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# POLYNOMIAL SOLUTIONS TO DIFFERENCE EQUATIONS CONNECTED TO PAINLEVE’ II-VI

## 1 Introduction.

Around 1989 the following problem circulated: Given

$$a_0=a_1=a_2=a_3=1$$

and

$$a_na_{n4}=a_{n1}a_{n3}+a_{n2}^2$$

for $`n4`$. Show that all $`a_n`$ are integers (the $`Somos`$ $`sequence`$). Soon various solutions appeared (see Gale  ).

The more general difference equation

$$a_na_{nk}=\underset{j=1}{\overset{[k/2]}{}}a_{nj}a_{nk+j}$$

where

$$a_0=a_1=\mathrm{}=a_{k1}=1$$

has integer solutions for $`k=4,5,6,7`$ but not for $`k>7`$. Why $`7`$ ? There does not seem to be an explanation for this.

Here we shall instead consider similar nonlinear difference equations involving polynomials connected to rational solutions of Painleve’ equations II-VI. We have the following table of equations

P$`{}_{II}{}^{}:`$ Yablonskii-Vorob’ev polynomials , .

$$P_0=1\text{}P_1=x.$$

$$P_{n+1}P_{n1}=4(P_nP_n^{\prime \prime }P_n^{\text{ }2})+xP_n^2$$

P$`{}_{III}{}^{}:`$ Umemura polynomials

$$P_0=P_1=1$$

$$P_{n+1}P_{n1}=x^4(P_nP_n^{\prime \prime }P_n^{}{}_{}{}^{2})x^3P_nP_n^{}+(cx+1)P_n^2$$

P$`{}_{IV}{}^{}:`$ .

$$P_0=P_1=1$$

$$P_{n+1}P_{n1}=P_nP_n^{\prime \prime }P_n^{\text{ }2\text{ }}+(x^2+2n1)P_n^2$$

and

$$P_0=1,\text{ }P_1=x$$

$$P_{n+1}P_{n1}=P_nP_n^{\prime \prime }P_n^{\text{ }2}+(x^2+2n)P_n^2$$

P$`{}_{V}{}^{}:`$ .

$$P_0=P_1=1$$

$$P_{n+1}P_{n1}=x(P_nP_n^{\prime \prime }P_n^{\text{ }2})+P_nP_n^{}+(\frac{x}{8}v+\frac{3n}{8})P_n^2$$

P$`{}_{VI}{}^{}:`$ .

$$P_0=P_1=1$$

$$P_{n+1}P_{n1}=\frac{(x^24)^2}{4}(P_nP_n^{\prime \prime }P_n^{\text{ }2})+\frac{x(x^24)}{4}P_nP_n^{}+(cx+(n\frac{1}{2})^2)P_n^2$$

E.g.

$$y=\frac{P_n(1/x,c)P_{n+1}(1/x,c1)}{P_n(1/x,c1)P_{n+1}(1/x,c)}$$

is a rational solution of PIII

$$y^{\prime \prime }=\frac{y^{\text{ }2}\text{ }}{y}\frac{y^{}}{x}+\frac{ay^2+b}{x}+y^3\frac{1}{y}$$

where (see  )

$$a=2n1+2c$$

$$b=2n+12c$$

In this paper we consider the more general equation

$$P_{n+1}P_{n1}=f(P_nP_n^{\prime \prime }P_n^{\text{ }2})+gP_nP_n^{}+hP_n^2$$

with

$$P_0=P_1=1$$

We prove the following

Theorem1 Assume that $`f,g,h`$ are polynomials without common factor and independent of $`n`$ . Assume also that consecutive $`P_n`$:s are without common factor. Then all $`P_n`$ are polynomials if and only if

$$ff^{\prime \prime }f^2+3f^{}g2fg^{}2g^2=0\text{ (*)}$$

Theorem2 The only solutions of (\*) are the following

(i)

$$f\text{ an arbitrary polynomial}$$

$$g=\frac{f^{}}{2}$$

(ii)

$$f=(ax+b)^k$$

$$g=a(ax+b)^{k1}$$

It turns out that these results also hold when

$$h=n+p(x)$$

which occurs in the PIV and PV cases. For the PVI case we have

$$h=n(n1)+p(x)$$

then we get the condition

$$ff^{\prime \prime }f^{\text{ }2}+3f^{}g2fg^{}2g^2+2f=0$$

which seems to have only solutions with $`\mathrm{deg}(f)4`$ .

2.The proofs.

To shorten the proof we use the notation

$$P=P_n$$

$$R=P_{n1}$$

$$S=P_{n2}$$

We have to show that

$$f(PP^{\prime \prime }P^{\text{ }2})+gPP^{}+hP^2$$

is divisible by $`R`$ . We have

$$SP=f(RR^{\prime \prime }R^{\text{ }2})+gRR^{}+hR^2fR^{\text{ }2}\text{ }mod\text{ }R$$

It follows

$$S^{}P+SP^{}=f^{}(RR^{\prime \prime }R^{\text{ }2})+f(RR^{\prime \prime \prime }R^{}R^{\prime \prime })+g^{}RR^{}+gR^{\text{ }2}+gRR^{\prime \prime }+h^{}r^2+2hRR^{}$$

and

$$S^2P^{}R^{\text{ }2}(S^{}fSf^{}+Sg)R^{}R^{\prime \prime }Sf\text{ }mod\text{ }R$$

Differentiating once more we get

$$S^{\prime \prime }P+2S^{}P^{}+SP^{\prime \prime }R^{\text{ }2}(f^{\prime \prime }+2g^{}+2h)+R^{}R^{\prime \prime }(2f^{}+3g)R^{\prime \prime \text{ }2}f$$

and

$$S^3P^{\prime \prime }R^{\text{ }2}\left\{S^2(f^{\prime \prime }+2g^{}+2h)S^{\text{ }2}2f+SS^{}(2f^{}2g)+SS^{\prime \prime }f\right\}$$

$$+R^{\text{ }3}R^{\prime \prime }\left\{S^2(2f^{}+3g)+SS^{}2f\right\}+R^{\prime \prime \text{ }2}\left\{S^2f\right\}$$

Hence

$$S^4(PP^{\prime \prime }P^{\text{ }2})R^{\text{ }4}\left\{S^2(ff^{\prime \prime }2fg^{}+2f^{}gf^{\text{ }2}2fhg^2)+S^{\text{ }2}f^2SS^{\prime \prime }f^2\right\}$$

$$R^{\text{ }3}R^{\prime \prime }S^2fg$$

and

$$S^4PP^{}R^{\text{ }4}\left\{S^2(ff^{}fg)SS^{}f^2\right\}+R^{\text{ }3}R^{\prime \prime }S^2f^2$$

$$S^4P^2R^{\text{ }4}S^2f^2$$

Adding up we obtain

$$S^4\left\{f(PP^{\prime \prime }P^{\text{ }2})+gPP^{}+hP^2\right\}$$

$$R^{\text{ }4}f\left\{S^2(ff^{\prime \prime }f^{\text{ }2}+3f^{}g2fg^{}2g^2)f(f(SS^{\prime \prime }S^{\text{ }2})+gSS^{}+hS^2)\right\}0\text{ }mod\text{ }R$$

if and only if

$$ff^{\prime \prime }f^{\text{ }2}+3f^{}g2fg^{}2g^2=0$$

since

$$f(SS^{\prime \prime }S^{\text{ }2})+gSS^{}+hS^2$$

is divisible by $`R.`$

We also use that $`(R,S)=1`$ and $`(R,R^{})=1`$ . If $`(R,R^{})1`$ then $`R`$ would have a double root causing $`(P,R)1`$ considered in $`C[x].`$

Remark: In the cases PII and PIII one can assume that $`P_n`$ and $`P_{n+1}`$ have no common roots so the assumptions in Theorem 1 are fulfilled. But experiments show that Theorem 1 is true without any assum

ptions on the $`P_n`$:s.

Proof of Theorem 2:

One checks that

$$g=\frac{f^{}}{2}$$

solves

$$ff^{\prime \prime }f^{\text{ }2}+3f^{}g2fg^{}2g^2=0$$

To find all solutions we make the substitution

$$g=u+\frac{f^{}}{2}$$

Then we get

$$fu^{}\frac{f^{}}{2}u+u^2=0$$

Put

$$w=\frac{1}{u}$$

Then

$$\sqrt{f}w^{}+\frac{w}{2\sqrt{f}}=(\sqrt{f}w)^{}=\frac{1}{\sqrt{f}}$$

with the solution

$$w=\frac{1}{\sqrt{f}}\left\{\frac{dx}{\sqrt{f}}+C\right\}$$

and

$$u=\frac{\sqrt{f}}{\frac{dx}{\sqrt{f}}+C}$$

The only way $`u`$ can become a polynomial is when $`C=0`$ and

$$f=(ax+b)^k$$

where $`k>0`$ is an integer. Then

$$\frac{dx}{\sqrt{f}}=(ax+b)^{k/2}𝑑x=\frac{(ax+b)^{1k/2}}{a(1k/2)}$$

and

$$u=a(1\frac{k}{2})(ax+b)^{k1}$$

Finally

$$g=u+\frac{f^{}}{2}=a(ax+b)^{k1}$$

If

$$h=h_n=n+p(x)$$

we will end up with the following coefficient of $`S^2`$

$$2h_{n1}+h_n=2(n1+p(x))+n+p(x)=(n2+p(x)=h_{n2}$$

so nothing is changed in the proof of Theorem 1.

If

$$h=h_n=n(n1)+p(x)$$

then

$$2h_{n1}+h_n=2((n1)(n2)+p(x))+n(n1)+p(x)=$$

$$((n2)(n3)+p(x))+2=h_{n2}+2$$

which means that the condition (\*) is changed to

$$ff^{\prime \prime }f^{\text{ }2}+3f^{}g2fg^{}2g^2+2=0$$

If you try to find polynomial solutions with $`\mathrm{deg}(f)>4`$ you will run into contradictions.E.g. there are the following solutions

(i)

$`f=x^2+ax+b`$

$`g=2x+a`$

(ii)

$`f=(x^21)^2`$

$`g=x(x^21)`$

(iii)

$`f=(x^2+2x)^2`$

$`g=(x+1)(x^2+2x)`$

(iv)

$`f={\displaystyle \frac{(x^24)^2}{4}}`$

$`g={\displaystyle \frac{x(x^24)}{4}}`$

References:

1.D.Gale, The strange and surprising saga of the Somos sequences, Math. Intelligencer 13 (1991), no 3, 40-42 and no 4, 49-50.

2.S.Fukutani, K.Okamoto, H.Umemura, Special polynomials and the Hirota bilinear relations of the second and the fourth Painleve’ equations, Nagoya Math. J. 159 (2000), 179-200.

3.K.Kajiwara, T. Masuda, On the Umemura polynomials for the Painleve’ III equation, Physics Letters A 260 (1999), 462-467

4.M.Kaneko, H.Ochiau, On the coefficients of Yablonskii-Vorob’ev polynomials, QA 0205178

5.M.Noumi, Y.Yamada, Umemura polynomials for the Painleve’ V equation, Physics Letters A 247 (1998), 65-69

6.M.Taneda, Polynomials associated with an algebraic solution of the sixth Painleve’ equation, Japan. J. Math. (N.S.) 27 (2001), 257-274.


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# Quantum groups and quantum field theory: I. The free scalar field

## 1 Introduction

This paper brings together quantum groups and quantum field theory. More precisely, it shows that quantum field operator algebras are infinite dimensional quantum groups. A quantum group is a relatively recent mathematical structure that has attracted considerable interest in mathematics and physics. It is a Hopf algebra equipped with a coquasitriangular structure111More frequently, the quantum groups are defined with a quasitriangular structure $`R`$ but the two notions are dual to one another, see .. Besides the quantum group structure for the field algebra, many other concepts of quantum field theory can be translated into the quantum group language. For instance, the normal product is the Hopf algebra product, the expectation value over the vacuum is the counit, the operator product and time-ordered product are twisted products.

This paper presents the basic concepts of quantum groups and their applications to the free real scalar field. Fermions and interacting fields will be presented in forthcoming publications. We try to familiarize the reader with the notions of Hopf algebra, Laplace pairing, coquasitriangular structure and twisted product. Results are derived in full detail.

In quantum field theory, the difference between a product of two field operators and their normal product is a scalar. Therefore, any product of field operators can be written as a linear combination of normal products of operators. We denote by $`S(V)`$ the vector space spanned by all normal products of operators. Similarly, the difference between the time-ordered product of two operators and their normal product is a scalar function. Thus, all time-ordered products of operators belong also to $`S(V)`$. In other words, quantum field theory can be entirely discussed in the space $`S(V)`$ of normal products. Working in $`S(V)`$ has several advantages, already noted by Houriet and Kind  and later stressed by Wick  and by Gupta : $`S(V)`$ is equipped with a commutative product (the normal product) and the expectation value of an element $`u`$ of $`S(V)`$ over the vacuum is zero if $`u`$ has no scalar component.

This motivates us to use the Hopf algebra structure of $`S(V)`$. The product of $`S(V)`$ is the normal product while the counit describes the vacuum expectation value. Remarkably, both the operator product and the time-ordered product arise now as twist deformations of the normal ordered product. More precisely, we first make $`S(V)`$ into a quantum group by adding a Laplace pairing (or coquasitriangular structure). The Laplace pairing is determined by appropriate Green functions or propagators. This Laplace pairing then gives rise to a new product on $`S(V)`$, called *twisted product* (a special case of Sweedler’s crossed product ), which turns out to reproduce the operator or the time-ordered product, depending on the chosen Green function. In this sense, quantum groups enable us to define second quantization without commutators. For the time-ordered product we also obtain the time ordering prescription $`T`$ linking the normal and time-ordered product as an algebra automorphism $`T:S(V)S(V)`$.

Note that our approach here is closely related to the one of braided quantum field theory  which employs a path integral picture. The starting point there is the free tensor algebra over the classical fields to be compared with $`S(V)`$ in our context. (There, the analog of our coquasitriangular structure is the map $`\gamma `$.) Furthermore, the connection between a twisted product and Wick’s theorem was already proposed by Fauser in a fermionic (i.e. antisymmetric) setting . In general, the quantum group framework enables us to replace combinatorial proofs of quantum field theory by algebraic manipulations. Several examples of this were given in reference .

This paper is broadly divided into two parts. In the first part (Sections 2 and 3) we introduce the required mathematical structures while the second applies them to quantum field theory (Section 4). We start in Section 2 with the definition of the Hopf algebra $`S(V)`$ and a Laplace pairing. In Section 3 we proceed to introduce the twisted product on $`S(V)`$, based on the Laplace pairing. Furthermore, in the case where the twisted product is commutative, we construct the algebra automorphism $`T:S(V)S(V)`$ which relates the twisted and untwisted products. We also show that this $`T`$ can be expressed as an exponential. In Section 4 we turn to quantum field theory. First, we conveniently define the vector space $`V`$ of smoothed field operators on a Fock space. $`S(V)`$ is then identified as the Hopf algebra of polynomials in the operators with normal product. Using appropriate Green functions we define Laplace pairings which give rise to the operator and time-ordered products. The proof that we indeed obtain these products as twisted products is performed by invoking Wick’s theorem. For the time-ordered product the $`T`$-map gives a compact expression for the vacuum expectation value of the free field theory. Finally, the conclusion describes some prospects of the present work. The appendix provides a lightning introduction to Hopf algebras.

## 2 The symmetric quantum group

A quantum group is a Hopf algebra with a (co)quasitriangular structure and we describe now the Hopf algebra that we need in the scalar quantum field theory: the symmetric Hopf algebra $`S(V)`$. Readers who are not familiar with Hopf algebras should first read the appendix.

### 2.1 The symmetric Hopf algebra

Later, the symmetric product will be used to describe the normal product of bosonic creation and annihilation operators (see Section 4.2) but we define now the symmetric Hopf algebra for a general vector space $`V`$ over $``$. The symmetric algebra $`S(V)`$ is the direct sum

$`S(V)`$ $`=`$ $`{\displaystyle \underset{n=0}{\overset{\mathrm{}}{}}}S^n(V),`$
where $`S^0(V)=`$ and $`S^1(V)=V`$. For any vector space $`V`$, $`S(V)`$ is the free unital commutative and associative algebra over $`V`$ . If $`V`$ is finite dimensional with basis $`e_i`$, $`S^n(V)`$ is spanned by elements of the form $`e_{i_1}\mathrm{}e_{i_n}`$, with $`i_1i_2\mathrm{}i_n`$. The symbol $``$ denotes the associative and commutative product $`:S^m(V)S^n(V)S^{m+n}(V)`$. For finite dimensional $`V`$, the product is defined on monomials by $`(e_{i_1}\mathrm{}e_{i_m})(e_{i_{m+1}}\mathrm{}e_{i_{m+n}})=e_{i_{\sigma (1)}}\mathrm{}e_{i_{\sigma (m+n)}}`$, where $`\sigma `$ is the permutation on $`m+n`$ elements such that $`i_{\sigma (1)}\mathrm{}i_{\sigma (m+n)}`$ and then extended by linearity and associativity to all elements of $`S(V)`$. The unit of $`S(V)`$ is the scalar unit $`1S^0(V)`$ (i.e. for any $`uS(V)`$: $`1u=u1=u`$). The algebra $`S(V)`$ is graded, the degree of an element $`u`$ of $`S^n(V)`$ is $`|u|=n`$. In the finite dimensional case, $`S(V)`$ can be seen as the algebra of polynomials in the variables $`\{e_i\}`$, the elements of $`S^n(V)`$ being homogeneous polynomials of degree $`n`$.

In this paper, $`u`$, $`v`$, $`w`$ designate elements of $`S(V)`$, $`a`$, $`a_i`$, $`b`$, $`c`$ elements of $`V`$.

The coproduct of $`S(V)`$ is defined as follows

$`\mathrm{\Delta }1`$ $`=`$ $`11,`$
$`\mathrm{\Delta }a`$ $`=`$ $`a1+1a\mathrm{for}aV,`$ (1)
$`\mathrm{\Delta }(uv)`$ $`=`$ $`{\displaystyle }(u{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}v{}_{\left(2\right)}{}^{}),`$ (2)
where Sweedler’s notation was used for the coproduct of $`u`$ and $`v`$: $`\mathrm{\Delta }u=u{}_{\left(1\right)}{}^{}u_{\left(2\right)}`$ and $`\mathrm{\Delta }v=v{}_{\left(1\right)}{}^{}v_{\left(2\right)}`$. This coproduct is coassociative and cocommutative. As an example, we calculate the coproduct $`\mathrm{\Delta }(ab)`$, with $`a`$ and $`b`$ in $`V`$. From equation (2)

$`\mathrm{\Delta }(ab)`$ $`=`$ $`{\displaystyle }(a{}_{\left(1\right)}{}^{}b{}_{\left(1\right)}{}^{})(a{}_{\left(2\right)}{}^{}b{}_{\left(2\right)}{}^{}),`$
From the definition (1) of the coproduct acting on elements of $`V`$ we know that $`\mathrm{\Delta }a=a1+1a`$ and $`\mathrm{\Delta }b=b1+1b`$. Thus,

$`\mathrm{\Delta }(ab)`$ $`=`$ $`{\displaystyle }(a{}_{\left(1\right)}{}^{}b{}_{\left(1\right)}{}^{})(a{}_{\left(2\right)}{}^{}b{}_{\left(2\right)}{}^{})`$
$`=`$ $`(ab)(11)+(a1)(1b)+(1b)(a1)`$
$`+(11)(ab)`$
$`=`$ $`(ab)1+ab+ba+1(ab).`$
At the next degree, we have

$`\mathrm{\Delta }(abc)`$ $`=`$ $`1abc+abc+bac+cab`$
$`+abc+acb+bca+abc1.`$
Generally, if $`u=a_1a_2\mathrm{}a_n`$, the coproduct of $`u`$ can be written explicitly as ( p.450)

$`\mathrm{\Delta }u`$ $`=`$ $`u1+1u`$ (3)
$`+{\displaystyle \underset{p=1}{\overset{n1}{}}}{\displaystyle \underset{\sigma }{}}a_{\sigma (1)}\mathrm{}a_{\sigma (p)}a_{\sigma (p+1)}\mathrm{}a_{\sigma (n)},`$
where $`\sigma `$ runs over the $`(p,np)`$-shuffles. A $`(p,np)`$-shuffle is a permutation $`\sigma `$ of $`(1,\mathrm{},n)`$ such that $`\sigma (1)<\sigma (2)<\mathrm{}<\sigma (p)`$ and $`\sigma (p+1)<\mathrm{}<\sigma (n)`$.

The counit is defined by $`\epsilon (1)=1`$ and $`\epsilon (u)=0`$ if $`uS^n(V)`$ and $`n>0`$. The antipode is defined by $`\mathrm{s}(u)=(1)^nu`$ if $`uS^n(V)`$. In particular, $`\mathrm{s}(1)=1`$. Since the symmetric product is commutative, the antipode is an algebra homomorphism: $`\mathrm{s}(uv)=\mathrm{s}(u)\mathrm{s}(v)`$.

The fact that this coproduct is coassociative and that $`\mathrm{\Delta }`$, $`\epsilon `$ and $`S`$ give $`S(V)`$ the structure of a cocommutative Hopf algebra, are classical results (see  and references therein).

### 2.2 The Laplace pairing

We define a *Laplace pairing* on $`S(V)`$ as a bilinear form $`V\times V`$, that we denote by $`(a|b)`$, which is extended to $`S(V)`$ by $`(1|1)=1`$ and the following recursions

$`(uv|w)`$ $`=`$ $`{\displaystyle }(u|w{}_{\left(1\right)}{}^{})(v|w{}_{\left(2\right)}{}^{}),`$ (4)
$`(u|vw)`$ $`=`$ $`{\displaystyle }(u{}_{\left(1\right)}{}^{}|v)(u{}_{\left(2\right)}{}^{}|w).`$ (5)
It is important to stress that we do not assume any special symmetry for the bilinear form (i.e. it is a priori neither symmetric nor antisymmetric).

These recursions have the following unique solution : If $`u=a_1a_2\mathrm{}a_k`$ and $`v=b_1b_2\mathrm{}b_n`$, then $`(u|v)=0`$ if $`nk`$ and $`(u|v)=\mathrm{per}(a_i|b_j)`$ if $`n=k`$. We recall that the *permanent* of the matrix $`(a_i|b_j)`$ is

$`\mathrm{per}(a_i|b_j)`$ $`=`$ $`{\displaystyle \underset{\sigma }{}}(a_1|b_{\sigma (1)})\mathrm{}(a_k|b_{\sigma (k)}),`$ (6)
where the sum is over all permutations $`\sigma `$ of $`\{1,\mathrm{},n\}`$. The permanent is a kind of determinant where all signs are positive. For instance

$`(ab|cd)`$ $`=`$ $`(a|c)(b|d)+(a|d)(b|c).`$
An important concept in the theory of quantum groups is that of a *coquasitriangular structure* . This is a bilinear form on a Hopf algebra satisfying certain conditions. Indeed one may define a quantum group precisely as a Hopf algebra with a coquasitriangular structure. The conditions coincide in the case of $`S(V)`$ with that of a Laplace pairing, i.e. the two concepts are identical for $`S(V)`$. The terminology of these concepts is not settled yet in the Hopf algebra literature. A coquasitriangular structure is also called an $`R`$-form , a braiding  or a universal $`r`$-form , a Laplace pairing222For a general Hopf algebra, equation (5) becomes $`(u|vw)=(u{}_{\left(2\right)}{}^{}|v)(u{}_{\left(1\right)}{}^{}|w)`$ in the definition of a Laplace pairing. This is equivalent to (5) in our case of a cocommutative Hopf algebra. is also called a duality pairing , a skew pairing , a dual pairing , a bicharacter  or a Hopf pairing . We use the term “Laplace pairing” because it was introduced very early by Rota and coll. in  and it reflects the fact that equations (4) and (5) are an elegant way of writing the Laplace identities for permanents . In the case of determinants, the Laplace identities express the determinant in terms of a sum of products of minors (see reference  p.93).

As an exercise, we derive the following identity:

$`(u|1)=(1|u)=\epsilon (u).`$ (7)
Because of the definition of the counit and the antipode we have

$`u`$ $`=`$ $`{\displaystyle }\epsilon (u{}_{\left(1\right)}{}^{})u{}_{\left(2\right)}{}^{}={\displaystyle }\mathrm{s}(u{}_{\left(1\right)}{}^{}{}_{\left(1\right)}{}^{})u{}_{\left(1\right)}{}^{}{}_{\left(2\right)}{}^{}u{}_{\left(2\right)}{}^{}.`$
From the fact that $`\mathrm{\Delta }1=11`$, we deduce from equation (4)

$`(u|1)`$ $`=`$ $`{\displaystyle }(\mathrm{s}(u{}_{\left(1\right)}{}^{}{}_{\left(1\right)}{}^{})|1)(u{}_{\left(1\right)}{}^{}{}_{\left(2\right)}{}^{}|1)(u{}_{\left(2\right)}{}^{}|1)`$
$`=`$ $`{\displaystyle }(\mathrm{s}(u{}_{\left(1\right)}{}^{})|1)(u{}_{\left(2\right)}{}^{}{}_{\left(1\right)}{}^{}|1)(u{}_{\left(2\right)}{}^{}{}_{\left(2\right)}{}^{}|1)={\displaystyle }(\mathrm{s}(u{}_{\left(1\right)}{}^{})|1)(u{}_{\left(2\right)}{}^{}|11)`$
$`=`$ $`{\displaystyle }(\mathrm{s}(u{}_{\left(1\right)}{}^{})u{}_{\left(2\right)}{}^{}|11)=\epsilon (u)(1|1)=\epsilon (u).`$
## 3 The twisted product

This section introduces the *twisted product*. Its importance stems form the fact that it will allow us to treat in one single stroke the operator product and the time-ordered product, depending on the definition of the bilinear form $`(a|b)`$. We define it as

$`uv`$ $`=`$ $`{\displaystyle }u{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{}(u{}_{\left(2\right)}{}^{}|v{}_{\left(2\right)}{}^{}).`$ (8)
This product (for general commutative Hopf algebras) was introduced by Sweedler as a *crossed product* in Hopf algebra cohomology theory . Indeed, it turns out that a Laplace pairing in our case is not only a coquasitriangular structure but also a 2-cocycle. Drinfeld showed that 2-cocycles give rise to *twist deformations* of Hopf algebras and their representation categories . The twisted product can be understood as precisely such a twist deformation333To be precise, the twisted product is a twist deformation as a comodule algebra, not as a Hopf algebra, see .. As we aim to be introductory here we shall not dwell on these facts although they are the conceptual origin of much of this section including the $`T`$-map. More details will be given in .

By cocommutativity of the coproduct on $`S(V)`$, the definition (8) is equivalent to

$`uv`$ $`=`$ $`{\displaystyle }u{}_{\left(1\right)}{}^{}v{}_{\left(2\right)}{}^{}(u{}_{\left(2\right)}{}^{}|v{}_{\left(1\right)}{}^{})={\displaystyle }u{}_{\left(2\right)}{}^{}v{}_{\left(1\right)}{}^{}(u{}_{\left(1\right)}{}^{}|v{}_{\left(2\right)}{}^{})`$
$`=`$ $`{\displaystyle }(u{}_{\left(1\right)}{}^{}|v{}_{\left(1\right)}{}^{})u{}_{\left(2\right)}{}^{}v{}_{\left(2\right)}{}^{}.`$
We start with the simplest example. If $`a`$ and $`b`$ are in $`V`$,

$`ab`$ $`=`$ $`(1|1)ab+(a|1)1b+(1|b)a1+(a|b)11`$
$`=`$ $`ab+(a|b)1.`$
For notational convenience, we do not write the algebra unit explicitly in the rest of the paper. Thus $`ab=ab+(a|b)`$. A few more examples might be useful.

$`(ab)c`$ $`=`$ $`abc+(a|c)b+(b|c)a,`$
$`a(bc)`$ $`=`$ $`abc+(a|c)b+(a|b)c,`$
$`abc`$ $`=`$ $`abc+(a|b)c+(a|c)b+(b|c)a,`$
$`abcd`$ $`=`$ $`abcd+(a|b)cd+(a|c)bd`$
$`+(b|c)ad+(a|d)bc+(b|d)ac+(c|d)ab`$
$`+(a|b)(c|d)+(a|c)(b|d)+(b|c)(a|d),`$
$`(ab)(cd)`$ $`=`$ $`abcd+(a|c)bd+(b|c)ad`$
$`+(a|d)bc+(b|d)ac+(a|c)(b|d)+(b|c)(a|d).`$
We shall need some simple properties of the twisted product

$`u1`$ $`=`$ $`1u=u,`$
$`u(v+w)`$ $`=`$ $`uv+uw,`$
$`u(\lambda v)`$ $`=`$ $`(\lambda u)v=\lambda (uv).`$
As an exercise, we prove that

$`(u|v)`$ $`=`$ $`\epsilon (uv).`$ (9)
We apply the counit $`\epsilon `$ to definition (8) of the twisted product:

$`\epsilon (uv)`$ $`=`$ $`{\displaystyle }\epsilon (u{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}|v{}_{\left(2\right)}{}^{}).`$
The counit is an algebra homomorphism, i.e. $`\epsilon (u{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{})=\epsilon (u{}_{\left(1\right)}{}^{})\epsilon (v{}_{\left(1\right)}{}^{})`$. Thus, by linearity of the Laplace pairing,

$`\epsilon (uv)`$ $`=`$ $`{\displaystyle }(\epsilon (u{}_{\left(1\right)}{}^{})u{}_{\left(2\right)}{}^{}|\epsilon (v{}_{\left(1\right)}{}^{})v{}_{\left(2\right)}{}^{}).`$
The counit property is precisely the identity $`\epsilon (u{}_{\left(1\right)}{}^{})u{}_{\left(2\right)}{}^{}=u`$. This proves equation (9).

### 3.1 Proof of associativity

The twisted product is associative : $`u(vw)=(uv)w`$. Indeed, this follows from the fact that it is a twist deformation. However, as the associativity is an important result, we provide here for the convenience of the reader an alternative self-contained proof.

We first need a useful lemma:

$`\mathrm{\Delta }(uv)`$ $`=`$ $`{\displaystyle }(u{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}v{}_{\left(2\right)}{}^{})`$ (10)
$`=`$ $`{\displaystyle }(u{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}v{}_{\left(2\right)}{}^{}).`$ (11)
The proof is easy, we start from the definition of the twisted product (8) to write

$`\mathrm{\Delta }(uv)`$ $`=`$ $`{\displaystyle }\mathrm{\Delta }(u{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}|v{}_{\left(2\right)}{}^{}).`$
Now we use the definition (2) of the coproduct of $`u{}_{\left(1\right)}{}^{}v_{\left(1\right)}`$:

$`\mathrm{\Delta }(uv)`$ $`=`$ $`{\displaystyle }(u{}_{\left(1\right)}{}^{}{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{}{}_{\left(1\right)}{}^{})(u{}_{\left(1\right)}{}^{}{}_{\left(2\right)}{}^{}v{}_{\left(1\right)}{}^{}{}_{\left(2\right)}{}^{})(u{}_{\left(2\right)}{}^{}|v{}_{\left(2\right)}{}^{}).`$
The coassociativity of the coproduct of $`u`$ means that any triple $`(u{}_{\left(1\right)}{}^{}{}_{\left(1\right)}{}^{},u{}_{\left(1\right)}{}^{}{}_{\left(2\right)}{}^{},u{}_{\left(2\right)}{}^{})`$ can be replaced by $`(u{}_{\left(1\right)}{}^{},u{}_{\left(2\right)}{}^{}{}_{\left(1\right)}{}^{},u{}_{\left(2\right)}{}^{}{}_{\left(2\right)}{}^{})`$. Therefore,

$`\mathrm{\Delta }(uv)`$ $`=`$ $`{\displaystyle }(u{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{}{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{}{}_{\left(2\right)}{}^{})(u{}_{\left(2\right)}{}^{}{}_{\left(2\right)}{}^{}|v{}_{\left(2\right)}{}^{}).`$
We use now the coassociativity of the coproduct of $`v`$

$`\mathrm{\Delta }(uv)`$ $`=`$ $`{\displaystyle }(u{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}{}_{\left(1\right)}{}^{}v{}_{\left(2\right)}{}^{}{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}{}_{\left(2\right)}{}^{}|v{}_{\left(2\right)}{}^{}{}_{\left(2\right)}{}^{})`$
and the definition of the twisted product brings

$`\mathrm{\Delta }(uv)`$ $`=`$ $`{\displaystyle }(u{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}v{}_{\left(2\right)}{}^{}).`$
To obtain the other identity of the lemma, we start from $`uv=(u{}_{\left(1\right)}{}^{}|v{}_{\left(1\right)}{}^{})u{}_{\left(2\right)}{}^{}v_{\left(2\right)}`$ or we use the cocommutativity of the coproduct.

The second lemma is

$`(u|vw)`$ $`=`$ $`(uv|w).`$ (12)
The proof is straightforward

$`(u|vw)`$ $`=`$ $`{\displaystyle }(u|v{}_{\left(1\right)}{}^{}w{}_{\left(1\right)}{}^{})(v{}_{\left(2\right)}{}^{}|w{}_{\left(2\right)}{}^{})`$
$`=`$ $`{\displaystyle }(u{}_{\left(1\right)}{}^{}|v{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}|w{}_{\left(1\right)}{}^{})(v{}_{\left(2\right)}{}^{}|w{}_{\left(2\right)}{}^{})`$
$`=`$ $`{\displaystyle }(u{}_{\left(1\right)}{}^{}|v{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}v{}_{\left(2\right)}{}^{}|w)=(uv|w).`$
The first line is the definition of the twisted product (8), the second line is the expansion of the Laplace pairing (5), the third one is the Laplace identity (4) and the last equality is again equation (8).

The associativity of the twisted product follows immediately from these two lemmas. From definition (8) and the first lemma we obtain

$`u(vw)`$ $`=`$ $`{\displaystyle }u{}_{\left(1\right)}{}^{}(vw){}_{\left(1\right)}{}^{}(u{}_{\left(2\right)}{}^{}|(vw){}_{\left(2\right)}{}^{})`$
$`=`$ $`{\displaystyle }u{}_{\left(1\right)}{}^{}(v{}_{\left(1\right)}{}^{}w{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}|v{}_{\left(2\right)}{}^{}w{}_{\left(2\right)}{}^{}).`$
From the associativity of the symmetric product and the second lemma we obtain

$`u(vw)`$ $`=`$ $`{\displaystyle }u{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{}w{}_{\left(1\right)}{}^{}(u{}_{\left(2\right)}{}^{}v{}_{\left(2\right)}{}^{}|w{}_{\left(2\right)}{}^{}).`$
Now the first lemma enables us to rewrite this as

$`u(vw)`$ $`=`$ $`{\displaystyle }(uv){}_{\left(1\right)}{}^{}w{}_{\left(1\right)}{}^{}((uv){}_{\left(2\right)}{}^{}|w{}_{\left(2\right)}{}^{})=(uv)w.`$
### 3.2 Inversion of twisted product

The fact that the twisted product is defined through a twist deformation means that it can be inverted. That is, the symmetric product can be written in terms of the twisted product. Indeed, the formula is very simple and uses the antipode (see e.g. :

$`uv`$ $`=`$ $`{\displaystyle }(\mathrm{s}(u{}_{\left(1\right)}{}^{})|v{}_{\left(1\right)}{}^{})u{}_{\left(2\right)}{}^{}v{}_{\left(2\right)}{}^{}={\displaystyle }(u{}_{\left(1\right)}{}^{}|\mathrm{s}(v{}_{\left(1\right)}{}^{}))u{}_{\left(2\right)}{}^{}v{}_{\left(2\right)}{}^{}.`$
The proof is simple:

$`{\displaystyle }(\mathrm{s}(u{}_{\left(1\right)}{}^{})|v{}_{\left(1\right)}{}^{})u{}_{\left(2\right)}{}^{}v_{\left(2\right)}`$ $`=`$ $`{\displaystyle }(\mathrm{s}(u{}_{\left(1\right)}{}^{})|v{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}{}_{\left(1\right)}{}^{}|v{}_{\left(2\right)}{}^{}{}_{\left(1\right)}{}^{})u{}_{\left(2\right)}{}^{}{}_{\left(2\right)}{}^{}v{}_{\left(2\right)}{}^{}_{\left(2\right)}`$
$`=`$ $`{\displaystyle }(\mathrm{s}(u{}_{\left(1\right)}{}^{}{}_{\left(1\right)}{}^{})|v{}_{\left(1\right)}{}^{}{}_{\left(1\right)}{}^{})(u{}_{\left(1\right)}{}^{}{}_{\left(2\right)}{}^{}|v{}_{\left(1\right)}{}^{}{}_{\left(2\right)}{}^{})u{}_{\left(2\right)}{}^{}v_{\left(2\right)}`$
$`=`$ $`{\displaystyle }(\mathrm{s}(u{}_{\left(1\right)}{}^{}{}_{\left(1\right)}{}^{})u{}_{\left(1\right)}{}^{}{}_{\left(2\right)}{}^{}|v{}_{\left(1\right)}{}^{})u{}_{\left(2\right)}{}^{}v_{\left(2\right)}`$
$`=`$ $`{\displaystyle }\epsilon (u{}_{\left(1\right)}{}^{})(1|v{}_{\left(1\right)}{}^{})u{}_{\left(2\right)}{}^{}v_{\left(2\right)}`$
$`=`$ $`{\displaystyle }\epsilon (u{}_{\left(1\right)}{}^{})\epsilon (v{}_{\left(1\right)}{}^{})u{}_{\left(2\right)}{}^{}v{}_{\left(2\right)}{}^{}=uv.`$
The last line was obtained because of (7). It is also possible to recover the Laplace pairing from the twisted product, as already shown in (9). Reference  also provides a sort of distributivity formula for twisted and symmetric products:

$`u(vw)`$ $`=`$ $`{\displaystyle }(u{}_{\left(1\right)}{}^{}v)\mathrm{s}(u{}_{\left(2\right)}{}^{}{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}{}_{\left(2\right)}{}^{}w)`$ (13)
For this result we need the following lemma

$`{\displaystyle }s(u{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}v)`$ $`=`$ $`{\displaystyle }v{}_{\left(1\right)}{}^{}(u|v{}_{\left(2\right)}{}^{})`$
which is proved easily

$`{\displaystyle }s(u{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}v)`$ $`=`$ $`{\displaystyle }s(u{}_{\left(1\right)}{}^{})u{}_{\left(2\right)}{}^{}{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{}(u{}_{\left(2\right)}{}^{}{}_{\left(2\right)}{}^{}|v{}_{\left(2\right)}{}^{})`$
$`=`$ $`{\displaystyle }s(u{}_{\left(1\right)}{}^{}{}_{\left(1\right)}{}^{})u{}_{\left(1\right)}{}^{}{}_{\left(2\right)}{}^{}v{}_{\left(1\right)}{}^{}(u{}_{\left(2\right)}{}^{}|v{}_{\left(2\right)}{}^{})`$
$`=`$ $`{\displaystyle }\epsilon (u{}_{\left(1\right)}{}^{})v{}_{\left(1\right)}{}^{}(u{}_{\left(2\right)}{}^{}|v{}_{\left(2\right)}{}^{})={\displaystyle }v{}_{\left(1\right)}{}^{}(u|v{}_{\left(2\right)}{}^{}).`$
Now, we can prove (13). Using the last lemma, we obtain

$`{\displaystyle }(u{}_{\left(1\right)}{}^{}v)\mathrm{s}(u{}_{\left(2\right)}{}^{}{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}{}_{\left(2\right)}{}^{}w)`$ $`=`$ $`{\displaystyle }(u{}_{\left(1\right)}{}^{}v)w{}_{\left(1\right)}{}^{}(u{}_{\left(2\right)}{}^{}|w{}_{\left(2\right)}{}^{}).`$
On the other hand, we have

$`{\displaystyle u(vw)}`$ $`=`$ $`{\displaystyle }u{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{}w{}_{\left(1\right)}{}^{}(u{}_{\left(2\right)}{}^{}|v{}_{\left(2\right)}{}^{}w{}_{\left(2\right)}{}^{})`$
$`=`$ $`{\displaystyle }u{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{}w{}_{\left(1\right)}{}^{}(u{}_{\left(2\right)}{}^{}{}_{\left(1\right)}{}^{}|v{}_{\left(2\right)}{}^{})(u{}_{\left(2\right)}{}^{}{}_{\left(2\right)}{}^{}|w{}_{\left(2\right)}{}^{})`$
$`=`$ $`{\displaystyle }u{}_{\left(1\right)}{}^{}{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{}w{}_{\left(1\right)}{}^{}(u{}_{\left(1\right)}{}^{}{}_{\left(2\right)}{}^{}|v{}_{\left(2\right)}{}^{})(u{}_{\left(2\right)}{}^{}|w{}_{\left(2\right)}{}^{})`$
$`=`$ $`{\displaystyle }(u{}_{\left(1\right)}{}^{}v)w{}_{\left(1\right)}{}^{}(u{}_{\left(2\right)}{}^{}|w{}_{\left(2\right)}{}^{}).`$
This proves the lemma.

In the proofs of the lemmas of the present section and of the coassociativity of the twisted product, we never used the commutativity of the symmetric product. Therefore, all our results are still valid if we work in the tensor algebra $`T(V)`$ instead of the symmetric algebra $`S(V)`$.

### 3.3 Commutative twisted product

In quantum field theory, the time-ordered product is not considered as a product but as an operation $`T(\phi _1\mathrm{}\phi _n)`$ that orders the operator product of $`\phi _1`$, …, $`\phi _n`$ according to decreasing times (see, e.g.  p.177). Since the arguments of $`T`$ commute, we can consider $`T`$ as a map from $`S(V)`$ to $`S(V)`$. Moreover, we shall show that the time-ordered product can indeed be considered as a commutative twisted product. Thus, from now on in this section, the twisted product will be considered commutative. We first show that this is equivalent to the condition $`(a|b)=(b|a)`$ for all $`a,bV`$.

If the twisted product is commutative, then in particular $`ab=ba`$, so that $`ab+(a|b)=ba+(b|a)`$ and $`(a|b)=(b|a)`$. Conversely, if $`(a|b)=(b|a)`$ for all $`a,bV`$, then $`uv=vu`$ for all $`u,vS(V)`$. To prove the last statement, we first show that, if $`(a|b)=(b|a)`$ for all $`a,bV`$, then $`(u|v)=(v|u)`$ for all $`u,vS(V)`$. This follows immediately from the definition (6) of the permanent. Because of the commutativity of the symmetric product $``$ we obtain

$`uv`$ $`=`$ $`{\displaystyle }u{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{}(u{}_{\left(2\right)}{}^{}|v{}_{\left(2\right)}{}^{})={\displaystyle }v{}_{\left(1\right)}{}^{}u{}_{\left(1\right)}{}^{}(v{}_{\left(2\right)}{}^{}|u{}_{\left(2\right)}{}^{})=vu.`$
### 3.4 The T-map

We define recursively a linear map $`T`$ from $`S(V)`$ to $`S(V)`$ by $`T(1)=1`$, $`T(a)=a`$ for $`a`$ in $`V`$ and $`T(uv)=T(u)T(v)`$. More explicitly, $`T(a_1\mathrm{}a_n)=a_1\mathrm{}a_n`$. The twisted product is associative and commutative, therefore $`T`$ is well defined on $`S(V)`$. This T-map is the usual time-ordering operator of quantum field theory.

The main property we shall need in the following is

$`\mathrm{\Delta }T(u)`$ $`=`$ $`{\displaystyle }u{}_{\left(1\right)}{}^{}T(u{}_{\left(2\right)}{}^{})={\displaystyle }T(u{}_{\left(1\right)}{}^{})u{}_{\left(2\right)}{}^{}.`$ (14)
We use a recursive argument. Equation (14) is true for $`u=1`$ or $`u=a`$ and $`v=1`$ or $`v=b`$. Now

$`\mathrm{\Delta }T(uv)`$ $`=`$ $`\mathrm{\Delta }\left(T(u)T(v)\right).`$
By equation (10) we obtain

$`\mathrm{\Delta }T(uv)`$ $`=`$ $`{\displaystyle }(T(u){}_{\left(1\right)}{}^{}T(v){}_{\left(1\right)}{}^{})(T(u){}_{\left(2\right)}{}^{}T(v){}_{\left(2\right)}{}^{}).`$
The recursion hypothesis yields

$`\mathrm{\Delta }T(uv)`$ $`=`$ $`{\displaystyle }(u{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{})(T(u{}_{\left(2\right)}{}^{})T(v{}_{\left(2\right)}{}^{}))`$
$`=`$ $`{\displaystyle }(uv){}_{\left(1\right)}{}^{}T(u{}_{\left(2\right)}{}^{}v{}_{\left(2\right)}{}^{}).`$
This gives us the expected result. The symmetric identity in equation (14) is obtained by cocommutativity of the coproduct.

### 3.5 Exponentiation

Now, we shall derive a result obtained by Anderson  and rediscovered several times : the T-map can be written as the exponential of an operator $`\mathrm{\Sigma }`$. As an application of the Laplace Hopf algebra, we give a purely algebraic proof of this. For simplicity, we consider a finite dimensional vector space $`V`$.

First, we define a derivation $`\delta _k`$ attached to a basis $`\{e_k\}`$ of the vector space $`V`$. This derivation is defined as the linear operator on $`S(V)`$ satisfying the following properties

$`\delta _k1`$ $`=`$ $`0,`$
$`\delta _ke_j`$ $`=`$ $`\delta _{kj},`$ (15)
$`\delta _k(uv)`$ $`=`$ $`(\delta _ku)v+u(\delta _kv).`$ (16)
In the second equation, $`\delta _{kj}`$ is 1 for $`j=k`$ and zero otherwise. The Leibniz relation (16) gives us $`\delta _1(e_1e_2)=e_2`$ and $`\delta _2(e_1e_2)=e_1`$, for example. From this definition, it can be shown recursively that the derivatives commute: $`\delta _i\delta _j=\delta _j\delta _i`$. Note that the derivation does not act on the Laplace pairing: $`\delta _i(u|v)=0`$.

Now we define the infinitesimal T-map as

$`\mathrm{\Sigma }`$ $`=`$ $`{\displaystyle \frac{1}{2}}{\displaystyle \underset{ij}{}}(e_i|e_j)\delta _i\delta _j,`$
where the sum is over all elements of the basis of $`V`$.

We proceed in several steps to show that $`T=\mathrm{exp}\mathrm{\Sigma }`$. First, we show that

$`[\mathrm{\Sigma },a]`$ $`=`$ $`{\displaystyle \underset{i}{}}(a|e_i)\delta _i.`$ (17)
To do that, we apply $`\mathrm{\Sigma }`$ to an element $`e_ku`$

$`\mathrm{\Sigma }(e_ku)`$ $`=`$ $`{\displaystyle \frac{1}{2}}{\displaystyle \underset{ij}{}}(e_i|e_j)\delta _i\delta _j(e_ku)`$
$`=`$ $`{\displaystyle \frac{1}{2}}{\displaystyle \underset{ij}{}}(e_i|e_j)\delta _i(\delta _{jk}u+e_k\delta _ju)`$
$`=`$ $`{\displaystyle \frac{1}{2}}{\displaystyle \underset{i}{}}(e_i|e_k)\delta _iu+{\displaystyle \frac{1}{2}}{\displaystyle \underset{j}{}}(e_k|e_j)\delta _ju+{\displaystyle \frac{1}{2}}{\displaystyle \underset{ij}{}}(e_i|e_j)e_k\delta _i\delta _ju`$
$`=`$ $`{\displaystyle \underset{j}{}}(e_k|e_j)\delta _ju+e_k\mathrm{\Sigma }u.`$
If we extend this by linearity to $`V`$ we obtain

$`\mathrm{\Sigma }(au)=a\mathrm{\Sigma }u+{\displaystyle (a|e_j)\delta _ju}.`$ (18)
And more generally

$`\mathrm{\Sigma }(uv)`$ $`=`$ $`(\mathrm{\Sigma }u)v+u(\mathrm{\Sigma }v)+{\displaystyle \underset{ij}{}}(e_i|e_j)(\delta _iu)(\delta _jv).`$
From the commutation of the derivations we obtain $`[\mathrm{\Sigma },\delta _k]=0`$ and $`[\mathrm{\Sigma },[\mathrm{\Sigma },a]]=0`$. Therefore, the classical formula ( p.167) yields

$`\mathrm{e}^\mathrm{\Sigma }a\mathrm{e}^\mathrm{\Sigma }`$ $`=`$ $`a+[\mathrm{\Sigma },a],`$
so that

$`[\mathrm{e}^\mathrm{\Sigma },a]`$ $`=`$ $`{\displaystyle \underset{i}{}}(a|e_i)\delta _i\mathrm{e}^\mathrm{\Sigma }=\mathrm{e}^\mathrm{\Sigma }{\displaystyle \underset{i}{}}(a|e_i)\delta _i.`$
This can be written more precisely as

$`\mathrm{e}^\mathrm{\Sigma }(au)`$ $`=`$ $`a(\mathrm{e}^\mathrm{\Sigma }u)+[\mathrm{\Sigma },a](\mathrm{e}^\mathrm{\Sigma }u).`$ (19)
In the course of the proof of Wick’s theorem, we shall derive equation (27) which can be rewritten

$`au`$ $`=`$ $`au+[\mathrm{\Sigma },a]u.`$ (20)
Now we have all we need to prove inductively that $`T=\mathrm{e}^\mathrm{\Sigma }`$. We have $`T(1)=\mathrm{e}^\mathrm{\Sigma }1=1`$ and $`T(a)=a=\mathrm{e}^\mathrm{\Sigma }a`$ because $`\mathrm{\Sigma }a=0`$. Now assume that the property is true up to degree $`k`$, we take an element $`u`$ of $`S^k(V)`$ and calculate

$`T(au)`$ $`=`$ $`aT(u)=aT(u)+[\mathrm{\Sigma },a]T(u)`$
$`=`$ $`a\mathrm{e}^\mathrm{\Sigma }u+[\mathrm{\Sigma },a]\mathrm{e}^\mathrm{\Sigma }u=\mathrm{e}^\mathrm{\Sigma }(au),`$
where we used equation (20), then equation (19). Thus the property is true for $`au`$ whose degree is $`k+1`$.

### 3.6 The scalar t-map

It is possible to write the T-map as a sum of scalars multiplied by elements of $`S(V)`$. In fact we can show that

$`T(u)`$ $`=`$ $`{\displaystyle }t(u{}_{\left(1\right)}{}^{})u{}_{\left(2\right)}{}^{},`$ (21)
where the map $`t`$ is a linear map from $`S(V)`$ to $``$, called the t-map and defined recursively by $`t(1)=1`$, $`t(a)=0`$ for $`aV`$ and

$`t(uv)`$ $`=`$ $`{\displaystyle }t(u{}_{\left(1\right)}{}^{})t(v{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}|v{}_{\left(2\right)}{}^{}).`$ (22)
The proof is recursive. If the property is true up to degree $`k`$, we take $`w=uv`$, where $`u`$ and $`v`$ have degree $`k`$ or smaller and we calculate

$`T(w)`$ $`=`$ $`T(u)T(v)={\displaystyle }t(u{}_{\left(1\right)}{}^{})t(v{}_{\left(1\right)}{}^{})u{}_{\left(2\right)}{}^{}v_{\left(2\right)}`$
$`=`$ $`{\displaystyle }t(u{}_{\left(1\right)}{}^{})t(v{}_{\left(1\right)}{}^{})(u{}_{\left(2\right)}{}^{}{}_{\left(1\right)}{}^{}|v{}_{\left(2\right)}{}^{}{}_{\left(1\right)}{}^{})u{}_{\left(2\right)}{}^{}{}_{\left(2\right)}{}^{}v{}_{\left(2\right)}{}^{}_{\left(2\right)}`$
$`=`$ $`{\displaystyle }t(u{}_{\left(1\right)}{}^{}{}_{\left(1\right)}{}^{})t(v{}_{\left(1\right)}{}^{}{}_{\left(1\right)}{}^{})(u{}_{\left(1\right)}{}^{}{}_{\left(2\right)}{}^{}|v{}_{\left(1\right)}{}^{}{}_{\left(2\right)}{}^{})u{}_{\left(2\right)}{}^{}v_{\left(2\right)}`$
$`=`$ $`{\displaystyle }t(u{}_{\left(1\right)}{}^{}v{}_{\left(1\right)}{}^{})u{}_{\left(2\right)}{}^{}v{}_{\left(2\right)}{}^{}={\displaystyle }t(w{}_{\left(1\right)}{}^{})w{}_{\left(2\right)}{}^{},`$
where the first line is the definition of $`T(uv)`$ and the recursion hypothesis, the second line is the definition of the twisted product, the third line is the coassociativity of the coproduct and the last line is the definition of $`t`$.

Notice that the t-map is well defined because $`t(u)=\epsilon (T(u))`$:

$`\epsilon (T(u))`$ $`=`$ $`{\displaystyle }t(u{}_{\left(1\right)}{}^{})\epsilon (u{}_{\left(2\right)}{}^{})=t\left({\displaystyle }u{}_{\left(1\right)}{}^{}\epsilon (u{}_{\left(2\right)}{}^{})\right)=t(u).`$
The scalar $`t`$-map can be calculated from its definition (22). The first degrees give

$`t(ab)`$ $`=`$ $`(a|b),`$
$`t(abcd)`$ $`=`$ $`(a|b)(c|d)+(a|c)(b|d)+(a|d)(b|c).`$
In general, $`t(u)=0`$ if $`|u|`$ is odd and $`t(u)`$ is given by the following formula if $`u=a_1\mathrm{}a_{2n}`$ :

$`t(u)`$ $`=`$ $`{\displaystyle \underset{\sigma }{}}{\displaystyle \underset{k=1}{\overset{n}{}}}(a_{\sigma (k)}|a_{\sigma (k+n)}).`$ (23)
The sum is over the $`(2n1)!!`$ permutations $`\sigma `$ of $`\{1,\mathrm{},2n\}`$ such that $`\sigma (1)<\sigma (2)<\mathrm{}<\sigma (n)`$ and $`\sigma (k)<\sigma (n+k)`$ for all $`k=1,\mathrm{},n`$. The proof is given by Caianiello . Notice that, if the $`t`$-map was a state, equation (23) would show that it is a quasifree state .

The deeper reason behind the $`T`$-map is Hopf algebra cohomology. If the Laplace pairing is symmetric it is an exact 2-cocycle and thus arises as the boundary of a 1-cochain. This is $`t`$. Furthermore the twist deformed algebra (with twisted product) is then isomorphic to the original one (with symmetric product) giving rise to the algebra automorphism $`T`$. The detailed explanation of these facts is deferred to .

## 4 Relation to quantum field theory

In this section, we make a connection between the Hopf algebra approach and the usual quantum field formalism. We first consider the algebra $`V`$ of field operators $`\varphi (f)`$, equipped with the normal product. Then, we define a Laplace pairing such that the twisted product reproduces the standard operator product of quantum field theory. In other words, we define the operator product as a deformation of the normal product. Textbooks sometimes proceed in the opposite direction and describe a kind of “normal ordering operation”, denoted by $`::`$, which takes a product of operators and puts all creation operators on the left and all annihilation operators on the right (see e.g.  p.111). However, such an operation would not be well-defined ( p.28). For instance, $`a^{}(𝐤)a(𝐪)+\delta (𝐤𝐪)`$ and $`a(𝐪)a^{}(𝐤)`$ are equal as operators but their normal products obtained after the action of $`::`$ are $`a^{}(𝐤)a(𝐪)+\delta (𝐤𝐪)`$ and $`a^{}(𝐤)a(𝐪)`$, which are different. Thus, it is not consistent to consider a normal product as obtained from the transformation of an operator product.

### 4.1 Fock space and definition of $`V`$

We first need to define a vector space $`V`$ of operators, from which the space of normal products $`S(V)`$ will be constructed. The elements of $`V`$ are defined as operators acting on a Fock space. For scalar bosons, we take $`M=^N`$ ($`N=3`$ for the usual space-time) and we consider the complex Hilbert space of square integrable functions on $`M`$: $`H=L^2(M)`$. To define the symmetric Fock space, we follow Ref., p.53. If $`H^n=H\mathrm{}H`$ and $`S_n`$ acts on $`H^n`$ by

$`S_n\left(f_1(𝐤_1)\mathrm{}f_n(𝐤_n)\right)`$ $`=`$ $`{\displaystyle \frac{1}{n!}}{\displaystyle \underset{\sigma 𝒮_n}{}}f_{\sigma (1)}(𝐤_1)\mathrm{}f_{\sigma (n)}(𝐤_n),`$
where $`𝒮_n`$ is the group of permutations of $`n`$ elements, then the symmetric Fock space is

$`_s(H)`$ $`=`$ $`{\displaystyle \underset{n=0}{\overset{\mathrm{}}{}}}S_nH^n,`$
where $`S_0H^0=`$ and $`S_1H^1=H`$. An element $`|\psi `$ of $`_s(H)`$ can be written

$`|\psi `$ $`=`$ $`(\psi _0,\psi _1(𝐤_1),\mathrm{},\psi _n(𝐤_1,\mathrm{},𝐤_n),\mathrm{}),`$
where $`\psi _0`$ and each $`\psi _n(𝐤_1,\mathrm{},𝐤_n)L^2(M^n)`$ is left invariant under any permutation of the variables. The components of $`|\psi `$ satisfy

$`|\psi ^2`$ $`=`$ $`\psi |\psi =|\psi _0|^2+{\displaystyle \underset{n=1}{\overset{\mathrm{}}{}}}{\displaystyle |\psi _n(𝐤_1,\mathrm{},𝐤_n)|^2d𝐤_1\mathrm{}d𝐤_n}<\mathrm{}.`$
An element of $`_s(H)`$ for which $`\psi _n=0`$ for all but finitely many $`n`$ is called a finite particle vector. The set of finite particle vectors is denoted by $`F_0`$.

We define now the annihilation operator $`a(𝐤)`$ by its action in $`_s(H)`$. The action of the operator $`a(𝐤)`$ on a vector $`|\psi `$ is given by the coordinates $`(a(𝐤)|\psi )_n`$ of $`a(𝐤)|\psi `$ ( p.218):

$`(a(𝐤)|\psi )_n(𝐤_1,\mathrm{},𝐤_n)`$ $`=`$ $`\sqrt{n+1}\psi _{n+1}(𝐤,𝐤_1,\mathrm{},𝐤_n).`$ (24)
The domain of $`a(𝐤)`$ is $`D_𝒮=\{|\psi F_0,\psi _n𝒮(M^n)\mathrm{for}n>0\}`$, where $`𝒮(M^n)`$ is the Fréchet space of functions of rapid decrease444We recall that a function of rapid decrease is an infinitely differentiable complex-valued function such that    $`f_{\alpha ,\beta }`$ $`=`$ $`\underset{xM}{sup}|x^\alpha D^\beta f(x)|<\mathrm{},`$   for all $`\alpha ,\beta I_+^N`$, where $`I_+^N`$ is the set of all $`N`$-tuples of nonnegative integers (see Ref. , p.133). on $`M`$.

The adjoint of $`a(𝐤)`$ is not a densely defined operator but $`a^{}(𝐤)`$ is well-defined as a quadratic form on $`D_𝒮\times D_𝒮`$: if $`|\phi `$ and $`|\psi `$ belong to $`D_𝒮`$ then (, p.219)

$`\phi |a^{}(𝐤)\psi `$ $`=`$ $`a(𝐤)\phi |\psi ,`$
If $`|\psi D_𝒮`$, it can be checked that $`a(𝐤)|\psi D_𝒮`$. Thus, we can calculate the operator product $`a(𝐤_1)a(𝐤_2)|\psi D_𝒮`$ (the operator product is denoted by a dot $``$). The definition (24) of $`a(𝐤)`$ and the fact that the components of $`|\psi `$ are symmetric enable us to prove that $`a(𝐤_1)a(𝐤_2)=a(𝐤_2)a(𝐤_1)`$. Therefore $`a^{}(𝐤_1)a^{}(𝐤_2)=a^{}(𝐤_2)a^{}(𝐤_1)`$ but nothing is known about $`a(𝐤_1)a^{}(𝐤_2)`$, because $`a^{}(𝐤_2)`$ is defined as a quadratic form, which means that all the $`a^{}(𝐤)`$ must be on the left of all the $`a(𝐤)`$.

The vectors $`a^{}(𝐤_1)\mathrm{}a^{}(𝐤_m)a(𝐪_1)\mathrm{}a(𝐪_n)`$ for $`m0`$ and $`n0`$ generate a vector space denoted by $`W`$. The element given by $`n=m=0`$ is 1, the unit operator. The space $`W`$ is equipped with a product, called the normal product and denoted by $``$. If $`u=a^{}(𝐤_1)\mathrm{}a^{}(𝐤_m)a(𝐪_1)\mathrm{}a(𝐪_n)`$ and $`vW`$, the normal product of $`u`$ and $`v`$ is

$`uv`$ $`=`$ $`vu=a^{}(𝐤_1)\mathrm{}a^{}(𝐤_m)va(𝐪_1)\mathrm{}a(𝐪_n).`$
This product is well defined because the creation operators commute as well as the annihilation operators. $`W`$ is a commutative and associative $``$-algebra with unit, generated by $`a(𝐤)`$ and $`a^{}(𝐤)`$. The $``$-structure is defined by $`a(𝐤)^{}=a^{}(𝐤)`$.

Now, we are ready to define the vector space $`V`$. A smoothed field operator is an operator $`\varphi (f)`$ defined by

$`\varphi (f)`$ $`=`$ $`{\displaystyle dx\frac{\mathrm{d}𝐤}{(2\pi )^3\sqrt{2\omega _k}}\left(f(x)\mathrm{e}^{ipx}a(𝐤)+f(x)\mathrm{e}^{ipx}a^{}(𝐤)\right)},`$
where $`\omega _k=\sqrt{m^2+|𝐤|^2}`$ and $`p=(\omega _k,𝐤)`$. The vector space $`V`$ is

$`V`$ $`=`$ $`\{\varphi (f),f𝒟(^{N+1})\},`$
where $`𝒟(^{N+1})`$ is the space of infinitely differentiable functions with compact support in $`^{N+1}`$. $`V`$ is indeed a vector space, with $`\varphi (f)+\varphi (g)=\varphi (f+g)`$ and $`\lambda \varphi (f)=\varphi (\lambda f)`$. These smoothed fields can also be written $`\varphi (f)=dxf(x)\varphi (x)`$, where

$`\varphi (x)`$ $`=`$ $`{\displaystyle \frac{\mathrm{d}𝐤}{(2\pi )^3\sqrt{2\omega _k}}\left(\mathrm{e}^{ipx}a(𝐤)+\mathrm{e}^{ipx}a^{}(𝐤)\right)}.`$
The field operators $`\varphi (x)`$ are defined as quadratic forms (see , p. 223). They look like a basis of $`V`$ but $`\varphi (x)`$ does not belong to $`V`$.

### 4.2 The Hopf algebra $`S(V)`$ of normal products

Now that we have the vector space $`V`$, the Hopf algebra $`S(V)`$ is defined according to Section 2.1. However, we want to identify elements of $`S(V)`$ (and not only $`V`$) as operators in the sense of Section 4.1. We know that $`S^0(V)=1`$, where $`1`$ is the unit operator: for any $`|\psi F_s(H)`$, $`1|\psi =|\psi `$. We also know that $`S^1(V)=V`$. To identify $`S^n(V)`$ as a space of operators in the desired sense we only need to deduce the symmetric product of $`S^n(V)`$ from the normal product of creation and annihilation operators. For example

$`\varphi (f)\varphi (g)`$ $`=`$ $`{\displaystyle dxdx^{}\frac{\mathrm{d}𝐤}{(2\pi )^3\sqrt{2\omega _k}}\frac{\mathrm{d}𝐤^{}}{(2\pi )^3\sqrt{2\omega _k^{}}}f(x)g(x^{})}`$
$`\times (\mathrm{e}^{i(px+p^{}x^{})}a(𝐤)a(𝐤^{})+\mathrm{e}^{i(pxp^{}x^{})}a(𝐤)a^{}(𝐤^{})`$
$`+\mathrm{e}^{i(pxp^{}x^{})}a^{}(𝐤)a(𝐤^{})+\mathrm{e}^{i(px+p^{}x^{})}a^{}(𝐤)a^{}(𝐤^{}))`$
$`=`$ $`{\displaystyle dxdx^{}\frac{\mathrm{d}𝐤}{(2\pi )^3\sqrt{2\omega _k}}\frac{\mathrm{d}𝐤^{}}{(2\pi )^3\sqrt{2\omega _k^{}}}f(x)g(x^{})}`$
$`\times (\mathrm{e}^{i(px+p^{}x^{})}a(𝐤)a(𝐤^{})+\mathrm{e}^{i(pxp^{}x^{})}a^{}(𝐤^{})a(𝐤)`$
$`+\mathrm{e}^{i(pxp^{}x^{})}a^{}(𝐤)a(𝐤^{})+\mathrm{e}^{i(px+p^{}x^{})}a^{}(𝐤)a^{}(𝐤^{})).`$
In the above expression, the integral over $`x`$ and $`x^{}`$ gives the Fourier transform of $`f`$ and $`g`$, which is square integrable because of Plancherel’s theorem ( p.4). Thus, theorem X.44 of Ref.  p.220 can be applied to show that the product is a well defined operator on $`D_𝒮`$. The same reasoning shows that the symmetric product $``$ is well defined in $`S(V)`$. By definition the coproduct of $`S(V)`$ is generated by

$`\mathrm{\Delta }\varphi (f)`$ $`=`$ $`\varphi (f)1+1\varphi (f).`$
The antipode is defined by $`\mathrm{s}(\varphi (f_1)\mathrm{}\varphi (f_n)=(1)^n\varphi (f_1)\mathrm{}\varphi (f_n)`$.

The counit has a direct quantum field meaning: it is the expectation value over the vacuum. We first define a vector of $`D_𝒮`$ called the vacuum: $`|0=(1,0,0,\mathrm{})`$. From the definition (24) of $`a(𝐤)`$ we see that $`a(𝐤)|0=0`$ and $`0|a^{}(𝐤)=0`$. Therefore, $`0|u|0=0=\epsilon (u)`$, for any $`uS^n(V)`$ if $`n>0`$. Moreover, $`0|1|0=0|0=1=\epsilon (1)`$. Thus, the map that sends $`uS(V)`$ to $`0|u|0`$ is a linear map from $`S(V)`$ to $``$ which is equal to $`\epsilon `$ on $`S^n(V)`$ for all $`n`$. Therefore, $`\epsilon (u)=0|u|0`$. This identity is an additional argument in favor of the fact that Hopf algebras are a natural framework for quantum field theory.

The Hopf algebra $`S(V)`$ has a $``$-structure (see appendix) defined by $`(\lambda 1)^{}=\overline{\lambda }1`$ for $`\lambda `$, $`\varphi (g)^{}=\varphi (\overline{g})`$ for $`a(g)V`$, and $`(uv)^{}=v^{}u^{}=u^{}v^{}`$. This makes $`S(V)`$ a Hopf $``$-algebra because $``$ is an antilinear involution and a homomorphism of coalgebra:

$`\mathrm{\Delta }(\varphi (g)^{})`$ $`=`$ $`\mathrm{\Delta }\varphi (\overline{g})=\varphi (\overline{g})1+1\varphi (\overline{g})`$
$`=`$ $`\varphi (g)^{}1+1\varphi (g)^{}=(\mathrm{\Delta }\varphi (g))^{},`$
so that $`\mathrm{\Delta }u^{}=u{}_{\left(1\right)}{}^{}{}_{}{}^{}u_{}^{}{}_{\left(2\right)}{}^{}`$ for any $`uS(V)`$. Moreover, the $``$-structure respects the grading, because $`u^{}S^n(V)`$ if $`uS^n(V)`$ and the condition on the antipode is satisfied ( p.87): for $`uS^n(V)`$ we have $`S(u)=(1)^nu`$ and $`S(u^{})=(1)^nu^{}`$, thus

$`S\left(S(u)^{}\right)^{}`$ $`=`$ $`(1)^nS(u^{})^{}=(u^{})^{}=u.`$
Thus, $`S(V)`$ is a Hopf $``$-algebra.

### 4.3 Alternative constructions

Our definition of $`S(V)`$ as operators acting on a Fock space is the most standard one but other methods exist to define $`S(V)`$. For instance, we can consider an abstract Borchers-Uhlmann algebra  equipped with a state. The GNS construction then yields a representation of the algebra as operators acting on a Hilbert space. The Borchers-Uhlmann approach is interesting because it can be used in a curved space-time.

### 4.4 Green functions and propagators

The Laplace pairings corresponding to operator product and time-ordered product are to be defined from various Green functions and propagators. As many conflicting conventions can be found for these in the literature, we give now explicit expressions for the functions we use in the case of the free scalar field. We consider a flat four-dimensional space-time with diagonal metric $`(1,1,1,1)`$. The following formulas are compiled from Refs., p. 33 and p.133, , Sections 5 and 13, , Section 2.3 and  Section 2-1, after conversion to our notation.

The positive frequency function is

$`G_+(x)`$ $`=`$ $`{\displaystyle \frac{d𝐤}{(2\pi )^32\omega _k}\mathrm{e}^{ipx}}={\displaystyle \frac{d^4p}{(2\pi )^3}\delta (p^2m^2)\theta (p^0)\mathrm{e}^{ipx}},`$
where $`\omega _k=\sqrt{m^2+|𝐤|^2}`$ and $`p=(\omega _k,𝐤)`$. The symmetric function is

$`G^1(x)`$ $`=`$ $`(1/2)\left(G_+(x)+G_+(x)\right)={\displaystyle \frac{d𝐤}{(2\pi )^32\omega _k}\mathrm{cos}(px)}`$
$`=`$ $`{\displaystyle \frac{d^4p}{2(2\pi )^3}\delta (p^2m^2)\mathrm{e}^{ipx}}.`$
The commutator is

$`G(x)`$ $`=`$ $`i\left(G_+(x)G_+(x)\right)={\displaystyle \frac{d𝐤}{(2\pi )^3\omega _k}\mathrm{sin}(px)}`$
$`=`$ $`i{\displaystyle \frac{d^4p}{(2\pi )^3}\delta (p^2m^2)\mathrm{sign}(p^0)\mathrm{e}^{ipx}}.`$
The commutator is related to the retarded Green function by $`G_{\mathrm{ret}}(x)=\theta (x^0)G(x)`$ and to the advanced one by $`G_{\mathrm{adv}}(x)=\theta (x^0)G(x)`$. Finally, the Stueckelberg-Feynman Green function is

$`G_F(x)`$ $`=`$ $`iG_+(x)+G_{\mathrm{adv}}(x)={\displaystyle \frac{d^4p}{(2\pi )^4}\frac{\mathrm{e}^{ipx}}{p^2m^2+iϵ}}.`$
The functions $`G_{\mathrm{adv}}(xy)`$, $`G_{\mathrm{ret}}(xy)`$ and $`G_F(xy)`$ satisfy $`(_\mu ^\mu +m^2)G_X=\delta (xy)`$, the functions $`G_+(xy)`$, $`G(xy)`$ and $`G^1(xy)`$ satisfy $`(_\mu ^\mu +m^2)G_X=0`$. In the case of a massless scalar field, these functions are

$`G_+(x)`$ $`=`$ $`{\displaystyle \frac{1}{4\pi ^2}}\left(P{\displaystyle \frac{1}{x^2}}+i\pi \mathrm{sign}(x^0)\delta (x^2)\right),`$
$`G^1(x)`$ $`=`$ $`{\displaystyle \frac{1}{4\pi ^2}}P{\displaystyle \frac{1}{x^2}},G(x)={\displaystyle \frac{1}{2\pi }}\mathrm{sign}(x^0)\delta (x^2),`$
$`G_{\mathrm{ret}}(x)`$ $`=`$ $`{\displaystyle \frac{1}{2\pi }}\theta (x^0)\delta (x^2),G_{\mathrm{adv}}(x)={\displaystyle \frac{1}{2\pi }}\theta (x^0)\delta (x^2),`$
$`G_F(x)`$ $`=`$ $`{\displaystyle \frac{i}{4\pi ^2}}{\displaystyle \frac{1}{x^2iϵ}}.`$
The corresponding Green functions and propagators for a real scalar field in curved space-time or in an external potential can be found in Ref.. Notice, that $`G_+(x)`$ satisfies the Hadamard condition (see, e.g. equation (3) in ) because it can be written as

$`G_+(x)`$ $`=`$ $`{\displaystyle \frac{1}{(2\pi )^2}}{\displaystyle \frac{1}{x^2+2i\epsilon x^0+ϵ^2}}.`$
### 4.5 Operator product

In this section, we show that the choice of a Laplace pairing enables us to define a twisted product that reproduces the usual operator product of quantum field theory.

#### 4.5.1 Laplace pairing

The twisted product is defined from the Laplace pairing

$`(\phi (f)|\phi (g))_+`$ $`=`$ $`{\displaystyle dxdyf(x)G_+(xy)g(y)}.`$ (25)
by (8). We denote it by $``$. For example

$`\phi (f)\phi (g)`$ $`=`$ $`\phi (f)\phi (g)+(\phi (f)|\phi (g))_+.`$
On the other hand, Wick’s theorem gives the operator product as the sum of the normal product plus the average value over the vacuum:

$`\phi (f)\phi (g)`$ $`=`$ $`\phi (f)\phi (g)+0|\phi (f)\phi (g)|0.`$
The last term can be written $`0|\phi (f)\phi (g)|0=dxdyf(x)g(y)0|\phi (x)\phi (y)|0`$, where $`0|\phi (x)\phi (y)|0`$ is the Wightman function $`G_+(xy)`$. Thus, equation (25) shows that $`\phi (f)\phi (g)=\phi (f)\phi (g)`$ and the twisted product of two fields is equal to their operator product.

#### 4.5.2 Wick’s theorem

We have shown that the operator product of two field operators can be defined as a twisted product. We must show now that this is still true for the product of any number of field operators. As the relation between operator product and normal product is governed by Wick’s theorem, it is enough to show that Wick’s theorem is satisfied in $`S(V)`$. For a related approach in the fermionic case, see Reference .

Wick’s theorem is very well known, so we recall it only briefly. It states that the operator product of a given number of elements of $`V`$ is equal to the sum over all possible pairs of contractions (see e.g.  p.209,  p.261,  p.85). A contraction $`a^{}b^{}`$ is the difference between the operator product and the normal product. In Wick’s notation  $`a^{}b^{}=ab:ab:`$. This pairing was used by Houriet and Kind even before Wick’s article . The contraction is a scalar. To express it in our notation, we identify the normal product $`:ab:`$ with the symmetric product $`ab`$.

Wick’s theorem is proved recursively from the following identity :

$`:a_1\mathrm{}a_n:b`$ $`=`$ $`:a_1\mathrm{}a_nb:+{\displaystyle \underset{j=1}{\overset{n}{}}}a_j^{}b^{}:a_1\mathrm{}a_{j1}a_{j+1}\mathrm{}a_n:`$ (26)
Thus, we must show that the above identity is valid for the twisted product. In our notation, (defining $`u=a_1\mathrm{}a_n`$) we must prove

$`ub`$ $`=`$ $`ub+{\displaystyle \underset{j=1}{\overset{n}{}}}(a_j|b)a_1\mathrm{}a_{j1}a_{j+1}\mathrm{}a_n.`$ (27)
To show this, we use the definition (8) of the twisted product and equation (1) to find

$`ub`$ $`=`$ $`ub+{\displaystyle }(u{}_{\left(1\right)}{}^{}|b)u{}_{\left(2\right)}{}^{}.`$ (28)
The Laplace pairing $`(u{}_{\left(1\right)}{}^{}|b)`$ is zero if the degree of $`u_{\left(1\right)}`$ is different from 1. In other words, $`u_{\left(1\right)}`$ must be an element of $`V`$. According to the general equation (3) for $`\mathrm{\Delta }u`$, this happens only for the $`(1,n1)`$-shuffles. By definition, a $`(1,n1)`$-shuffle is a permutation $`\sigma `$ of $`(1,\mathrm{},n)`$ such that $`\sigma (2)<\mathrm{}<\sigma (n)`$, and the corresponding terms in the coproduct of $`\mathrm{\Delta }u`$ are

$`{\displaystyle \underset{j=1}{\overset{n}{}}}a_ja_1\mathrm{}a_{j1}a_{j+1}\mathrm{}a_n.`$
Thus, we recover (27) from the Laplace identity (28). Equation (27) is equivalent to Wick’s identity (26) because the symmetric product of equation (27) is the normal product of equation (26), and the Laplace pairing of equation (27) is the same as the contraction of equation (26). Hence, the left-hand sides are identical and the twisted product of $`u`$ and $`b`$ is the operator product of $`u`$ and $`b`$. From the associativity of the operator and twisted products, we deduce that the twisted product of any number of operators is equal to their operator product. Therefore, the twisted product is equal to the operator product on $`S(V)`$.

Wick’s theorem enables us to calculate the operator product of elements of $`V`$. The quantum group approach enables us to express the operator product of elements of $`S(V)`$ as

$`u_1\mathrm{}u_n`$ $`=`$ $`\left({\displaystyle \underset{i=1}{\overset{n1}{}}}{\displaystyle \underset{j=i+1}{\overset{n}{}}}(u_{i}^{}{}_{(j1)}{}^{}|u_{j}^{}{}_{(i)}{}^{})\right)u_{1(n)}\mathrm{}u_{n(n)},`$ (29)
where $`u_{i(j)}`$ is obtained by composing $`n1`$ times the coproduct of $`u_i`$. For instance, for $`n=4`$,

$`(\mathrm{Id}\mathrm{Id}\mathrm{\Delta })(\mathrm{Id}\mathrm{\Delta })\mathrm{\Delta }u`$ $`=`$ $`{\displaystyle }u{}_{\left(1\right)}{}^{}u{}_{\left(2\right)}{}^{}u{}_{\left(3\right)}{}^{}u{}_{\left(4\right)}{}^{}.`$
A simple example of this generalized Wick’s theorem is

$`u_1u_2u_3`$ $`=`$ $`{\displaystyle }(u_1{}_{\left(1\right)}{}^{}|u_2{}_{\left(1\right)}{}^{})(u_1{}_{\left(2\right)}{}^{}|u_3{}_{\left(1\right)}{}^{})(u_2{}_{\left(2\right)}{}^{}|u_3{}_{\left(2\right)}{}^{})u_1{}_{\left(3\right)}{}^{}u_2{}_{\left(3\right)}{}^{}u_3{}_{\left(3\right)}{}^{}.`$
A proof of equation (29) for the general case of $`S(C)`$, where $`C`$ is a cocommutative coalgebra is given in .

### 4.6 Time-ordered product

In this section, we show that the choice of a Laplace pairing enables us to define a twisted product that reproduces the usual time-ordered product of quantum field theory.

We start with the Laplace pairing

$`(\phi (f)|\phi (g))_F`$ $`=`$ $`i{\displaystyle dxdyf(x)G_F(xy)g(y)}.`$ (30)
We denote by $``$ the corresponding twisted product. For example

$`\phi (f)\phi (g)`$ $`=`$ $`\phi (f)\phi (g)+(\phi (f)|\phi (g))_F.`$
In particular, it can be checked that

$`0|\phi (f)\phi (g)|0`$ $`=`$ $`(\phi (f)|\phi (g))_F=i{\displaystyle dxdyf(x)G_F(xy)g(y)}.`$
As in section 4.5.1, we see that the twisted product of two operators is equal to their time-ordered product because $`iG_F(xy)=0|T\left(\phi (x)\phi (y)\right)|0`$ ( p.214). The fact that the time-ordered product of any number of field operators is equal to their twisted product with Laplace pairing (30) follows again from Wick’s theorem and is proved as for the operator product. Notice that $`G_F(x)`$ is a symmetric distribution (i.e. $`G_F(x)=G_F(x)`$), thus the Laplace coupling $`(|)_F`$ is symmetric and the time-ordered product is commutative. It might be useful to stress here that the twisted product is always associative. This implies that the time-ordered product is an associative and commutative product.

The role of the counit as the vacuum expectation value thus enables us to express (smeared) correlation functions of free scalar quantum field theory. For example, the $`n`$-point function smeared with test functions $`f_1,\mathrm{},f_n`$ is given by

$`0|T(\phi (f_1)\phi (f_2)\mathrm{}\phi (f_n))|0`$
$`=\epsilon \left(\phi (f_1)\phi (f_2)\mathrm{}\phi (f_n)\right)`$
$`=t\left(\phi (f_1)\phi (f_2)\mathrm{}\phi (f_n)\right),`$
where $`t`$ is defined from $``$ as in Section 3.6. The time-ordered product is particularly important when we consider interacting quantum fields because it enters the definition of the S-matrix and the interacting Green functions. In a forthcoming publication, it will be shown that quantum groups methods allow for an easy handling of the S-matrix and provide short algebraic proofs of the linked-cluster and coupled-cluster theorems.

## 5 Conclusion

The quantum group approach to quantum field theory provides a second quantization without commutators. To this end the algebra of field operators with normal product is equipped with a Hopf algebra structure. Green functions are encoded in the Laplace pairing. Both operator product and time-ordered product arise as twisted products from Laplace pairings via Hopf algebra cohomology theory. The relationship between normal, operator and time-ordered product is thus completely encoded in the algebraic expressions. In particular, this is also true for Wick’s theorem. Combinatorial structures and proofs in quantum field theory are considerably simplified by casting them in closed algebraic expressions.

On the other hand, the approach advocated here brings second quantization much closer in spirit to deformation quantization. If we think of the field operators with normal product as classical observables (arising from classical field configurations as in the path integral picture) their operator product as quantum observables arises indeed as a twist deformation of the classical commutative product .

Although we have considered here only free fields, the formalism extends naturally to the interacting case . If we consider the exterior algebra $`\mathrm{\Lambda }(V)`$ instead of the symmetric algebra $`S(V)`$ we can carry out the second quantization of fermion fields .

While in this paper the Laplace pairing was considered to be scalar, it is also possible to give it a value in an algebra. This enables us to formally second-quantize associative algebras or to consider matrix-valued states, which should be useful in quantum field calculations involving degenerate vacua. Moreover, the quantum group approach provides powerful algorithms to calculate quantum field theory expressions with correlated vacua, which are used in solid-state physics and quantum chemistry .

We are extremely grateful to Alessandra Frabetti for her constant help and for her many suggestions and clarifications. This paper would have been much worse without her contribution. We are also very grateful to Bertfried Fauser for the detailed e-mails he sent us to explain his view of the connection between the twisted product and Wick’s theorem, and for the comments and corrections he made on the manuscript. We thank Moulay Benameur and Georges Skandalis for very useful discussions and Gudrun Pinter, Philippe Sainctavit, Eric-Olivier Lebigot for their precious comments. R. O. was supported by a Marie Curie fellowship of the European Union. This is IPGP contribution #0000.

## Appendix

In this appendix, we make a short presentation of Hopf algebras.

A Hopf algebra is an algebra $`𝒜`$ equipped with a coassociative coproduct $`\mathrm{\Delta }`$, a counit $`\epsilon `$ and an antipode $`\mathrm{s}`$, such that $`\mathrm{\Delta }`$ and $`\epsilon `$ are algebra homomorphisms. We now introduce these concepts step by step.

First, an algebra is a vector space $`𝒜`$ over $``$ equipped with an associative linear product over $`𝒜`$, denoted $``$ and a unit, denoted $`1`$. A product is linear if for any $`a,b,c𝒜`$: $`a(b+c)=ab+ac`$, $`(a+b)c=ac+bc`$ and $`a(\lambda b)=\lambda (ab)=(\lambda a)b`$. It is *associative* if for any $`a,b,c𝒜`$: $`(ab)c=a(bc)`$. The *unit* is the element of $`𝒜`$ such that, for any $`a𝒜`$, we have $`1a=a1=a`$. A good example of an algebra is the symmetric algebra $`S(V)`$ described in section 2.1.

The more unusual concept in a Hopf algebra is the *coproduct*, which is a linear map from $`𝒜`$ to $`𝒜𝒜`$, denoted by $`\mathrm{\Delta }`$. A coproduct can often be considered as giving all the ways to split an element of $`𝒜`$ into two “parts”. For the example of the symmetric algebra $`S(V)`$, the coproduct of $`x_1\mathrm{}x_n`$ (with all $`x_i`$ in $`V`$) is defined as

$`\mathrm{\Delta }x_1\mathrm{}x_n`$ $`=`$ $`{\displaystyle \underset{I}{}}P(I)P(I^c),`$
where the sum is over all subsets $`I`$ of $`\{x_1,\mathrm{},x_n\}`$, $`I^c=\{x_1,\mathrm{},x_n\}\backslash I`$ and $`P(I)`$ is the symmetric product of the elements of $`I`$. For instance,

$`\mathrm{\Delta }1`$ $`=`$ $`11,`$
$`\mathrm{\Delta }x`$ $`=`$ $`x1+1x,`$
$`\mathrm{\Delta }xy`$ $`=`$ $`xy1+xy+yx+1xy,`$
$`\mathrm{\Delta }xyz`$ $`=`$ $`xyz1+xyz+yxz+zxy`$
$`+xyz+xzy+yzx+1xyz.`$
To recall this ‘splitting’, the action of the coproduct is denoted by $`\mathrm{\Delta }a=a{}_{\left(1\right)}{}^{}a_{\left(2\right)}`$, where $`a_{\left(1\right)}`$ and $`a_{\left(2\right)}`$ are the first and second “parts” of $`a`$. For instance, if $`a=x`$, we have $`a{}_{\left(1\right)}{}^{}=x`$ and $`a{}_{\left(2\right)}{}^{}=1`$ for the first term of $`\mathrm{\Delta }a`$ and $`a{}_{\left(1\right)}{}^{}=1`$ and $`a{}_{\left(2\right)}{}^{}=x`$ for its second term. This is called Sweedler’s notation.

In a Hopf algebra, the coproduct is compatible with the product, in other words $`\mathrm{\Delta }(ab)=(\mathrm{\Delta }a)(\mathrm{\Delta }b)`$. Or, more precisely $`\mathrm{\Delta }(ab)=(a{}_{\left(1\right)}{}^{}b{}_{\left(1\right)}{}^{})(a{}_{\left(2\right)}{}^{}b{}_{\left(2\right)}{}^{})`$. In mathematical terms, we say that the coproduct is an *algebra homomorphism*.

This compatibility is often used to define the coproduct. For instance, we can consider the algebra $`𝒥`$ generated by the angular momentum operators $`J_x`$, $`J_y`$ and $`J_z`$ (i.e. the universal enveloping algebra of $`su_2`$). The product $``$ is the operator product and the coproduct is defined by the action of the angular momentum operators on products of two states $`|\psi _1|\psi _2`$

$`\mathrm{\Delta }J_i`$ $`=`$ $`J_i1+1J_i.`$ (31)
We recognize here the coupling of angular momenta. This gives us a physical meaning of the coproduct: it is a way to go from a one-particle operator to a two-particle operator. For products of operators $`J_{i_1}\mathrm{}J_{i_n}`$ the coproduct is defined recursively by its compatibility with the operator product:

$`\mathrm{\Delta }(J_{i_1}J_{i_2}\mathrm{}J_{i_n})`$ $`=`$ $`\mathrm{\Delta }(J_{i_1})\mathrm{\Delta }(J_{i_2}\mathrm{}J_{i_n}).`$
For example $`\mathrm{\Delta }(J_xJ_y)=J_xJ_y1+J_xJ_y+J_yJ_x+1J_xJ_y.`$ Now it is natural to go from a two-particle operator to a three-particle operator by repeating the action of the coproduct. However, since $`\mathrm{\Delta }a=a{}_{\left(1\right)}{}^{}a_{\left(2\right)}`$ it is not clear on which side the second $`\mathrm{\Delta }`$ should act: on $`a_{\left(1\right)}`$ or on $`a_{\left(2\right)}`$? If $`\mathrm{\Delta }`$ is applied on $`a_{\left(1\right)}`$ we obtain

$`(\mathrm{\Delta }\mathrm{Id})\mathrm{\Delta }a`$ $`=`$ $`{\displaystyle }(\mathrm{\Delta }a{}_{\left(1\right)}{}^{})a{}_{\left(2\right)}{}^{}={\displaystyle }a{}_{\left(1\right)}{}^{}{}_{\left(1\right)}{}^{}a{}_{\left(1\right)}{}^{}{}_{\left(2\right)}{}^{}a{}_{\left(2\right)}{}^{},`$
where we have written $`\mathrm{\Delta }a{}_{\left(1\right)}{}^{}=a{}_{\left(1\right)}{}^{}{}_{\left(1\right)}{}^{}a{}_{\left(1\right)}{}^{}_{\left(2\right)}`$. If $`\mathrm{\Delta }`$ is applied on $`a_{\left(2\right)}`$ we obtain

$`(\mathrm{Id}\mathrm{\Delta })\mathrm{\Delta }a`$ $`=`$ $`{\displaystyle }a{}_{\left(1\right)}{}^{}(\mathrm{\Delta }a{}_{\left(2\right)}{}^{})={\displaystyle }a{}_{\left(1\right)}{}^{}a{}_{\left(2\right)}{}^{}{}_{\left(1\right)}{}^{}a{}_{\left(2\right)}{}^{}{}_{\left(2\right)}{}^{}.`$
A very important property of Hopf algebras is that the result does not depend on which side you apply the coproduct. In other word, for a Hopf algebra we require that the coproduct satisfies $`(\mathrm{\Delta }\mathrm{Id})\mathrm{\Delta }a=(\mathrm{Id}\mathrm{\Delta })\mathrm{\Delta }a`$, i.e.

$`{\displaystyle }a{}_{\left(1\right)}{}^{}{}_{\left(1\right)}{}^{}a{}_{\left(1\right)}{}^{}{}_{\left(2\right)}{}^{}a_{\left(2\right)}`$ $`=`$ $`{\displaystyle }a{}_{\left(1\right)}{}^{}a{}_{\left(2\right)}{}^{}{}_{\left(1\right)}{}^{}a{}_{\left(2\right)}{}^{}{}_{\left(2\right)}{}^{}.`$
This property is called the coassociativity of the coproduct. By applying again the coproduct, we can define the action of the angular momentum operators on many-particle states. The coassociativity ensures that the result does not depend on the order used. If the coproduct is seen from the splitting point of view, coassociativity means that the splitting of an element into three parts does not depend on whether you further split the first or the second part. It can be checked that the coproduct of the symmetric algebra $`S(V)`$ and of the universal enveloping algebra $`𝒥`$ are coassociative.

We still need two ingredients to make a Hopf algebra: a *counit* and an *antipode*. A *counit* is a linear map from $`𝒜`$ to $``$, denoted by $`\epsilon `$, such that $`a{}_{\left(1\right)}{}^{}\epsilon (a{}_{\left(2\right)}{}^{})=\epsilon (a{}_{\left(1\right)}{}^{})a{}_{\left(2\right)}{}^{}=a`$. In a Hopf algebra, the counit $`\epsilon `$ is an algebra homomorphism (i.e. $`\epsilon (ab)=\epsilon (a)\epsilon (b)`$). In most cases, the counit is very simple. For $`S(V)`$ we have $`\epsilon (1)=1`$, $`\epsilon (x_1\mathrm{}x_n)=0`$ for $`n>0`$, for $`𝒥`$ we have $`\epsilon (1)=1`$, $`\epsilon (J_{i_1}\mathrm{}J_{i_n})=0`$ for $`n>0`$. Finally the *antipode* is a linear map from $`𝒜`$ to $`𝒜`$ such that $`a{}_{\left(1\right)}{}^{}\mathrm{s}(a{}_{\left(2\right)}{}^{})=\mathrm{s}(a{}_{\left(1\right)}{}^{})a{}_{\left(2\right)}{}^{}=\epsilon (a)1`$. The antipode is a kind of inverse. It is anti-multiplicative, i.e. $`\mathrm{s}(ab)=\mathrm{s}(b)\mathrm{s}(a)`$. In our examples: for $`S(V)`$ the antipode is defined by $`\mathrm{s}(1)=1`$ and $`\mathrm{s}(x)=x`$, so that $`\mathrm{s}(x_1\mathrm{}x_n)=(1)^nx_1\mathrm{}x_n`$ for $`n>0`$, for $`𝒥`$ the antipode is defined by $`\mathrm{s}(1)=1`$ and $`\mathrm{s}(J_i)=J_i`$, so that $`\mathrm{s}(J_{i_1}\mathrm{}J_{i_n})=(1)^nJ_{i_n}\mathrm{}J_{i_1}`$ for $`n>0`$.

A Hopf algebra is *commutative* if, for any $`a,b𝒜`$: $`ab=ba`$. A Hopf algebra is *cocommutative* if, for any $`a𝒜`$: $`a{}_{\left(1\right)}{}^{}a{}_{\left(2\right)}{}^{}=a{}_{\left(2\right)}{}^{}a_{\left(1\right)}`$, in other words, if $`a`$ can be split into $`a_{\left(1\right)}`$ and $`a_{\left(2\right)}`$, then there is also a splitting of $`a`$ where $`a_{\left(2\right)}`$ is the first part and $`a_{\left(1\right)}`$ is the second part. The reader can check that $`S(V)`$ and $`𝒥`$ are cocommutative Hopf algebras. More generally, the universal enveloping algebra of any Lie algebra is a cocommutative Hopf algebra.

The next concept we shall use is that of a graded Hopf algebra. An algebra is graded if there exist subspaces $`(𝒜_i)_i`$ such that $`𝒜=𝒜_0𝒜_1𝒜_2\mathrm{}`$ and $`𝒜_m𝒜_n𝒜_{m+n}`$ for all $`m,n`$ (thus $`1𝒜_0`$). An element $`a`$ of $`𝒜`$ is said to be *homogeneous* if there is an $`m`$ such that $`a𝒜_m`$. The *degree* of $`a`$ is then $`|a|=m`$. A *graded Hopf algebra* is a Hopf algebra which is graded as an algebra and such that $`\mathrm{\Delta }𝒜_n_{m=0}^n𝒜_m𝒜_{nm}`$ and $`\mathrm{s}(𝒜_n)𝒜_n`$ for all $`n`$. If all elements of $`𝒜_0`$ can be written $`\lambda 1`$, the algebra is said to be connected.

In our two examples, $`S(V)`$ is a connected graded Hopf algebra, where the degree is given by $`|x_1\mathrm{}x_n|=n`$ but $`𝒥`$ is not a (non-trivially) graded algebra because of the commutator identity $`J_xJ_yJ_yJ_x=iJ_z`$.

Finally, we define the concept of a Hopf $``$-algebra ( p.86 and  p.31). A $``$-algebra is an algebra $`𝒜`$ together with a map $``$ from $`𝒜`$ to $`𝒜`$ which is antilinear ($`(a+b)^{}=a^{}+b^{}`$ and $`(\lambda a)^{}=\overline{\lambda }a^{}`$, where $`\overline{\lambda }`$ is the complex conjugate of $`\lambda `$) and obeys $`(a^{})^{}=a`$ and $`(ab)^{}=b^{}a^{}`$ for any $`a`$ and $`b`$ in $`𝒜`$. A Hopf $``$-algebra $`𝒜`$ is a Hopf algebra which is also a $``$-algebra and which satisfies the following compatibility conditions: $`\mathrm{\Delta }(a^{})=(\mathrm{\Delta }a)^{}`$ (where we define $`(ab)^{}=a^{}b^{}`$), $`\epsilon (a^{})=\overline{\epsilon (a)}`$ and $`S(S(a)^{})^{}=a`$ for any $`a𝒜`$. For more information on Hopf algebras and quantum groups, see Refs..

## References


text:
# First-principles theoretical evaluation of crystalline zirconia and hafnia as gate oxides for Si microelectronics

## Bulk and Si-epitaxial structure –

Bulk hafnia and zirconia were studied in the fluorite, monoclinic, and Si-epitaxial structures. The lattice parameters for ZrO2 are $`a`$=5.10 Å for fluorite, and ($`a`$,$`b`$,$`c`$)=(5.186,5.255,5.351) Å, off-normal angle $`\theta `$=8.83 for monoclinic. For HfO2, $`a`$=5.06 Å for fluorite, and ($`a`$,$`b`$,$`c`$)=(5.108,5.175,5.280) Å, off-normal angle $`\theta `$=8.80 for monoclinic. The latter phase is favored over fluorite by 0.115 eV/formula unit for ZrO2 and by 0.248 eV/formula unit for HfO2. The results agree with experiment and with recent calculations vand-z ; gonze ; vand-h . The formation enthalpies $`\mathrm{\Delta }\mathrm{H}_{\mathrm{ox}}`$ are –11.52 eV and –10.74 for hafnia and zirconia respectively (close to experiment, as usual using GGA) compared to –8.30 eV for silica: therefore both oxides are stable in contact with Si with respect to the decomposition into silica and metal. The same holds for the epitaxial phase discussed next, whose excess energy is only about 0.2 eV/formula above the monoclinic.

The tetragonal Si-epitaxial crystalline phase of each oxide was obtained imposing the in-plane lattice constant of Si, and adjusting the axial ratio and internal coordinates in the 12-atom conventional cells. The axial ratios $`c`$/$`a_{\mathrm{Si}}`$ are 0.92 for ZrO2 and 0.90 for HfO2. We verified by variable-cell damped dynamics vasp  that this tetragonal bulk is stable against monoclinic distortions. The Si-epitaxial configuration, depicted in Fig. 1 for ZrO2, may be viewed as a $`z`$-stacking of cation-anion bilayers alternatingly oriented at 90 to each other, in which a) metal cations are disposed in dimerized (110)-like rows (cation-cation distances within the rows 3.4 and 4.2 Å compared to 3.86 Å ideally), and b) oxygens quadruplets, originally square in fluorite, elongate to rhomboids along the (110) rows bending slightly sideways. The cation (anion) coordination decreases from 8 to 6 (from 4 to 3), in partial analogy to the monoclinic structure vand-z .

The elastic energy $`E_{\mathrm{elastic}}^{\mathrm{epi}}`$ of the Si-epi distorted bulk is 0.23 eV/formula or 5.87 meV/Å3 for ZrO2, and 0.16 eV/formula or 4.37 meV/Å3 for HfO2 with respect to monoclinic bulk (i.e. both are slightly favored energetically over fluorite, whose occurrence is anyway barred by symmetry). While substantial, these energies are comparable to those of order $``$4 meV/Å3 involved (for much smaller strains) in nitride semiconductor epitaxy noi-sl . As we now discuss, the knowledge of the volume-specific epitaxial strain energy enables us to extract an area-specific interface energy, as well as to estimate the critical pseudomorphic growth thickness.

## Interface energetics and offsets –

Assuming a $`c`$(2$`\times `$2) basal section, we investigated for both materials several local structures and terminations of oxide/Si (001) interfaces, e.g. Si/O, Si/metal, Si/metal-bilayer, mixed Si-metal layer/O, mixed Si-metal layer/O with 50% vacancies. The starting configuration of the oxide portion of the interface superlattices is assembled using the optimized Si-epi structure. The supercell length and atomic positions are then reoptimized: the axial ratio remains unchanged, and relaxations occur only in the first two interface-neigboring layers. The interface energy can be expressed as the difference of the energies $`E_{\mathrm{SL}}`$ of the interface cell, and $`E_{\mathrm{bulk}}`$ of the corresponding bulk components, as

$`E_{\mathrm{form}}`$ $`=`$ $`{\displaystyle \frac{1}{2A}}[E_{\mathrm{SL}}E_{\mathrm{bulk}}]={\displaystyle \frac{1}{2A}}[(2A\delta +n_{\mathrm{Si}}V_{\mathrm{Si}}E_{\mathrm{Si}}+`$
$`+`$ $`n_{\mathrm{ox}}V_{\mathrm{ox}}E_{\mathrm{ox}})(n_{\mathrm{Si}}V_{\mathrm{Si}}E_{\mathrm{Si}}+n_{\mathrm{ox}}V_{\mathrm{ox}}^{^{}}E_{\mathrm{ox}}^{^{}})]=\delta `$
with $`n`$ the number of bulk units, $`V`$, $`V^{}`$ and $`E`$, $`E^{}`$ the corresponding volumes and energies per unit volume, $`A`$ the basal superlattice area. The formation energy per unit area, $`\delta `$, can be extracted unambiguously if the oxide bulk energy is calculated in the same strain state as in the superlattice (Si remains unstrained), as in that case all volume-dependent terms drop off. Any other choice of the bulk energies inserts a volume dependence in the interface energy noi-sl .

The interface cell may be stoichiometric, metal- or oxygen-deficient depending on its local structure. Its formation energy will therefore depend on growth conditions, metal-rich ones favoring oxygen deficit, and O-rich favoring oxygen excess. Theoretically, this is described by fixing the chemical potentials of the constituents. Here, only one potential – e.g. oxygen’s – is independent: $`\mu _\mathrm{O}=\mu _{\mathrm{O}_2}/2`$ means O-rich conditions, and $`\mu _\mathrm{O}=\mu _{\mathrm{O}_2}/2+\mathrm{\Delta }\mathrm{H}_{\mathrm{ox}}/2`$ metal-rich ones.

The formation energies of the various interfaces are listed in Table 1. The standard Si-O interface is favored in O-rich growth conditions. In metal-rich conditions, the preferred structure is the mixed Si-metal to 50 % vacant oxygen layer interface depicted in Fig. 2, which remarkably is the same as was recently obtained surfdyn  in all-electron ab-initio molecular dynamics simulations of metal deposition on, and oxidation of, Si (001). Notably, the two favored interfaces have large negative formation energies (referred, we remind, to the pre-strained bulk). This energetic gain in interface formation will be counterbalanced by the excess energy of the film’s upper surface, and by the build-up of epitaxial elastic energy in the growing layer. An estimate of the critical thickness $`t_c`$ for pseudomorphic growth over an area $`A`$ then results from

$$AE_{\mathrm{form}}+At_cE_{\mathrm{elastic}}^{\mathrm{epi}}+AE_{\mathrm{surf}}=0,$$

using which we predict that crystalline zirconia and hafnia thin films should grow pseudomorphically on Si (001): indeed, using our calculated values for, e.g., zirconia, and the GGA surface-energy estimate for the tetragonal phase $`E_{\mathrm{surf}}`$ 0.05 eV/Å2 carter , we obtain $`t_c`$18 Å and 27 Å for metal- and oxygen-rich conditions respectively. The poly-Si gate, forming a Si/oxide interface in the place of a free oxide surface, should further stabilize the structure.

The interface band offsets are evaluated for each interface using the standard ’bulk-plus-lineup’ procedure bald , expressing the valence offset (VBO) as the sum of the interface potential lineup and the valence-band-top differences of the separately-considered bulks. The conduction band offsets, hence the electron injection barriers, is estimated as CBO = E$`{}_{}{}^{\mathrm{oxide}}{}_{\mathrm{gap}}{}^{}`$ – E$`{}_{}{}^{\mathrm{Si}}{}_{\mathrm{gap}}{}^{}`$ – VBO. The gap of Si is taken to be 1.1 eV; for both oxides, we use our GGA gaps corrected with the GW data of Ref. kralik  for ZrO2, namely 5.9 eV and 5.7 eV for zirconia and hafnia respectively. These values are close to experiment for hafnia, and near the bottom of the (large) experimental range for zirconia. We neglect spin-orbit corrections, which should be well below $`\pm `$0.1 eV as the valence states are oxygen-derived. We do include, instead, the quasiparticle corrections to the bulk valence-band edges at the GW level: this is essential since these corrections are of order $``$1 eV in oxides compared to typical $``$0.1 eV in semiconductors. We apply to the VBOs an overall correction of –1.08 eV, resulting from the –0.15 eV correction zhu13  for Si and the –1.23 eV correction kralik  for ZrO2. Using the latter for both oxides introduces some uncertainty in the HfO2 results, but unfortunately no GW data are currently available for hafnia.

In Table 1 we report the predicted VBOs and CBOs. Qualitatively, VBOs cluster around 4 eV, with appreciable structure dependence, and CBOs are in the range 0 to 1 eV. Interestingly, for zirconia the energy-wise most favorable structures have some of the largest conduction offsets. The high-end CBOs, $``$ 1 eV, are smaller than, but comparable to, the 1.4-1.5 eV estimates by Robertson robertson , who used a simple charge-neutrality-level model at the empirical tight-binding model.

## Dielectric constants –

The lattice contribution to the dielectric tensor has been calculated for both oxides in the fluorite, monoclinic, and Si-epitaxial structures. We used a standard formalism to evaluate the zero-frequency dielectric constant vand-z  via the frequencies of zone-center IR-active modes and the transverse dynamical charges. The vibrational modes are calculated diagonalizing the zone-center dynamical matrix $`F_i^\alpha /u_j^\beta `$, obtained differentiating by centered finite-differences (with displacements of 0.1 Å) the Hellmann-Feynman force component $`\alpha `$ on atom $`i`$ with respect to the displacement of atom $`j`$ along direction $`\beta `$. The dynamical charges are likewise obtained by finite-difference differentiation of the Berry-phase berry  polarization with respect to atomic displacements (of typically 0.05 Å).

Since the epi-oxides were optimized without constraints, they have no symmetry of practical use. The calculation of the full dynamical charge tensor for all atoms in the complex epitaxial (as well as the monoclinic) structure is thus rather demanding, and currently in progress. In Table 2 we give estimates of the diagonal elements of the lattice dielectric tensor obtained using the dynamical charge tensor of the fluorite phase, which is diagonal and isotropic, and calculated to be $`Z_{\mathrm{Hf}}^{}`$=5.20 and $`Z_\mathrm{O}^{}`$=–2.60 for HfO2, $`Z_{\mathrm{Zr}}^{}`$=5.50 and $`Z_\mathrm{O}^{}`$=–2.75 for ZrO2. Of course, smaller dynamical charges such as found in monoclinic phases vand-z ; vand-h  will decrease the dielectric constant, especially the $`zz`$ component. Using the monoclinic cation charge tensors of Refs. vand-z ; vand-h  and imposing the Friedel sum rule to obtain an average anion charge tensor, we estimated $`\epsilon _{zz}`$ to be 9.9 and 11.9 in monoclinic HfO2 and ZrO2 respectively, in fair agreement with previous results. Along with our fluorite values, also in good agreement with previous calculations, this gives us confidence on the reliability of our procedure.

With reference to Table 2, for hafnia we find a reduction in dielectric constant compared to fluorite both in the Si-epi and monoclinic phases, though the latter is rather more dramatic, with a more than twofold decrease, in agreement with previous calculations vand-h . For zirconia, we also find a similar, approximately twofold reduction of the monoclinic dielectric tensor compared to fluorite; notably, though, a drastic enhancement is found in the Si-epitaxial phase. This results from the large IR intensity of modes at about 90 cm-1 to 140 cm-1, as can be seen in Fig.3, which reports the mode dielectric constants vand-z  for both materials in the Si-epi phase. The two lower-energy modes for zirconia (dashed lines) contribute mostly to the $`yy`$ component, the third to the $`zz`$ component. The pronounced softness of Si-epi zirconia is presumably due to the backfolding of zone-border ($`X`$-point) modes.

We carefully checked against artifacts by accurately reoptimizing structures and repeating phonon calculations for different displacements. We are confident in our procedure also in view of the results for the other phases. The single zone-center IR-active mode of fluorite is $`\omega `$=230 cm-1 for HfO2 and $`\omega `$=258 cm-1 for ZrO2; for the latter this agrees with recent predictions vand-z ; gonze , for the former the frequency is 20% lower than in Ref. vand-h . We checked that the same results are obtained (within 0.5% for the lattice constant and 2% for the frequency) with the all-electron PAW method with valence semicore vasp ; paw . The details of the vibrational spectrum of the epi and monoclinic phases will be reported elsewhere, but we note in passing that the results for the monoclinic are close to previous reports vand-h .

In conclusion, the picture of zirconia and hafnia as Si-gate oxides as it emerges from this work is rather encouraging, certainly so from the dielectric and epitaxy-energetic standpoints. The results on the electron injection barriers are partly disappointing, as the electron injection barrier is much smaller that at silica/Si interfaces. While insufficient for hot electrons, the barrier should be still acceptable for standard two-dimensional inversion layers, whose energy levels are at about 100 meV above the interface triangular-well bottom andofowlerstern .

We thank P. Blöchl and C. Först for communicating their surface results for Zr-O coadsorption on Si (001) prior to publication. We are grateful to A. Pasquarello and P. Pavone for helpful suggestions. This work was supported in part by the European Union (INVEST project), and by the Parallel Supercomputing Initiative of Istituto Nazionale per la Fisica della Materia.