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# Gröbner bases, local cohomology and reduction number

## Introduction

Let $`S=k[x_1,\mathrm{},x_n]`$ be a polynomial ring over a field $`k`$ of arbitrary characteristic. Let $`𝔐`$ be the maximal graded ideal of $`S`$. For any finitely generated graded $`S`$-module $`M`$ we will denote by $`H_𝔐^i(M)`$ the $`i`$th local cohomology of $`M`$ with respect to $`𝔐`$. Since $`H_𝔐^i(M)`$ is an artinian graded module, we may consider the largest non-vanishing degree

$$a_i(M)=\mathrm{max}\{n|H_𝔐^i(M)_n0\}$$

with the convention $`a_i(M)=\mathrm{}`$ if $`H_𝔐^i(M)=0`$. Note that $`H_𝔐^i(M)=0`$ for $`i>dimM`$. The Castelnuovo-Mumford regularity of $`M`$ is defined as

$$\mathrm{reg}(M)=\mathrm{max}\{a_i(M)+i|i0\}.$$

This invariant carries important information on the structure of $`M`$ \[EG\], \[O\]. Similarly, we define

$$a^{}(M)=\mathrm{max}\{a_i(M)|i0\}.$$

It is known that $`a^{}(M)+1`$ gives an upper bound for the regularity of the Hilbert function of $`M`$. Moreover, $`a^{}(M)`$ can be used to estimate $`a_d(M)`$, $`d=dimM`$, which is equal to the least non-vanishing degree of the canonical module of $`M`$ \[GW\]. The Castelnuovo-Mumford regularity $`\mathrm{reg}(M)`$ and the largest non-vanishing degree $`a^{}(M)`$ of local cohomology modules can be viewed as special cases of the more general invariants:

$`\mathrm{reg}_t(M)`$ $`=`$ $`\mathrm{max}\{a_i(M)+i|it\},`$
$`a_t^{}(M)`$ $`=`$ $`\mathrm{max}\{a_i(M)|it\},`$
where $`t=0,\mathrm{},d`$. These invariants have been studied in \[T1\], \[T2\], \[T3\].

For any homogeneous ideal $`I0`$ in $`S`$ we have $`\mathrm{reg}_t(S/I)=\mathrm{reg}_t(I)1`$ and $`a_t^{}(S/I)=a_t^{}(I)`$. Let $`\mathrm{Gin}(I)`$ denote the generic initial ideal of $`I`$ with respect to a given term order in generic coordinates. Bayer and Stillman \[BS2\] proved that $`\mathrm{reg}(I)=\mathrm{reg}(\mathrm{Gin}(I))`$ with respect to the reverse lexicographic term order and that if $`\mathrm{char}(k)=0`$, then $`\mathrm{reg}(\mathrm{Gin}(I))`$ is the maximum degree of the minimal generators of $`\mathrm{Gin}(I)`$. We will use their method to prove the following similar statements on $`\mathrm{reg}_t(I)`$ and $`a_t^{}(I)`$.

Corollary 1.4.  Let $`\mathrm{Gin}(I)`$ denote the generic initial ideal of $`I`$ with respect to the reverse lexicographic order. Then

(i) $`\mathrm{reg}_t(I)=\mathrm{reg}_t(\mathrm{Gin}(I))`$,

(ii) $`a_t^{}(I)=a_t^{}(\mathrm{Gin}(I))`$.

Corollary 2.5.  Assume that $`\mathrm{char}(k)=0`$. For any monomial $`x^A`$ let $`m(x^A)`$ denote the largest $`i`$ such that $`x_i`$ divides $`x^A`$. Then

(i) $`\mathrm{reg}_t(\mathrm{Gin}(I))`$ is the maximum degree of the minimal generators $`x^A`$ of $`\mathrm{Gin}(I)`$ with $`m(x^A)nt`$,

(ii) $`a_t^{}(\mathrm{Gin}(I))`$ is the maximum of $`\mathrm{deg}(x^A)+m(x^A)n`$ of the minimal generators $`x^A`$ of $`\mathrm{Gin}(I)`$ with $`m(x^A)nt`$.

The equality $`\mathrm{reg}_t(I)=\mathrm{reg}_t(\mathrm{Gin}(I))`$ was already proved by D. Bayer, H. Charalambous, and S. Popescu \[BCP\] from a different point of view. Let

$$0F_s\mathrm{}F_1F_0M$$

be a minimal free resolution of $`M`$ over $`S`$. Write $`b_i`$ for the maximum degree of the generators of $`F_i`$. Then the Castelnuovo-Mumford regularity $`\mathrm{reg}(M)`$ can be also defined by the formula $`\mathrm{reg}(M)=\mathrm{max}\{b_ii|i0\}.`$ Motivated by this definition Bayer, Charalambous, and Popescu introduced the $`l`$-regularity of $`M`$ as

$$l\text{-}\mathrm{reg}(M)=\mathrm{max}\{b_ii|il\}$$

and showed that $`l`$-$`\mathrm{reg}(I)=l`$-$`\mathrm{reg}(\mathrm{Gin}(I))`$ for the reverse lexicographic order. We shall see that

$`\mathrm{reg}_t(M)`$ $`=`$ $`\mathrm{max}\{b_ii|int\},`$
$`a_t^{}(M)`$ $`=`$ $`\mathrm{max}\{b_i|int\}.`$
Therefore, $`\mathrm{reg}_t(M)=(nt)`$-$`\mathrm{reg}(M)`$. It should be pointed out that Bayer, Charalambous and Popescu proved more than the equality $`l`$-$`\mathrm{reg}(I)=l`$-$`\mathrm{reg}(\mathrm{Gin}(I))`$, namely that the extremal Betti numbers of $`I`$ which correspond to the “jumps” in the regularity of the successive syzygy modules do not change when passing to a generic initial ideal of $`I`$. This result was extended to exterior algebras by A. Aramova and J. Herzog \[AH2\].

We will also use the method of Bayer and Stillman to study the reduction number of a graded algebra. Let $`𝔪`$ denote the maximal graded ideal of $`S/I`$. An ideal $`𝔞`$ of $`S/I`$ is called a reduction of $`𝔪`$ if $`𝔪^{r+1}=𝔞𝔪^r`$ for large $`r`$. The least number $`r`$ with this property is denoted by $`r_𝔞(S/I)`$. A reduction of $`𝔪`$ is said to be minimal if it does not contain any other reduction of $`𝔪`$. The reduction number $`r(S/I)`$ of $`S/I`$ is defined as the minimum $`r_𝔞(S/I)`$ of all minimal reductions $`𝔞`$ of $`𝔪`$. This number may be used to estimate $`\mathrm{reg}(S/I)`$ and $`a^{}(S/I)`$ \[T1\], \[T2\], \[T3\]. One may view $`r(S/I)`$ as a measure for the complexity of $`S/I`$ \[V\]. However, the relationship between $`r(S/I)`$ and $`r(S/\mathrm{in}(I))`$ is not well-understood. W. Vasconcelos conjectured that $`r(S/I)r(S/\mathrm{in}(I))`$ \[V, Conjecture 5.15\]. Recently, Bresinsky and Hoa \[BH\] proved that $`r(S/I)r(S/\mathrm{Gin}(I))`$. Inspired by their result we will show that equality holds for the reverse lexicographic order.

Theorem 4.3.  Let $`\mathrm{Gin}(I)`$ denote the generic initial ideal of $`I`$ with respect to the reverse lexicographic order. Assume that $`k`$ is an infinite field. Then

$$r(S/I)=r(S/\mathrm{Gin}(I)).$$

This theorem gives a pratical way to compute $`r(S/I)`$ by means of Gröbner bases since $`r(S/\mathrm{Gin}(I))`$ is the least number $`r`$ for which $`x_{nd}^{r+1}\mathrm{Gin}(I)`$ \[BH\]. We also give an example showing that Theorem 4.3 does not hold for an arbitrary term order.

The paper is divided into four sections. Section 1 deals with the invariance of $`\mathrm{reg}_t(I)`$ and $`a_t^{}(I)`$ when passing to certain initial ideal of $`I`$. Section 2 gives combinatorial descriptions of $`\mathrm{reg}_t(I)`$ and $`a_t^{}(I)`$ when $`I`$ is a Borel-fixed ideal. Section 3 investigates the relationships between the invariants $`\mathrm{reg}_t(M)`$ and $`a_t^{}(M)`$ and the syzygies of a graded module $`M`$. Section 4 is devoted to the study of the reduction number of $`S/I`$. For unexplained terminology we refer to the book of Eisenbud \[E\].

Acknowledgement.  The author is grateful to J. Herzog and L. T. Hoa for helpful suggestions.

## 1. Gröbner bases and cohomological invariants

Let $`I`$ be an arbitrary homogeneous ideal in the polynomial ring $`S=k[X]`$. Let $`R`$ denote the factor ring $`S/I`$. It is known that the cohomological invariants $`\mathrm{reg}_t(R)`$ and $`a_t^{}(R)`$ can be characterized in terms of a sequence $`z_1,\mathrm{},z_{t+1}`$ of linear forms in $`R`$.

Recall that $`z_1,\mathrm{},z_s`$ of homogeneous elements in $`R`$ is called a filter-regular sequence in $`R`$ if $`z_i𝔭`$ for any associated prime ideal $`𝔭𝔪`$ of $`(z_1,\mathrm{},z_{i1})`$, $`i=1,\mathrm{},s`$, where $`𝔪`$ denotes the maximal graded ideal of $`R`$. Note that if $`(z_1,\mathrm{},z_{i1})`$ has no associated prime ideal $`𝔭𝔪`$, then $`(z_1,\mathrm{},z_{i1})`$ is an $`𝔪`$-primary ideal and $`z_i`$ can be any homogeneous element of $`R`$. If $`k`$ is an infinite field, we may always assume that $`x_1,\mathrm{},x_n`$ is a filter-regular sequence in $`R`$ by a generic choice of variables.

Filter-regular sequences have their origin in the theory of Buchsbaum rings \[STC\]. Here we are mainly interested in the criterion that $`z_1,\mathrm{},z_s`$ is a filter-regular sequence if and only if

$$[(z_1,\mathrm{},z_{i1}):z_i]_m=(z_1,\mathrm{},z_{i1})_m,i=1,\mathrm{},s,$$

for large $`m`$ \[T1, Lemma 2.1\]. Such a sequence of linear forms was named almost regular in \[AH2\].

###### Theorem 1.1.

\[BS2, Theorem (1.10)\], \[T1, Proposition 2.2\], \[T3, Corollary 2.6\] Let $`z_1,\mathrm{},z_{t+1}`$ be a filter-regular sequence of linear forms in $`R`$. Then

(i)  $`\mathrm{reg}_t(R)`$ is the largest integer $`r`$ for which there is an index $`0it`$ such that

$$[(z_1,\mathrm{},z_i):z_{i+1}]_r(z_1,\mathrm{},z_i)_r,$$

(ii)  $`a_t^{}(R)`$ is the largest interger $`a`$ for which there is an index $`0it`$ such that

$$[(z_1,\mathrm{},z_i):z_{i+1}]_{a+i}(z_1,\mathrm{},z_i)_{a+i}.$$

The above characterizations of $`\mathrm{reg}_t(R)`$ and $`a_t^{}(R)`$ provide a link to Gröbner bases by means of the following result of Bayer and Stillman.

###### Lemma 1.2.

\[BS2, Lemma (2.2)\] Let $`\mathrm{in}(I)`$ denote the initial ideal with respect to the reverse lexicographic order of $`I`$. Let $`i=n,\mathrm{},1`$. For every integer $`m0`$,

$$[(I,x_n,\mathrm{},x_{i+1}):x_i]_m=(I,x_n,\mathrm{},x_{i+1})_m$$

if and only if

$$[(\mathrm{in}(I),x_n,\mathrm{},x_{i+1}):x_i]_m=(\mathrm{in}(I),x_n,\mathrm{},x_{i+1})_m.$$

###### Theorem 1.3.

Let $`I`$ be an arbitrary homogeneous ideal. Let $`\mathrm{in}(I)`$ denote the initial ideal of $`I`$ with respect to the reverse lexicographic order. Assume that $`x_n,\mathrm{},x_1`$ is a filter-regular sequence in $`S/I`$. Then

(i)  $`\mathrm{reg}_t(I)=\mathrm{reg}_t(\mathrm{in}(I))`$,

(ii)  $`a_t^{}(I)=a_t^{}(\mathrm{in}(I))`$.

###### Proof.

For any graded $`S`$-module $`M`$ let $`\delta (M)`$ denote the largest integer $`r`$ such that $`M_r0`$ with the convention $`\delta (M)=\mathrm{}`$ if $`M=0`$ and $`\delta (M)=\mathrm{}`$ if $`M`$ is not of finite length. For $`i=n,\mathrm{},1`$, $`\delta ((I,x_n,\mathrm{},x_{i+1}):x_i/(I,x_n,\mathrm{},x_{i+1}))`$ is just the largest integer $`r`$ such that $`[(I,x_n,\mathrm{},x_{i+1}):x_i]_r(I,x_n,\mathrm{},x_{i+1})_r.`$ The assumption that $`x_n,\mathrm{},x_1`$ is a filter-regular sequence in $`S/I`$ implies that $`\delta ((I,x_n,\mathrm{},x_{i+1}):x_i/(I,x_n,\mathrm{},x_{i+1}))<\mathrm{}`$ for $`i=n,\mathrm{},1`$. By Lemma 1.2,

$`\delta ((I,x_n,\mathrm{},x_{i+1}):x_i/(I,x_n,\mathrm{},x_{i+1}))`$
$`=\delta ((\mathrm{in}(I),x_n,\mathrm{},x_{i+1}):x_i/(\mathrm{in}(I),x_n,\mathrm{},x_{i+1})).`$
Hence $`\delta ((\mathrm{in}(I),x_n,\mathrm{},x_{i+1}):x_i/(\mathrm{in}(I),x_n,\mathrm{},x_{i+1}))<\mathrm{}`$ for $`i=n,\mathrm{},1`$. So $`x_n,\mathrm{},x_1`$ is a filter-regular sequence in $`S/\mathrm{in}(I)`$. Note that $`\mathrm{reg}_t(I)=\mathrm{reg}_t(R)+1`$ and $`a_t^{}(I)=a_t^{}(R)`$. Applying Theorem 1.1 we obtain

$`\mathrm{reg}_t(I)`$ $`=`$ $`\mathrm{max}\{\delta ((I,x_n,\mathrm{},x_{i+1}):x_i/(I,x_n,\mathrm{},x_{i+1}))|i=n,\mathrm{},nt\}+1`$
$`=`$ $`\mathrm{max}\{\delta ((\mathrm{in}(I),x_n,\mathrm{},x_{i+1}):x_i/(\mathrm{in}(I),x_n,\mathrm{},x_{i+1}))|i=n,\mathrm{},nt\}+1`$
$`=`$ $`\mathrm{reg}_t(\mathrm{in}(I)).`$
Similarly we have

$`a_t^{}(I)`$ $`=`$ $`\mathrm{max}\{\delta ((I,x_n,\mathrm{},x_{i+1}):x_i/(I,x_n,\mathrm{},x_{i+1}))n+i|i=n,\mathrm{},nt\}`$
$`=`$ $`\mathrm{max}\{\delta ((\mathrm{in}(I),x_n,\mathrm{},x_{i+1}):x_i/(\mathrm{in}(I),x_n,\mathrm{},x_{i+1}))n+i|i=n,\mathrm{},nt\}`$
$`=`$ $`a_t^{}(\mathrm{in}(I)).`$
Let the general linear group GL$`(n,k)`$ of invertible $`n\times n`$ matrices over $`k`$ act as a group of algebra automorphisms on $`S=k[x_1,\mathrm{},x_n]`$. There is a Zariski open set $`U`$ GL$`(n,k)`$ and a monomial ideal $`JS`$ such that for all $`gU`$ we have $`\mathrm{in}(gI)=J`$ (see e.g. \[E, Theorem 15.18\]). The ideal $`J`$ is called a generic initial ideal of $`I`$, denoted by $`\mathrm{Gin}(I)`$.

###### Corollary 1.4.

Let $`\mathrm{Gin}(I)`$ denote the generic initial ideal with respect to the reverse lexicographic order. Then

(i) $`\mathrm{reg}_t(I)=\mathrm{reg}_t(\mathrm{Gin}(I))`$,

(ii) $`a_t^{}(I)=a_t^{}(\mathrm{Gin}(I))`$.

###### Proof.

For a generic choice of coordinates we may assume that $`x_n,\mathrm{},x_1`$ is a filter-regular sequence in $`S/I`$. Hence the conclusions follow from Theorem 1.3. ∎

As mentioned in the introduction, the first statement of Corollary 1.4 can be deduced from a recent result of Bayer, Charalambous, and Popescu \[BCP\]. This will be discussed in Section 3.

## 2. Cohomological invariants of Borel-fixed monomial ideals

Let $``$ be the Borel subgroup of GL$`(n,k)`$ consisting of the upper triangular invertible matrices. A monomial ideal $`I`$ is called Borel-fixed if for all $`g`$, $`g(I)=I`$.

###### Theorem 2.1.

\[Ga\], \[BS1\] Let $`I`$ be an arbitrary homogeneous ideal. Then $`\mathrm{Gin}(I)`$ is a Borel-fixed ideal.

Borel-fixed ideals can be characterized as follows.

###### Lemma 2.2.

\[BS2, Proposition 2.7\] Let $`I`$ be a monomial ideal. Assume that $`\mathrm{char}(k)=0`$. Then $`I`$ is Borel-fixed if and only if whenever $`x_1^{p_1}\mathrm{}x_n^{p_n}I`$, then

$$x_1^{p_1}\mathrm{}x_i^{p_i+q}\mathrm{}x_j^{p_jq}\mathrm{}x_n^{p_n}I$$

for each $`1i<jn`$ and $`0qp_j`$.

In the following we will denote a monomial of $`S`$ by $`x^A`$ and by $`m(x^A)`$ the largest $`i`$ such that $`x_i`$ divides $`x^A`$.

###### Lemma 2.3.

Let $`I`$ be a Borel-fixed monomial ideal. Assume that $`\mathrm{char}(k)=0`$. For $`i=1,\mathrm{},n`$, let $`r_i`$ denote the largest integer $`r`$ such that

$$[(I,x_n,\mathrm{},x_{i+1}):x_i]_r(I,x_n,\mathrm{},x_{i+1})_r.$$

Then $`r_i=\mathrm{max}\{\mathrm{deg}(x^A)|x^A\text{is a minimal generator of }I\text{ with }m(x^A)=i\}1`$.

###### Proof.

Let $`r=\mathrm{max}\{\mathrm{deg}(x^A)|x^A\text{ is a minimal generator of }I\text{ with }m(x^A)=i\}1`$. We fix a minimal generator $`x^A`$ of $`I`$ of degree $`r+1`$ with $`m(x^A)=i`$. Write $`x^A=x^Bx_i`$. Then $`x^B[(I,x_n,\mathrm{},x_{i+1}):x_i]_r`$. Since $`x^BI`$ and since $`x^B`$ is not divisible by the variables $`x_n,\mathrm{},x_{i+1}`$, $`x^B(I,x_n,\mathrm{},x_{i+1})`$. Hence

$$[(I,x_n,\mathrm{},x_{i+1}):x_i]_r(I,x_n,\mathrm{},x_{i+1})_r.$$

To show that $`r_i=r`$ it suffices to show that

$$[(I,x_n,\mathrm{},x_{i+1}):x_i]_m=(I,x_n,\mathrm{},x_{i+1})_m,$$

for $`mr+1`$. Assume to the contrary that there is a monomial $`x^C[(I,x_n,\mathrm{},x_{i+1}):x_i]_m`$ but $`x^C(I,x_n,\mathrm{},x_{i+1})`$. Then $`x^Cx_i(I,x_n,\mathrm{},x_{i+1})`$ and $`x^C`$ is not divisible by the variables $`x_n,\mathrm{},x_{i+1}`$. Hence $`x^Cx_iI`$ and $`m(x^Cx_i)=i`$. Since $`\mathrm{deg}x^Cx_i=m+1r+2`$, $`x^Cx_i`$ is not a minimal generator of $`I`$. Therefore we can find a monomial $`x^DI`$ such that $`x^Cx_i=x^Dx_h`$ for some $`hi`$. Since $`x^CI`$, $`x^Cx^D`$ so that $`hi`$. Thus, $`x^D`$ is divisible by $`x_i`$ and we may write $`x^D=x^Ex_i`$. It follows that $`x^C=x^Ex_h`$. By Lemma 2.2, this implies $`x^CI`$, a contradiction. ∎

Now we can describe the invariants $`\mathrm{reg}_t(I)`$ and $`a_t^{}(I)`$ of a Borel-fixed ideal $`I`$ in terms of the minimal generators of $`I`$.

###### Theorem 2.4.

Let $`I`$ be a Borel fixed monomial ideal. Assume that $`\mathrm{char}(k)=0`$. For any monomial $`x^A`$ in $`S`$ we denote by $`m(x^A)`$ the maximum of the index $`j`$ such that $`x^A`$ is divided by $`x_j`$. Then

(i) $`\mathrm{reg}_t(I)`$ is the maximum degree of the minimal generators $`x^A`$ of $`I`$ with $`m(x^A)nt`$,

(ii) $`a_t^{}(I)`$ is the maximum of $`\mathrm{deg}(x^A)+m(x^A)n`$ of the minimal generators $`x^A`$ of $`I`$ with $`m(x^A)nt`$.

###### Proof.

For $`i=n,\mathrm{},1`$, let $`r_i`$ denote the largest integer $`r`$ such that

$$[(I,x_n,\mathrm{},x_{i+1}):x_i]_r(I,x_1,\mathrm{},x_{i+1})_r.$$

Then $`r_i<\mathrm{}`$ by Lemma 2.3. Hence $`x_n,\mathrm{},x_1`$ is a filter-regular sequence in $`S/I`$. Note that $`\mathrm{reg}_t(I)=\mathrm{reg}_t(R)+1`$ and $`a_t^{}(I)=a_t^{}(R)`$. By Theorem 1.1 and Lemma 2.3 we obtain

$`\mathrm{reg}_t(I)`$ $`=`$ $`\mathrm{max}\{r_i+1|i=n,\mathrm{},nt\}`$
$`=`$ $`\mathrm{max}\{\mathrm{deg}(x^A)|x^A\text{is a minimal generator of }I\text{ with }m(x^A)nt\},`$
$`a_t^{}(I)`$ $`=`$ $`\mathrm{max}\{r_in+i+1|i=n,\mathrm{},nt\}`$
$`=`$ $`\mathrm{max}\{\mathrm{deg}(x^A)+m(x^A)n|x^A\text{is a minimal generator of }I`$
$`\text{ with }m(x^A)nt\}.`$
Remark.  J. Herzog has informed the author that Theorem 2.4 can be derived from Eliahou-Kervaire’s resolution for a stable monomial ideal \[EK\] (see also \[AH1\]).

###### Corollary 2.5.

Let $`I`$ be an arbitrary homogeneous ideal. Let $`\mathrm{Gin}(I)`$ denote the generic initial ideal of $`I`$. Assume that $`\mathrm{char}(k)=0`$. Then

(i) $`\mathrm{reg}_t(\mathrm{Gin}(I))`$ is the maximum degree of the minimal generators $`x^A`$ of $`\mathrm{Gin}(I)`$ with $`m(x^A)nt`$,

(ii) $`a_t^{}(\mathrm{Gin}(I))`$ is the maximum of $`\mathrm{deg}(x^A)+m(x^A)n`$ of the minimal generators $`x^A`$ of $`\mathrm{Gin}(I)`$ with $`m(x^A)nt`$.

###### Proof.

By Theorem 2.1, $`\mathrm{Gin}(I)`$ is a Borel-fixed ideal. Hence the conclusions follow from Theorem 2.4. ∎

## 3. Syzygies and cohomological invariants

Let $`M`$ be an arbitrary graded module over the polynomial ring $`S=k[x_1,\mathrm{},x_n]`$. Let

$$0F_s\mathrm{}F_1F_0M$$

be a minimal free resolution of $`M`$ over $`S`$. Write $`b_i`$ for the maximum degree of the generators of $`F_i`$. Motivated by the well-known formula $`\mathrm{reg}(M)=\mathrm{max}\{b_ii|i0\}`$ Bayer, Charalambous and Popescu \[BCP\] introduced the $`l`$-regularity

$$l\text{-}\mathrm{reg}(M)=\mathrm{max}\{b_ii|il\}$$

and proved that $`l`$-$`\mathrm{reg}(I)=`$ $`l`$-$`\mathrm{reg}(\mathrm{Gin}(I))`$ for the reverse lexicographic order. Following an argument of Eisenbud in \[E\] we obtain the following relationships between the degree $`b_i`$ and the invariants $`\mathrm{reg}_t(M)`$ and $`a_t^{}(M)`$. From this one can see that $`\mathrm{reg}_t(M)=(nt)\text{-}\mathrm{reg}(M).`$ Hence the equality $`\mathrm{reg}_t(I)=\mathrm{reg}_t(\mathrm{Gin}(I))`$ is only a consequence of the result of Bayer, Charalambous, and Popescu.

###### Theorem 3.1.

Let $`M`$ be an arbitrary graded $`S`$-module of finite type. Then

(i) $`\mathrm{reg}_t(M)=\mathrm{max}\{b_ii|int\}`$,

(ii) $`a_t^{}(M)=\mathrm{max}\{b_i|int\}n`$.

###### Proof.

By local duality (see e.g. \[E, Theorem A4.2\]) we have $`H_𝔐^i(M)=\mathrm{Ext}_S^{ni}(M,S(n))^{},`$ where  denotes the Matlis duality. From this it follows that

$$a_i(M)=\mathrm{max}\{m|\mathrm{Ext}_S^{ni}(M,S)_{mn}0\}.$$

Hence

$`\mathrm{reg}_t(M)`$ $`=`$ $`\mathrm{max}\{m|\mathrm{Ext}_S^{ni}(M,S)_{mn+i}0\text{for some}it\}`$
$`=`$ $`\mathrm{max}\{m|\mathrm{Ext}_S^i(M,S)_{mi}0\text{for some}int\},`$
$`a_t^{}(M)`$ $`=`$ $`\mathrm{max}\{m|\mathrm{Ext}_S^{ni}(M,S)_{mn}0\text{for some}it\}`$
$`=`$ $`\mathrm{max}\{m|\mathrm{Ext}_S^i(M,S)_{mn}0\text{for some}int\}.`$
On the other hand, by \[BCP, Proposition 1.2\] (which is based on \[E, Proposition 20.16\]) we know that

$$\mathrm{max}\{m|\mathrm{Ext}_S^i(M,S)_{mi}0\text{for some}int\}=\mathrm{max}\{b_ii|int\}.$$

Hence (i) is immediate.

To prove (ii) we have to modify the proof of \[E, Proposition 20.16\] as follows. Put

$$m^{}=\mathrm{max}\{b_i|int\}n.$$

Let $`i`$ be any index $`nt`$. Then $`F_i`$ has no generators of degree $`m^{}+n+1`$, so $`F_i^{}=\mathrm{Hom}_S(F_i,S)`$ must be zero in degree $`m^{}n1`$. Since $`\mathrm{Ext}_S^i(M,S)`$ is the homology of the dual of the resolution of $`M`$ at $`F_i^{}`$, $`\mathrm{Ext}_S^i(M,S)_r=0`$ for $`rm^{}n1`$. Now let $`i`$ be the largest integer $`nt`$ such that $`b_in=m^{}`$. Then $`F_i^{}`$ has $`S(m^{}+n)`$ as a summand, whereas $`F_{i+1}^{}`$ has no summand of the form $`S(r)`$ with $`rm^{}+n`$. By the minimality of the resolution, the summand $`S(m^{}+n)`$ of $`F_i^{}`$ must map to zero in $`F_{i+1}^{}`$. Moreover, nothing in $`F_{i1}^{}`$ can map on to the generator of $`S(m^{}+n)`$ in $`F_i^{}`$, so it gives a nonzero class in $`\mathrm{Ext}_S^i(M,S)`$ of degree $`m^{}n`$. Thus,

$$\mathrm{max}\{m|\mathrm{Ext}_S^i(M,S)_{mn}0\text{for some}int\}=m^{}=\mathrm{max}\{b_i|int\}n,$$

which implies (ii). ∎

Let $`\mathrm{Syz}_t(E)`$ denote the $`t`$-th syzygy module of $`M`$ which is defined as the kernel of the map $`F_tF_{t1}`$. There is the following relationships between the cohomological invariants of $`M`$ and those of its syzygy modules.

###### Corollary 3.2.

Let $`M`$ be an arbitrary graded $`S`$-module of finite type. Then

(i) $`\mathrm{reg}_t(M)=\mathrm{reg}(\mathrm{Syz}_{nt}(M))+nt`$,

(ii) $`a_t^{}(M)=a^{}(\mathrm{Syz}_{nt}(M))`$.

###### Proof.

Note that $`0F_r\mathrm{}F_{nt+1}F_{nt}\mathrm{Syz}_{nt}(M)`$ is a minimal free resolution of $`\mathrm{Syz}_{nt}(M)`$. Then applying Theorem 3.1 twice we get

$`\mathrm{reg}_t(M)`$ $`=`$ $`\mathrm{max}\{b_ii|int\}=\mathrm{reg}(\mathrm{Syz}_{nt}(M))+nt,`$
$`a_t^{}(M)`$ $`=`$ $`\mathrm{max}\{b_i|int\}n=a^{}(\mathrm{Syz}_{nt}(M)).`$
###### Corollary 3.3.

Let $`I`$ be an arbitrary homogeneous ideal of $`S`$. Then

(i) $`\mathrm{reg}(\mathrm{Syz}_t(I))=\mathrm{reg}(\mathrm{Syz}_t(\mathrm{Gin}(I))`$,

(ii) $`a^{}(\mathrm{Syz}_t(I))=a^{}(\mathrm{Syz}_t(\mathrm{Gin}(I))`$.

###### Proof.

This follows from Corollary 1.4 and Corollary 3.2. ∎

Assume that $`F_i=_jS(j)^{\beta _{i,j}}.`$ Then $`\beta _{i,j}`$ are called the Betti numbers of $`M`$. If $`m=l`$-$`\mathrm{reg}(M)(l+1)`$-$`\mathrm{reg}(M)`$, then $`\beta _{l,m+l}`$ is called an extremal Betti number of $`M`$. This amounts to saying that $`\beta _{l,m+l}0`$ and $`\beta _{i,j+i}=0`$ for all $`il`$ and $`jm`$. Hence, the extremal Betti numbers pinpoint “jumps” in the regularity of the successive syzygy modules. Bayer, Charalambous and Popescu \[BCP, Theorem 1.6\] proved that the extremal Betti numbers of a homogeneous ideal $`I`$ do not change when passing to a generic initial ideal of $`I`$. See also an alternate proof by Aramova and Herzog in \[AH2\] where they extended this result to exterior algebras. Viewed in terms of local cohomology modules, an extremal Betti number of $`M`$ is the dimension of a graded piece of a local cohomology module of $`M`$ which corresponds to a “jump” of the regularity $`\mathrm{reg}_t(M)`$.

## 4. Gröbner bases and reduction number

Let $`I`$ be an arbitrary homogeneous ideal of the polynomial ring $`S=k[x_1,\mathrm{},x_n]`$. Let $`𝔪`$ be the maximal graded ideal of the factor ring $`S/I`$. Let $`J`$ be an ideal of $`S`$ which contains $`I`$. Then $`𝔞=J/I`$ is a reduction of $`𝔪`$ if $`S/J`$ is of finite length, and $`r_𝔞(S/I)`$ is the largest non-vanishing degree of $`S/J`$. If $`k`$ is an infinite field, a reduction of $`𝔪`$ is minimal if and only if it is generated by $`d`$ elements, where $`d=dimS/I`$.

Vasconcelos conjectured that $`r(S/I)r(S/\mathrm{in}(I))`$ \[V, Conjecture 5.15\]. Recently, Bresinsky and Hoa \[BH, Theorem 12\] proved this inequality for generic initial ideals. Inspired by their paper, we will show that equality holds for the reverse lexicographic order. This will follow from the following observation.

###### Lemma 4.1.

Let $`\mathrm{in}(I)`$ denote the initial ideal of $`I`$ with respect to the reverse lexicographic term order. Assume that $`𝔞=(I,x_n,\mathrm{},x_{nd+1})/I`$ is a minimal reduction of $`𝔪`$. Then $`𝔟=(\mathrm{in}(I),x_n,\mathrm{},x_{nd+1})/\mathrm{in}(I)`$ is a minimal reduction of the maximal graded ideal of $`S/\mathrm{in}(I)`$ and

$$r_𝔞(S/I)=r_𝔟(S/\mathrm{in}(I)).$$

###### Proof.

Put $`r_𝔞(S/I)=r`$. Then $`r`$ is the largest non-vanishing degree of the factor ring $`S/(I,x_n,\mathrm{},x_{nd+1})`$ and therefore of $`S/\mathrm{in}(I,x_n,\mathrm{},x_{nd+1})`$ since these graded rings share the same Hilbert function. By \[BS2, Lemma (2.2)\] we have

$$\mathrm{in}(I,x_n,\mathrm{},x_{nd+1})=(\mathrm{in}(I),x_n,\mathrm{},x_{nd+1}).$$

Hence $`r`$ is also the largest non-vanishing degree of $`S/(\mathrm{in}(I),x_n,\mathrm{},x_{nd+1})`$. Note that $`dimS/\mathrm{in}(I)=d`$. Then we can conclude that $`𝔟`$ is a minimal reduction of the maximal graded ideal of $`S/\mathrm{in}(I)`$ and that $`r_𝔟(S/\mathrm{in}(I))=r`$. ∎

The following result shows that generic minimal reductions always have the smallest reduction number.

###### Lemma 4.2.

Assume that $`k`$ is an infinite field. For a generic choice of linear forms $`y_1,\mathrm{},y_d`$, $`𝔞=(I,y_1,\mathrm{},y_d)/I`$ is a minimal reduction of $`𝔪`$ with

$$r_𝔞(S/I)=r(S/I).$$

###### Proof.

First observe that $`𝔞`$ is a minimal reduction of $`𝔪`$ if there is a number $`r`$ such that $`(I,y_1,\mathrm{},y_d)_{r+1}=S_{r+1}`$ and $`r_𝔞(S/I)`$ is the minimum of such numbers. It is clear that $`(I,y_1,\mathrm{},y_d)_{r+1}=S_{r+1}`$ if and only if $`dim_k(I,y_1,\mathrm{},y_d)_{r+1}=dim_kS_{r+1}`$. Let $`y_i=\alpha _{i1}x_1+\mathrm{}+\alpha _{in}x_n,i=1,\mathrm{},d,`$ where $`\alpha =(\alpha _{ij})k^{dn}`$. Then we can express the condition $`dim_k(I,y_1,\mathrm{},y_d)_{r+1}=dim_kS_{r+1}`$ as the non-vanishing of certain polynomial $`f_r(u)`$ at $`\alpha `$, where $`u=(u_{ij})`$ is a family of $`dn`$ variables. Let $`z_i=u_{i1}x_1+\mathrm{}+u_{in}x_n,i=1,\mathrm{},d`$. Put $`S_u=k(u)[x_1,\mathrm{},x_n]`$ and $`I_u=IS_u`$. If $`r(S/I)=s`$ and if $`𝔞`$ is any minimal reduction of $`𝔪`$ with $`r_𝔞(S/I)=s`$ , then $`f_s(\alpha )0`$. Hence $`f_s(u)0`$. Therefore, $`𝔟=(I_u,z_1,\mathrm{},z_d)/I_u`$ is a minimal reduction of the maximal graded ideal of $`S_u/I_u`$ and $`r_𝔟(S_u/I_u)s`$. Put $`r=r_𝔟(S_u/I_u)`$. Then $`f_{r1}(u)=0`$ and $`f_r(u)0`$. Thus, there is a non-empty open set of the space $`k^{dn}`$ such that if $`\alpha U`$ then $`f_{r1}(\alpha )=0`$ and $`f_r(\alpha )0`$. Hence $`r_𝔞(S/I)=r`$. So we obtain $`rr(S/I)`$. Hence $`r=r(S/I)`$. ∎

###### Theorem 4.3.

Let $`\mathrm{Gin}(I)`$ denote the generic initial ideal of $`I`$ with repsect to the reverse lexicographic order. Assume that $`k`$ is an infinite field. Then

$$r(S/I)=r(S/\mathrm{Gin}(I)).$$

###### Proof.

By Lemma 4.2 we may assume that the ideal $`𝔞=(I,x_n,\mathrm{},x_{nd+1})/I`$, $`d=dimS/I`$, is a minimal reduction of $`𝔪`$ with

$$r(S/I)=r_𝔞(S/I).$$

Let $`𝔟=(\mathrm{Gin}(I),x_n,\mathrm{},x_{nd+1})/\mathrm{Gin}(I)`$. By Lemma 4.1, $`𝔟`$ is a minimal reduction of the maximal graded ideal of $`S/\mathrm{Gin}(I)`$ and

$$r_𝔞(S/I)=r_𝔟(S/\mathrm{Gin}(I))r(S/\mathrm{Gin}(I)).$$

By \[BH, Theorem 12\] we know that $`r(S/I)r(S/\mathrm{Gin}(I))`$, hence the conclusion. ∎

Remark.  The reduction number $`r(S/\mathrm{Gin}(I))`$ can be easily computed. Bresinsky and Hoa \[BH, Theorem 11\] showed that $`r(S/\mathrm{Gin}(I))`$ is the least number $`r`$ for which $`x_{nd}^{r+1}\mathrm{Gin}(I)`$. This fact can be also deduced from Lemma 2.3.

Now we will give an example showing that Theorem 4.3 does not hold for an arbitrary term order.

Example.  Let $`S=k[x_1,x_2,x_3]`$ and $`I=(x_1^2,x_1x_3x_2^2)`$. The ideal $`𝔞=(I,x_3)/I`$ is a minimal reduction of the maximal graded ideal of $`S/I`$ with

$$r_𝔞(S/I)=r(S/I)=2.$$

It is not hard to check that $`\mathrm{Gin}(I)=(x_1^2,x_1x_2,x_1x_3^2,x_2^4)`$ with respect to the lexicographic order. Let $`𝔪`$ denote the maximal graded ideal of $`S/\mathrm{Gin}(I)`$. It is easy to verify that $`H_𝔪^0(S/\mathrm{Gin}(I))=(x_1,x_2^4)/(x_1^2,x_1x_2^2,x_2^4,x_1x_3)`$. Hence the largest non-vanishing degree of $`H_𝔪^0(S/\mathrm{Gin}(I))`$ is 2 (that is the degree of $`x_1x_3\mathrm{Gin}(I)`$). By \[T1, Proposition 2.3 and Corollary 3.3\] we have $`\mathrm{reg}(S/\mathrm{Gin}(I))=\mathrm{max}\{2,r_𝔟(S/\mathrm{Gin}(I))\}`$ for any minimal reduction $`𝔟`$ of $`𝔪`$. If $`𝔟=(\mathrm{Gin}(I),x_3)/\mathrm{Gin}(I)`$, then $`r_𝔟(S/\mathrm{Gin}(I))=3`$. Thus, $`\mathrm{reg}(S/\mathrm{Gin}(I))=3`$. From this it follows that $`r_𝔟(S/\mathrm{Gin}(I))=3`$ for any minimal reduction $`𝔟`$ of $`𝔪`$. Hence

$$r(S/\mathrm{Gin}(I))=3>r(S/I).$$

## References

\[AH1\] A. Aramova and J. Herzog, Koszul cycles and Eliahou-Kervaire type resolutions, J. Algebra 181 (1996), 347-370.

\[AH2\] A. Aramova and J. Herzog, Almost regular sequences and Betti numbers, preprint.

\[BCP\] D. Bayer, H. Charalambous and S. Popescu, Extremal Betti numbers and applications to monomial ideals, preprint.

\[BS1\] D. Bayer and M. Stillman, A theorem on refining divison orders by the reverse lexicographic orders, Duke J. Math. 55 (1987), 321-328.

\[BS2\] D. Bayer and M. Stillman, A criterion for detecting $`m`$-regularity, Invent. Math. 87 (1987), 1-11.

\[BH\] H. Bresinsky and L.T. Hoa, On the reduction number of some graded algebras, Proc. Amer. Math. Soc. 127 (1999), 1257-1263.

\[E\] D. Eisenbud, Commutative Algebra with a viewpoint toward Algebraic Geometry, Springer, 1994.

\[EG\] D. Eisenbud and S. Goto, Linear free resolutions and minimal multiplicities, J. Algebra 88 (1984), 89-133.

\[EK\] S. Eliahou and M. Kervaire, Minimal resolutions of some monomial ideals, J. Algebra 129 (1990), 1-25.

\[Ga\] A. Galligo, Théorème de division et stabilité en géometrie analytique locale, Ann. Inst. Fourier 29 (1979), 107-184.

\[GW\] S. Goto and K. Watanabe, On graded ring I, J. Math. Soc. Japan 30 (1978), 179-213.

\[O\] A. Ooishi, Castelnuovo regularity of graded rings and modules, Hiroshima Math. J. 12 (1982), 627-644.

\[SCT\] P. Schenzel, N. V. Trung, and N. T. Cuong, Verallgemeinerte Cohen-Macaulay-Moduln, Math. Nachr. 85 (1978), 57-73.

\[T1\] N. V. Trung, Reduction exponent and degree bounds for the defining equations of a graded ring, Proc. Amer. Math. Soc. 102 (1987), 229-236.

\[T2\] N. V. Trung, The Castelnuovo regularity of the Rees algebra and the associated graded ring, Trans. Amer. Math. Soc. 350 (1998), 2813-2832.

\[T3\] N. V. Trung, The largest non-vanishing degree of graded local cohomology modules, J. Algebra 215 (1999), 481-499.

\[V\] W. Vasconcelos, Cohomological degrees of graded modules, in: Six Lectures on Commutative Algebra, Progress in Mathematics 166, Birkhäuser, Boston, 1998, 345-392.


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# 1 Introduction

## 1 Introduction

The notion of purification of a mixed state plays an important role in several contexts, . It provides insight into the question of decoherence. It is important in quantum information theory from several points of view. For instance, many quantitative measures such as the maximal singlet fraction may be explicitly defined in terms of purifications.

The purpose of this note is to provide an explicit parametrization of all possible purifications of a mixed state in two dimensions, and joint purifications (if any) of two mixed states in a two dimensional Hilbert space. In terms of this explicit parametrization, this note recovers many of the quantitative measures mentioned above. In particular, it shows that the calculation of such measures reduces to optimization problems on the real orthogonal groups, $`SO(2,R)`$ and $`SO(3,R)`$.

The balance of this note is organized as follows. In the next section a precise definition of what we mean by purification and joint purification is provided. The same section derives the parametrizations referred to before. The III section shows how to reduce calaculations of measures in quantum information to optimization problems, and gives some instances of when this can be done in closed form. As a byproduct, some insight into solving certain variations of the classical Procustes problem is obtained. Section IV offers some conclusions. In an attempt to extend this mixed states of higher dimensions, we provide a Bloch sphere like characterization of three dimensional mixed and pure states in the appendix. The final section offers some conclusions.

## 2 Parametrization of Purifications

First, a mixed $`2\times 2`$ state is psd, trace $`1`$ matrix, $`\rho `$. A purification of $`\rho `$ is a psd, trace $`1`$, projection, $`P_\rho `$, operating in $`C^2C^2`$, such that the partial trace over the second $`C^2`$ factor of $`P_\rho `$ yields $`\rho `$. Likewise, given a pair, $`\rho _1,\rho _2`$ of mixed states in $`C^2`$, every pure state $`P_{\rho _1,\rho _2}`$ in $`C^2C^2`$ whose partial trace over the first (resp. second) $`C^2`$ factor is $`\rho _2`$ (resp. $`\rho _1`$) is said to be a joint purification of the pair $`\rho _1,\rho _2`$.

Mixed states in $`C^2`$ may be represented in many fashions. However, one suitable choice for the purpose at hand is the following

$$\rho =\frac{1}{2}(I_2+\underset{i=1}{\overset{3}{}}\beta _i\sigma _i)$$

where $`\beta _iR,i=1,\mathrm{},3`$ and $`i=1,2,3`$ stands for $`i=x,y,z`$ respectively. It is well known that $`\beta 1`$, with equality precisely for those $`\rho `$ which correspond to pure states.

For the same reasons, a mixed state in $`C^2C^2`$ are best represented in the following fashion

$$\rho =\frac{1}{2}(I_4+\underset{i=1}{\overset{3}{}}\beta _i\sigma _iI_2+\underset{i=1}{\overset{3}{}}\gamma _iI_2\sigma _i+\underset{l=1}{\overset{3}{}}\underset{k=1}{\overset{3}{}}\delta _{lk}\sigma _l\sigma _k)$$
(2.1)
for real $`\beta _i,\gamma _i,\delta _{lk}`$. This representation is quite popular in the literature. However, to the best of our knowledge, it is never refined further to obtain a Bloch sphere like picture. This is needed for our purposes. The following characterization of mixed states and pure states follows from a direct calculation of squares of a Hermitian matrix (psd matrices are squares of Hermitian matrices and pure states are psd matrices which equal their squares). To avoid circumlocution, we call the vector of $`\beta _i`$’s as $`\beta `$, the vector of $`\gamma _i`$’s as $`\gamma `$ and the matrix of $`\delta _{kl}`$’s, $`\delta `$.

###### Proposition 2.1

Every mixed state in $`C^2C^2`$ is of the form in Equation (2.1), with $`\beta =\frac{1}{2}(\kappa \beta _0+\delta _0\gamma _0)`$, $`\gamma ==\frac{1}{2}(\kappa \gamma _0+\delta _0^T\beta _0)`$, $`\delta =\frac{1}{2}(\kappa \delta _0(\text{a}dj\delta _0)^T\beta _0\gamma _0^T)`$, for any $`\beta _0,\gamma _0R^3`$, $`\delta _0gl(3,R)`$, $`\kappa R`$ satisfying $`\beta _0^2+\gamma _0^2+\text{T}r(\delta _0^T\delta _0)4`$ and $`\kappa `$ is the positive square root of the difference of the RHS and the LHS of this inequality. Every pure state is of the form in Equation (2.1), with $`\beta =\delta \gamma `$, $`\gamma =\delta ^T\beta `$, $`\delta =[\text{a}dj(\delta )]^T+\beta \gamma ^T`$, $`\beta ^2+\gamma ^2+\text{T}r(\delta ^T\delta )=3`$.

Proof: The proof is a straightforward calculation. We will just record one important calculation going into the verification of this proposition, which will be needed for other purposes in this work. If $`\rho _1,\rho _2`$ are two mixed states represented via the form in Equation (2.1), then the trace of their product is

$$\text{T}r(\rho _1\rho _2)=\frac{1}{4}(1+<\beta _1,\beta _2>+<\gamma _1,\gamma _2>+\text{T}r(\delta _2^T\delta _1))$$
(2.2)
Next, note that the partial traces of such a $`\rho `$ (pure or impure) are precisely the $`2\times 2`$ matrices $`\frac{1}{2}(I_2+_{i=1}^3\beta _i\sigma _i)`$, $`\frac{1}{2}(I_2+_{i=1}^3\gamma _i\sigma _i)`$. This, of course, directly implies that for any mixed state the lengths of $`\beta `$ and $`\gamma `$ is at most one. Further, a simple calculation, left to the reader, shows i) $`\text{d}et(\delta )=\beta ^21`$ for a pure state; ii) $`\beta =\gamma `$ for a pure state.

Returning to pure states, it follows from $`\delta =[\text{a}dj(\delta )]^T+\beta \gamma ^T`$, $`\gamma =\delta ^T\beta `$ and $`\text{d}et(\delta )=\beta ^21`$, that

$$\delta \delta ^T=(1\beta ^2)I_3+\beta \beta ^T$$
(2.3)
The following result says that this condition is essentially sufficient to determine purifications of the state, $`\frac{1}{2}(I_2+_{i=1}^3\beta _i\sigma _i)`$. This result also provides a complete parametrization of such purifications.

###### Theorem 2.1

Let $`\frac{1}{2}(I_2+_{i=1}^3\beta _i\sigma _i)`$ be a $`2\times 2`$ mixed state. Then all possible purifications, $`P_\rho `$ may be parametrized as matrices of the form in Equation (2.1), with $`\beta `$ the given the $`\beta `$, $`\gamma =\delta ^T\beta `$, $`\delta `$ any solution of the system of equations:

$`\delta \delta ^T`$ $`=`$ $`(1\beta ^2)I_3+\beta \beta ^T`$ (2.4)
$`\text{ }det(\delta )`$ $`=`$ $`\beta ^21`$
This system of equations is always solvable. Further, the general solution to this system (and thus the general purification, $`P_\rho `$) is provided by $`\delta =\stackrel{~}{\delta }S,SSO(3,R)`$, with $`\stackrel{~}{\delta }`$ one particular solution of this system, Equation (2.4). Further, the set of purifications of $`\rho `$ is parametrized by $`SO(3,R)`$ when $`\beta <1`$ and by the unit sphere, $`SR^3`$ when $`\beta =1`$.

Proof: First, it is clear that any purification has to satisfy the the system Equation (2.4). Proving the converse statement requires first proving that the respective system does have a solution, for any given $`\beta `$ within the closed unit sphere in $`R^3`$, and then that with the choice of $`\beta `$, $`\gamma `$ and $`\delta `$ in the statement of the theorem, $`P_\rho `$ is indeed pure. In other words, this choice of $`\beta ,\gamma ,\delta `$ indeed satisfies the defining relations for pure states, viz., $`\beta ^2+\gamma ^2+\text{T}r(\delta ^T\delta )=3`$, $`\beta =\delta \gamma ;\gamma =\delta ^T\beta `$ and finally, $`\delta =[\text{a}dj(\delta )]^T+\beta \gamma ^T`$.

Case I: $`\beta =0`$ . In this case $`\beta `$ is $`0`$. So the system Equation (2.4) reduces to

$$DD^T=I_3,\text{d}et(D)=1$$

Clearly any matrix in $`O(3,R)`$ with determinant, $`1`$, is a solution. In this case, $`\gamma =D^T\beta =0`$, and $`D\gamma =D0=0=\beta `$. So of the defining relations for pure states, only the first and the fourth need checking. The first reduces to verifying $`\text{T}r[DD^T]=3`$ (since $`\beta =\gamma =0`$), which obviously holds. The final equation now becomes $`D=(\text{a}dj(D))^T`$, which also holds since $`\text{d}et(D)=1`$.

If $`\stackrel{~}{D}O(3)`$ is one solution to Equation (2.4), then so is $`\stackrel{~}{D}C,CSO(3,R)`$. Conversely, if $`D`$ is a second solution, then $`C=\stackrel{~}{D}^1D`$ exists and satisifies,

$$CC^T=\stackrel{~}{D}^1DD^T\stackrel{~}{D^T}^1=(\stackrel{~}{D^T}\stackrel{~}{D})^1=I_3$$

Obviously $`\text{d}et(C)=1`$. So $`CSO(3,R)`$.

Case II: $`0<\beta <1`$: First, the matrix $`(1\beta ^2)I_3+\beta \beta ^T`$ is positive definite. Indeed $`v^T[(1\beta ^2)I_3+\beta \beta ^T]v=v^Tv\beta ^T\beta v^Tv+(<\beta ,v>)^2`$ is positive, for $`v0`$, since $`\beta <1`$. So there is always a matrix $`\delta `$ satisfying $`\delta \delta ^T=(1\beta ^2)I_3+\beta \beta ^T`$.

Let us compute the determinant of such a $`\delta `$. We get

$$(\text{d}et(\delta ))^2=(1\beta ^2)^2$$

Indeed, the eigenvectors of $`(1\beta ^2)I_3+\beta \beta ^T`$ are $`\beta `$ corresponding to eigenvalue $`1`$ and any two vectors orthogonal to $`\beta `$ (in $`R^3`$) corresponding to the repeated eigenvalue $`1\beta ^2`$. From this the previous equation follows trivially. So, $`\text{d}et(\delta )`$, for a given solution $`\delta `$ of the first equation in the system Equation (2.4), is either the positive or negative square root of $`(1\beta ^2)^2`$. To ensure the negative square root, we multiply the given solution $`\delta `$ by $`I_3`$ if needed. This also solves the first equation in Equation (2.4) and has the desired determinant.

Defining $`\gamma =\delta ^T\beta `$, it is easy to verify $`\beta =\delta \gamma `$ and $`\delta =(\text{a}dj(\delta ))^T+\beta \gamma ^T`$. Indeed, $`\delta \gamma =\delta \delta ^T\beta =(1\beta ^2)\beta +\beta \beta ^T\beta =\beta `$, yielding the desired conclusion. To verify, $`\beta ^2+\gamma ^2+\text{T}r(\delta \delta ^T)=3`$, we note first that upon taking trace on both sides of the first line in the system (2.4) yields, $`\text{T}r(\delta \delta ^T)=32\beta ^2`$. Since $`\text{T}r(\delta ^T\delta )=\text{T}r(\delta \delta ^T)`$, it suffices to show that $`\delta ^T\beta ^2=\beta ^2`$. But $`\delta ^T\beta ^2=\beta ^T\delta \delta ^T\beta =\beta ^T[(1\beta ^2)I_3+\beta \beta ^T]\beta =\beta ^2`$. Finally, to show $`\delta =[\text{a}dj(\delta )]^T+\beta \gamma ^T`$, we will verify the transposed version. Since, $`\delta `$ is invertible, we may premultiply both sides of the first line in the system Equation (2.4) by $`\delta ^1`$. This, bearing in mind the second line of the system (2.4), yields

$$\delta ^T=[\text{a}dj(\delta )]+\delta ^1\beta \beta ^T=[\text{a}dj(\delta )]+\gamma \beta ^T$$

since it was just shown that $`\delta \gamma =\beta `$ holds.

To show that the $`\delta `$ of all purifications is given by $`\stackrel{~}{\delta }C,CSO(3,R)`$, with $`\stackrel{~}{\delta }`$ one particular solution of the system (2.4), note first that $`\delta =\stackrel{~}{\delta }C`$ trivially satisfies (2.4). Conversely, if both $`\delta `$ and $`\stackrel{~}{\delta }`$ satisfy Equation (2.4), the polar decomposition theorem plus the fact that both $`\delta `$ and $`\stackrel{~}{\delta }`$ have the same determinant implies that there is a $`CSO(3,R)`$ such that $`\delta =\stackrel{~}{\delta }C`$ (for an argument which eschews the polar decomposition theorem see the remark following the proof).

Case III: $`\beta =1`$ \- In this case the system (2.4) reduces to

$$DD^T=\beta \beta ^T,\text{d}et(D)=0$$
(2.5)
. Since per the first equation $`DD^T`$ is rank one, the second equation is superfluous. Once again there is at least one solution to Equation (2.5), viz $`\stackrel{~}{\delta }=\beta \beta ^T`$, for the given $`\beta `$.

Next, to verify that any solution to Equation (2.5), together with the given $`\beta `$ yields a purification, we first observe that $`\delta \gamma =\delta \delta ^T\beta =\beta `$, since $`\beta =1`$. Just as in Case II, $`\gamma =\beta =1`$. This together with the obvious property that $`\text{T}r(\delta ^T\delta )=\beta ^2=1`$ yields $`\beta ^2+\gamma ^2+\text{T}r(\delta ^T\delta )=3`$. To verify, the remaining condition, first note that the matrix $`\delta `$ is also a rank one matrix. Indeed, the rank of $`\delta `$ is the same as that of $`\delta \delta ^T`$ (this is valid for any square matrix). So $`\delta `$ may be written in the form $`\delta =vu^T`$ for some vectors $`u,vR^3`$. So,

$$\text{T}r(\delta \delta ^T)=\text{T}r(vu^Tuv^T)=u^2v^2=\text{T}r(\beta \beta ^T)=\beta ^2=1$$

Hence, it holds that $`uv=1`$. So, dividing $`v,u`$ by their lengths, if needed, it follows that $`v`$, $`u`$ may be chosen to be of length one. Now,

$$\delta \delta ^T=vv^T=\beta \beta ^T$$

So either $`v=\beta `$ or $`v=\beta `$. Abosrbing the negative sign if needed into $`u`$, we see $`\delta =\beta u^T`$ for a length one vector $`u`$. Since $`u`$ and $`\beta `$ have length $`1`$, and the group $`SO(3,R)`$ acts transitively on the sphere in $`R^3`$, it follows that there is some $`C^TSO(3,R)`$ such that $`u=C^T\beta `$. So comparing $`\stackrel{~}{\delta }=\beta \beta ^T`$ with $`\delta =\beta u^T`$, we see $`\delta =\stackrel{~}{\delta }C`$. Since $`CSO(3,R)`$, this verifies the claim.

Finally, the assertion about the parametrization follows, since, when $`\beta <1`$, two purifications with distinct $`\delta `$ matrices are also distinct. When $`\beta =1`$, however, two purifications are distinct only if $`C\beta \beta `$. This means the redundancy in the parametrization consists of the isotropy subgroup of $`SO(3,R)`$’s action at the point $`\beta `$, which implies the stated condition on the parametrization in this situation.

###### Remark 2.1

Alternative argument for part of Case II: In the following a different proof, which avoids the polar decomposition theorem, in Case II of the previous proof is given. This calculation may be of interest in its own right. Suppose $`\delta `$ and $`\stackrel{~}{\delta }`$ are two solutions of Equation (2.4), then letting $`C=(\stackrel{~}{\delta })^1\delta `$, it is clear that $`\text{d}et(C)=1`$. Further,

$$CC^T=(\stackrel{~}{\delta })^1[(1\beta ^2)I_3+\beta \beta ^T](\stackrel{~}{\delta }^T)^1=(1\beta ^2)[\stackrel{~}{\delta }^T\stackrel{~}{\delta }]^1+\stackrel{~}{\gamma }\stackrel{~}{\gamma }^T,\text{w}here\stackrel{~}{\gamma }=\stackrel{~}{\delta }^T\beta $$

A direct calculation shows that $`\stackrel{~}{\delta }^T\stackrel{~}{\delta }=(1\beta ^2)I_3+\stackrel{~}{\gamma }\stackrel{~}{\gamma }^T`$. Writing the matrix on the RHS of this last equation as $`X+Y`$, we see that $`X`$ and $`X+Y`$ are both invertible and further $`Y`$ is of rank one. By a trivial modification of the Sherman-Morrison-Woodbury formula, , it follows that $`(X+Y)^1=X^1\frac{1}{1+\text{T}r(YX^1)}X^1YX^1`$, Applying this to $`X=(1\beta ^2)I_3`$, $`Y=\stackrel{~}{\gamma }\stackrel{~}{\gamma }^T`$, yields

$$CC^T=(1\beta ^2)[\frac{1}{1\beta ^2}I_3\frac{1}{1\beta ^2}\stackrel{~}{\gamma }\stackrel{~}{\gamma }^T]+\stackrel{~}{\gamma }\stackrel{~}{\gamma }^T=I_3$$

i.e., $`CSO(3,R)`$.

Joint Purifications: Next, we suppose that two mixed states are given, i.e., $`\rho _\beta =\frac{1}{2}(I_2+_{i=1}^3\beta _i\sigma _i)`$, $`\rho _\gamma =\frac{1}{2}(I_2+_{i=1}^3\gamma _i\sigma _i)`$, with prespecified $`\beta ,\gamma R^3`$ are given. When does there exist a pure state $`P`$ in $`C^2C^2`$, such that the partial trace of $`P`$ over the second system yields $`\rho _\beta `$, while that over the first yields $`\rho _\gamma `$. The aim is to parametrize all such $`P`$s.

Clearly, a necessary condition is that $`\beta =\gamma 1`$. This is also sufficient.

###### Theorem 2.2

Suppose $`\beta ,\gamma R^3`$ satisfy $`\beta =\gamma 1`$. Then they can be jointly purified. Further, there is at least one solution, $`\delta `$, to the system Equation (2.4) which yields, per the prescription of Th 2.1, such a joint purification. Given one such solution, $`\stackrel{~}{\delta }`$, the most general joint purification is given by $`\stackrel{~}{\delta }C`$, with $`CSO(3,R)`$ satisfying $`C\gamma =\gamma `$. This is a set parametrized by $`SO(2,R)`$, except when when $`\beta =\gamma =0`$, in which case it is parametrized by $`SO(3,R)`$ or when $`\beta =1`$, in which case there is a unique joint purification.

Proof: Clearly, if we can find a solution $`\delta `$ to the system Equation (2.4), which further satisfies the condition $`\delta ^T\beta =\gamma `$ for the given $`\beta ,\gamma `$, the proof of Th 2.1 shows that the corresponding purification is indeed a joint purification. Suppose, for a specific solution, $`\delta _{sp}`$, it holds that $`\delta _{sp}^T\beta \gamma `$. Then, computing

$$\delta _{sp}\beta ^2=\beta ^T\delta _{sp}\delta _{sp}^T\beta =\beta ^T\beta \beta ^T\beta =\beta ^T[1\beta ^2]\beta +\beta ^4=\beta ^2=\gamma ^2$$

The last equation follows from the hypothesis $`\beta =\gamma `$. Thus, $`\delta _{sp}^T\beta `$ has the same length as $`\gamma `$. Now, $`SO(3,R)`$ acts transitively on spheres of any radius. So, there is a $`C^TSO(3,R)`$ satisfying the condition $`C^T\delta _{sp}^T\beta =\gamma `$, i.e., $`\stackrel{~}{\delta }=\delta _{sp}C`$ provides one joint purification. Now of the purifications provided by $`\delta =\stackrel{~}{\delta }C,CSO(3,R)`$, only those purifications which satisfy $`C^T\gamma =\gamma `$ will yield a joint purification. Further, via the same arguments in Theorem 1, the most general joint purification is necessarily supplied by $`C\stackrel{~}{\delta }`$ with $`CSO(3,R)`$ such that $`C\gamma =\gamma `$. The collection of all such $`C`$’s is, of course, the isotropy group at $`\gamma `$ of $`SO(3,R)`$’s action on this sphere. This isotropy group is conjugate to the isotropy at the vector $`\gamma (1,0,0)`$, which is precisely $`SO(2,R)`$. Geometrically, all such $`C`$’s are rotations in the plane perpendicular to the vector $`\gamma `$, while $`\gamma `$ is the axis of rotation. If $`\beta <1`$, then due to the invertibility of the $`\delta `$ matrix of purifications, it follows that $`SO(2,R)`$ paramterizes the collection of joint purifications. If $`\beta =1`$, then $`\beta \gamma ^T=\beta (C\gamma )^T`$, for every $`CSO(3,R)`$ fixing $`\gamma `$. So there is just one joint purification. Finally, if $`\gamma =0`$, then the condition $`C\gamma =\gamma `$ is no constraint on $`CSO(3,R)`$.

###### Remark 2.2

It is, of course, possible to induce on the set of purifications the additional structures in the orthogonal groups (or the sphere when $`\beta =1`$). However, this may not be very useful. For instance, the Riemannian metric on the orthogonal groups may not be consistent with the any of the current notions of distance between pure states. However, in a certain sense, these additional structures will be employed later in this work. More precisely, in the next section, some calculations of quantum information measures will be reduced to optimization on the orthogonal groups. The fact that these problems have a solution follows from the compactness of these groups. Further, they can be reduced to optimization problems over products of closed intervals via Euler angles etc.,

## 3 Calculation of Certain Quantum Information Measures

With explicit parametrizations of purifications of a single mixed state and joint purifications of a pair of mixed states, it is possible to compute, either in closed form or via optimization over well defined quantities, several quantum information measures. Many such measures are often posed as optimization of scalar quantities over some pure states. Below we will give two examples where this can be done in closed form. The first is the maximal singlet fraction. A formula for this essentially appears in , where a full proof is not given. Further, the arguments involved in  consist of reducing the $`\delta `$ matrix of some mixed states into a normal form, which seems unmotivated. The proof below shows why that normal form naturally arises. Thus, the argument provided here may be seen as a complement to that in . Secondly, we will compute the joint purification closest to a given ( impure) mixed state with the same partial traces. In general, this leads to a variation of the Procustes problem and this variation will be formulated as the solution of a concrete optimization problem over the interval $`[0,2\pi ]`$. For the special case when this mixed state is the product state $`\rho _\beta \rho _\gamma `$ it turns out that all joint purifications are at the same distance. We then explain this from the perspective of the functional being optimized in this generalized Procustes problem.

###### Remark 3.1

While optimization over $`SO(3,R)`$ or $`SO(2,R)`$ may be viewed as constrained optimization problems and thus amenable to Lagrange mutiplier techniques, the methods used below avoid this. In part due to the nature of the function(al)s being optimized, it seems much better to use appropriate parametrizations of these groups and pass directly to an unconstrained optimization, than add further equations via the Lagrange multiplier method.

###### Proposition 3.1

(see ) Consider a mixed state, $`\rho `$ in $`C^2C^2`$ represented in the form given by Equation (2.1). Denote the corresponding $`\delta `$ matrix by $`\delta _\rho `$. Then its maximal singlet fraction is given by $`\frac{1}{4}(1+_{i=1}^3\sigma _i)`$, if $`\text{d}et(\delta _\rho )<0`$ and by $`\frac{1}{4}(1+\sigma _1+\sigma _2\sigma _3)`$ if $`\text{d}et(\delta _\rho )0`$ Here, the $`\sigma _i`$ are the singular values of $`\delta _\rho `$, with $`\sigma _i\sigma _j,\text{i}fi<j,i,j=1,2,3`$.

.

Proof: The maximal singlet fraction $`f(\rho )`$ is defined via the equation $`f(\rho )=\text{m}ax<\psi \rho \psi >`$, where the maximization is over all pure states $`\psi `$ which are maximally entangled. This collection of states is precisely the set of pure states locally equivalent to the Bell state. It is easy to see that this is precisely the collection of pure states, which when represented in form Equation (2.1) have $`\beta =\gamma =0`$, $`\delta =D,DO(3,R),\text{d}et(D)=1`$. Now the following is true

$$<\psi \rho \psi >=\text{T}r(\rho \rho _\psi )$$

So finding $`f(\rho )`$ amounts to maximizing $`\text{T}r(\rho \rho _\psi )`$ over all $`\rho _\psi `$ which, when represented via Equation (2.1), verify $`\beta =\gamma =0,\delta =D,DO(3,R),\text{d}et(D)=1`$.

Now by Equation (2.2), this is the same as maximizing the quantity $`\frac{1}{4}(1+\text{T}r(\delta _\rho ^TD)`$, over $`DO(3,R),\text{d}et(D)=1`$. Equivalently it is the maximization of $`\text{T}r[(\delta _\rho ^T)V],VSO(3,R)`$. This is closely related to the key step in the solution of the Procustes problem, . Some of the steps require careful modification, since the solution in  uses optimization over the unitary group. In particular, the argument in  will not directly apply to the case $`\text{d}et(\delta _\rho )0`$. Therefore, only this situation is addressed here. If $`\text{d}et(\delta _\rho )0`$, then $`\text{d}et(\delta _\rho ^T)0`$. Therefore, there exist $`S,TSO(3,R)`$ such that

$$S(\delta _\rho ^T)T=\text{d}iag(\sigma _1,\sigma _2,\sigma _3)$$

Hence we get,

$$\text{T}r[(\delta _\rho ^T)V]=\text{T}r[S^T\text{d}iag(\sigma _1,\sigma _2,\sigma _3)T^TV]$$

which equals

$$\text{T}r[\text{d}iag(\sigma _1,\sigma _2,\sigma _3)T^TVS^T]$$

So this last quantity has to be maximized over $`VSO(3,R)`$. Quite clearly the maximum occurs when $`T^TVS^T=\text{d}iag(1,1,1)`$. Now $`T,S,\text{d}iag(1,1,1)`$ are all in $`SO(3,R)`$, so such a $`V`$ in $`SO(3,R)`$ always exists and is unique. This then gives the stated expression for $`f(\rho )`$. Note $`I_3`$ is not in $`SO(3,R)`$. So $`f(\rho )`$ cannot be increased further.

Next we look at the distance of the joint purifications of two mixed states given by Bloch vectors $`\beta ,\gamma `$ to a given impure density matrix, $`\rho _{\beta ,\gamma }`$ in $`C^2C^2`$ whose partial trace is also precisely the states represented by $`\beta `$, $`\sigma `$. The choice of distance is the Hilbert-Schmidt distance $`d(\rho ,\rho _{\beta ,\gamma })^2=\text{T}r(\rho \rho _{\beta ,\gamma })^2`$. Suppose the $`\delta `$ matrix of of $`\rho _{\beta ,\gamma })`$ is denoted $`E`$. Then from Equation (2.2) it follows

$$d(\rho ,\rho _{\beta ,\gamma })^2=\frac{1}{4}(1+\text{T}r(\delta E)(\delta E)^T)$$

Fixing one choice, $`D`$ for $`\delta `$ it follows from Th 2, that the most general such $`\delta `$ is given by $`DC`$, with $`C`$ in $`SO(3,R)`$ satisfying $`C\gamma =\gamma `$. So the above quantity becomes $`\text{T}r(DD^T+EE^TDCE^TEC^TD^T)`$. Since $`D,E`$ are fixed minimizing this quantity is the same as maximizing $`\text{T}r(DCE^T+EC^TD^T)`$. But, $`EC^TD^T=(DCE^T)^T`$. Hence, using the cyclic invariance of trace, the problem reduces to maximizing, over all $`CSO(3,R)`$ satisfying $`C\gamma =\gamma `$, the function

$$F_{D,E}(C)=\text{T}r(E^TDC)$$
(3.6)
We begin with a simple observation

###### Lemma 3.1

Suppose $`\rho _{\beta ,\gamma }`$ is the tensor product of the mixed states corresponding to $`\beta `$ and $`\gamma `$, then the function $`F_{D,E}(C)`$ is constant and equals $`\beta ^2`$, i.e., every joint purification is equidistant from $`\rho _{\beta ,\gamma }`$.

Proof: Since $`E=\beta \gamma ^T`$, in this case, it follows $`F_{D,E}(C)=\text{T}r(E^TDC)=\text{T}r(DCE^T)=\text{T}r(D\gamma \beta ^T)`$, since $`C\gamma =\gamma `$. Further, $`D\gamma =\beta `$ for pure states. So this reduces to $`\text{T}r(\beta \beta ^T)=\beta ^2`$.

We now address the general situation. From this analysis a geometric interpretation for the previous lemma will emerge. Now maximizing $`F_{D,E}(C)`$ would reduce to the key step in the usual Procustes problem, but for the restriction that $`C\gamma =\gamma `$. For $`\gamma =0`$ this is no restriction, though as in the calculation of the maximal singlet fraction care has to be taken since the optimization is over $`SO(3,R)`$. Therefore, we will study only the $`\gamma 0`$ situation.

###### Proposition 3.2

The maximum of $`F_{D,E}(C)`$ is given by the maximum of a differentiable function $`f(\theta )`$ (defined in Equation (3.7) below) over the interval $`[0,2\pi ]`$. Thus, this maximum exists and can be found by comparing the values of $`f`$ at $`\theta =0`$ and at the critical points of $`f`$ in $`(0,2\pi )`$.

Proof: By the singular value decomposition

$$E^TD=V\mathrm{\Sigma }W^T$$

where $`V`$ is a real matrix with columns $`v_i`$ eigenvectors of $`E^TD(E^TD)^T`$, $`W`$ is a real matrix whose columns, $`w_i`$ are the eigenvectors of $`(E^TD)^TE^TD`$ and $`\mathrm{\Sigma }`$ is a diagonal matrix $`\text{d}iag(\sigma _1,\sigma _2,\sigma _3)`$ where the $`\sigma _i`$ are the singular values of $`E^TD`$.

Once again by the cyclic invariance of $`\text{T}r`$ it follows

$$F_{D,E}(C)=\text{T}r(\mathrm{\Sigma }W^TCV)$$

To find the diagonal entries of $`W^TCV`$, we expand $`v_i`$, $`w_i`$ in some orthogonal basis, whose first member is member is $`\gamma `$ Denoting the components of $`v_i`$, $`w_i`$ in the first direction by $`p_i,s_i`$ respectively, we find

$$Cv_i=p_i\gamma +R_\theta x_i,i=1,\mathrm{},3$$

Here $`p_i=<v_i,\gamma >`$, while the $`x_i`$ are precisely the orthogonal projections of the $`v_i`$ onto the plane perpendicular to $`\gamma `$ (and thus,$`x_i`$ is uniquely determined by the $`v_i`$). In fact, since $`\gamma `$ is orthogonal to this plane, $`x_i=v_ip_i\gamma `$. $`R_\theta `$ is the rotation through $`\theta `$ that the matrix $`C`$ performs.

Denoting by $`y_i,i=1,\mathrm{},3`$ the orthogonal projections of the $`w_i`$ onto the plane perpendicular to $`\gamma `$ and $`s_i=<w_i,\gamma >`$, we find

$$F_{D,E}(C)=f(\theta )=\underset{i=1}{\overset{3}{}}(\sigma _ip_is_i+<y_i,\sigma _iR_\theta x_i>,\theta [0,2\pi ]$$
(3.7)
So maximizing this function will yield the distance of $`\rho _{\beta ,\sigma }`$ from the set of joint purifications of the mixed states represented by the Bloch vectors $`\beta ,\gamma `$.

###### Remark 3.2

The situation covered by Lemma can now be explained as follows. $`E=\beta \gamma ^T`$. So the singular values of $`E^TD`$ are the eigenvalues of $`E^TDD^TE`$. This is the rank one matrix $`\gamma ^2\gamma \gamma ^T`$. Hence the singular values are $`(\gamma ^2,0,0)`$. Further, $`v_1=w_1=\gamma `$. Hence, $`x_1=0`$. So $`F_{D,E}(C)`$ us independent of $`\theta `$, i.e., of $`C`$. Finally, since $`\gamma =\beta `$, the stated value for $`F_{D,E}(C)`$ is indeed obtained.

.

###### Remark 3.3

In Proposition 3.1, the optimization over $`SO(3,R)`$ did not require more than elementary aspects of the group structure of $`SO(3,R)`$. For related optimization problems we found the following parametrization of $`SO(3,R)`$ useful. Let the normalized eigenvector of the generic $`DSO(3,R)`$, belonging to the eigenvalue $`1`$, be written in spherical coordinates in the form $`e_D=(\mathrm{cos}\theta _D\mathrm{sin}\varphi _D,\mathrm{sin}\theta _D\mathrm{sin}\varphi _D,\mathrm{cos}\varphi _D)`$. Denote the angle of rotation $`D`$ performs (counterclockwise) in the plane orthogonal to this eigenvector be $`\psi _D`$. Then the effect of $`D`$ on any vector in $`vR^3`$ is $`<v,e_D>e_D+R_{\psi _D}(v<v,e_D>e_D)`$. Since the typical optimization problem arising in contexts similar to the ones in this work involve inner products and norms, this representation of $`SO(3,R)`$ seems superior to others (over Euler angles or Givens rotations, for instance). In this representation the optimization reduces to optimizing a function $`F(\varphi ,\theta ,\psi )`$ over $`[0,\pi ]\times [0,2\pi ]\times [0,2\pi ]`$.

## 4 Conclusions

This note yielded a complete parametrization of purifications and joint purifications of $`2\times 2`$ density matrices. This enabled a reformulation of the calculation of quantum information measures as optimization problems over the real orthogonal groups. In particular, a solution to one variation of the classical Procustes problem was provided. It would be interesting to extend this to density matrices in higher dimensions. The first ingredient in this a clear description of density matrices and pure states, going beyond the fact that they are expressible as real linear combination of certain matrices and necessarily have trace 1. In other words, a full characterization of this real vector of coefficients in this expression is desirable. This is partially addressed by the appendix.

## 5 Acknowledgements

This work is supported, in part, by a NSF grant, DMS - 0072415.

## 6  Appendix

How may one generalize this explicit parametrization of purifications? The first ingredient is a Bloch sphere like picture of density matrices in the appropriate $`C^n`$. For this there are two standard points of departure beyond the setting here. One is to consider higher tensor products of two dimensional spaces or to consider twofold tensor products of spaces of dimension higher than two. In an attempt to achieve this for the second route, we consider the question of describing, in a Bloch sphere fashion, density matrices of a single system first. This already is quite an arduous job as may be seen below.

First we represent a typical $`n\times n`$ density matrix in the following form:

$$\rho =\frac{1}{n}(I_n+\underset{i=1}{\overset{n^21}{}}\beta _i\lambda _i)$$
(6.8)
where the matrices $`\lambda _i`$ satsify i) $`\{i\lambda _k,k=1,\mathrm{},n^21\}`$ is an orthogonal basis for $`su(n)`$; ii) their “Jordan” commutator satisfies, $`(\lambda _k\lambda _l+\lambda _l\lambda _k)=\frac{4}{n}I_n+_{i=1}^{n^21}d_{kli}\lambda _i`$, with the $`d_{kli}`$ a symmetric tensor. Such bases always exist. In principle, the $`d_{kli}`$ can be found, though we are aware of their enumeration only for $`n=3,4`$ for one particular choice of such a basis, . For $`n=3`$ this basis is precisely the set of the Gell-Mann matrices. The reasons for choosing this representation is twofold i) eventually we wish to take partial traces of density matrices in $`C^nC^n`$. Therefore, having a basis for density matrices in $`C^n`$ which is maximally traceless will facilitate this computation. ii) The $`\lambda _i`$’s properties are well known.

For any $`n`$, using the symmetric tensor, $`d_{ijk}`$, define a new vector $`xyR^{n^21}`$ starting with two vectors $`x,yR^{n^21}`$ via

$$xy=(\underset{j,k=1}{\overset{n^21}{}}d_{1jk}x_jy_k,\mathrm{},\underset{j,k=1}{\overset{n^21}{}}d_{ijk}x_jy_k,\mathrm{})$$

The goal now is to characterize the form of the vector $`\beta R^{n^21}`$ which ensures $`\rho `$ is a density matrix. Since $`\rho `$ is the square of a Hermitian matrix, $`M`$, we take a generic such $`M`$, square it and insist its trace be $`1`$. This leads to the following characterization of mixed states and in particular, pure states.

###### Proposition 6.1

Every density matrix can be represented in the form in Equation (6.8) with $`\beta =\frac{2\kappa }{n}\beta _0+\frac{\beta _0\beta _0}{n}`$, where $`\beta _0`$ is any vector in $`R^{n^21}`$ with $`\beta _0^2\frac{n^2}{2}`$ and $`\kappa =+\sqrt{\frac{n^22\beta _0^2}{n}}`$. Conversely any Hermitian matrix admitting such a representation is necessarily a density matrix. $`\rho `$ is pure precisely if it can be represented in the form in Equation 6.8) with $`<\beta ,\beta >=\frac{n^2n}{2}`$ and $`(n2)\beta =\beta \beta `$.

Note that when $`n=2`$, this is precisely the usual Bloch sphere, since the Pauli matrices anti-commute, i.e. $`\beta \beta =0`$ if $`n`$ is 2. For $`n=3`$, states are pure if the vector $`\beta R^8`$ is of Euclidean length $`\sqrt{3}`$ and $`\beta =\beta \beta `$. One can now use this to write down a Bloch sphere like picture for density matrices in $`C^nC^n`$. This characterization involves both the Lie product and the Jordan product. However, since even for single systems, the picture provided above requires further analysis the details will be considered in a future study. Indeed even analyzing the implications of an equation of the type $`\beta =\beta \beta `$ for density matrices in $`C^3`$ requires further work. However, given specific Hermitian operators (for one or two particles) one can use this characterization to check if they are indeed density matrices and even if they are pure.