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# Non Standard Metric Products

## 1 Introduction

Given a finite number $`(X_i,d_i)`$, $`i=1,\mathrm{},n`$, of metric spaces there are different possibilities to define a metric $`d`$ on the product $`\mathrm{\Pi }_{i=1}^nX_i`$. The standard choice is of course the Euclidean product metric

$$d((x_1,\mathrm{},x_n),(y_1,\mathrm{},y_n))=\left(\underset{i=1}{\overset{n}{}}d_i^2(x_i,y_i)\right)^{\frac{1}{2}}.$$

A generalization of this construction is given by warped products (\[AB\],\[C\]), which have been proven to be useful for the construction of Hadamard spaces. In this paper we consider another generalization, namely the following class of product metrics:
Let $`(X_i,d_i)`$, $`i=1,\mathrm{},n`$, be metric spaces and denote the product set by $`X=\mathrm{\Pi }_{i=1}^nX_i`$. It is natural to define a metric product $`d`$ on $`X`$ of the form $`d=d_\mathrm{\Phi }`$,

$$d_\mathrm{\Phi }((x_1,\mathrm{},x_n),(y_1,\mathrm{},y_n))=\mathrm{\Phi }(d_1(x_1,y_1),\mathrm{},d_n(x_n,y_n)),$$

where $`\mathrm{\Phi }:Q^n[0,\mathrm{})`$ is a function defined on the quadrant $`Q^n=[0,\mathrm{})^n`$.
Note that for Banach spaces a class of product spaces of this type appears in \[Cl\].

The function $`\mathrm{\Phi }`$ has to satisfy certain natural conditions ((A) and (B) in Lemma 1) in order that $`d_\mathrm{\Phi }`$ is a metric. These conditions still allow strange metrics on the product (even the trivial product when $`n=1`$). In particular, $`\mathrm{\Phi }`$ does not have to be continuous.

However, once we require for example that $`\mathrm{\Phi }:Q^n[0,\mathrm{})`$ yields an inner metric space $`(X,d_\mathrm{\Phi })`$ for all possible choices of inner metric spaces $`(X_i,d_i)`$, the conditions on $`\mathrm{\Phi }`$ become very rigid. In fact, those conditions imply that $`\mathrm{\Phi }`$ now has to be continuous.
In order to state the corresponding theorem we consider the function

$$\mathrm{\Psi }:^n[0,\mathrm{}),\mathrm{\Psi }\left(\underset{i=1}{\overset{n}{}}x_ie_i\right):=\mathrm{\Phi }\left(\underset{i=1}{\overset{n}{}}|x_i|e_i\right)$$

and say that $`\mathrm{\Phi }`$ is induced by a norm if and only if the function $`\mathrm{\Psi }`$ is a norm.

We say that $`\mathrm{\Phi }`$ preserves length spaces if the product of length spaces, endowed with the metric $`d_\mathrm{\Phi }`$, again is a length space (and correspondingly for other types of metric spaces).

###### Theorem 1

Let $`\mathrm{\Phi }:Q^n[0,\mathrm{})`$ be a function satisfying conditions (A) and (B) of Lemma 1. Then $`\mathrm{\Phi }`$ preserves

length spaces,

geodesic spaces,

uniquely geodesic spaces,

metric spaces of non-positive Busemann curvature,

metric spaces of curvature bounded from above (or below),

if and only if

$`\mathrm{\Phi }`$ is induced by a norm.

$`\mathrm{\Phi }`$ is induced by a norm with strictly convex norm ball.

$`\mathrm{\Phi }`$ is induced by a scalar product.

In Section 3 we consider the behaviour of the Minkowski rank under non standard metric products. The Minkowski rank, $`rank_M(X,d)`$, of a metric space $`(X,d)`$ is the supremum of the dimensions of normed vector spaces isometrically embedded into $`X`$. We generalize results of \[FS\] to those metric products $`(X,d_\mathrm{\Phi })`$ where $`\mathrm{\Phi }`$ is induced by a norm with strictly convex unit ball:

###### Theorem 2

Let $`\mathrm{\Phi }:Q^n[0,\mathrm{})`$ be a function such that $`\mathrm{\Psi }:^n[0,\mathrm{})`$, defined as above, is a norm with a strictly convex norm ball. Let $`(X_i,d_i)`$, $`i=1,\mathrm{},n`$, be metric spaces and $`X=\mathrm{\Pi }_{i=1}^nX_i`$. Then

$$rank_M(X,d_\mathrm{\Phi })=\underset{i=1}{\overset{n}{}}rank_M(X_i,d_i).$$

This shows one advantage of the Minkowski rank over the Euclidean rank, since the latter one is not additive, even with respect to the standard product (\[FS\]).

A geodesic metric space $`(X,d)`$ is called convex, if for every pair $`c_1:[a_1,b_1]X`$ and $`c_2:[a_2,b_2]X`$ of constant speed geodesics the function $`d(c_1,c_2):[a_1,b_1]\times :[a_2,b_2]`$ is convex.
Kleiner (\[Kl\],Theorem D) proved that for locally compact, convex, geodesic metric space $`(X,d)`$ with cocompactly acting isometry group the Minkowski rank coincides with a number of other invariants, one of which is the quasi-Euclidean rank. The quasi-Euclidean rank, $`rank_{qE}(X,d)`$, is defined as

$$sup\{k|\text{there is a quasi-isometric embedding}f:𝔼^kX\}.$$

As a corollary of our results, we show that these invariants are additive under certain products. In particular we obtain the

###### Corollary 1

Let $`\mathrm{\Phi }`$ be as in Theorem 2 and $`(X_i,d_i)`$, $`i=1,\mathrm{},n`$, be locally compact convex metric spaces with cocompactly acting isometry group. Then for the quasi-Euclidean rank, $`rank_{qE}`$, one has

$$rank_{qE}(X,d_\mathrm{\Phi })=\underset{i=1}{\overset{n}{}}rank_{qE}(X_i,d_i).$$

Acknowledgement: It is a pleasure to thank Janko Latschev for useful discussions.

## 2 Non Standard Metric Products

On $`Q^n`$ we define a partial ordering $``$ in the following way: if $`q^1=(q_1^1,\mathrm{},q_n^1)`$ and $`q^2=(q_1^2,\mathrm{},q_n^2)`$ then

$$q^1q^2:q_i^1q_i^2i\{1,2,\mathrm{},n\}.$$

Let $`\mathrm{\Phi }:Q^n[0,\mathrm{})`$ be a function and consider the function $`d_\mathrm{\Phi }:X\times X[0,\mathrm{})`$,

$$d_\mathrm{\Phi }((x_1,\mathrm{},x_n),(y_1,\mathrm{},y_n))=\mathrm{\Phi }(d_1(x_1,y_1),\mathrm{},d_n(x_n,y_n)).$$

In order that $`d_\mathrm{\Phi }`$ will be a metric, we clearly have to assume

$`\mathrm{\Phi }(q)\mathrm{\hspace{0.33em}0}qQ`$ and $`\mathrm{\Phi }(q)=\mathrm{\hspace{0.33em}0}q=0`$.

The symmetry of $`d_\mathrm{\Phi }`$ is obvious. We now translate the triangle inequality for $`d_\mathrm{\Phi }`$ into a condition on $`\mathrm{\Phi }`$.
Let $`x=(x_1,\mathrm{},x_n)`$, $`y=(y_1,\mathrm{},y_n)`$, $`z=(z_1,\mathrm{},z_n)X`$ and consider the “distance vectors”

$`q^1`$ $`:=`$ $`(d_1(x_1,z_1),\mathrm{},d_n(x_n,z_n)),`$
$`q^2`$ $`:=`$ $`(d_1(x_1,y_1),\mathrm{},d_n(x_n,y_n))\text{and}`$
$`q^3`$ $`:=`$ $`(d_1(y_1,z_1),\mathrm{},d_n(y_n,z_n))`$
in $`Q^n`$. Since for every $`i\{1,\mathrm{},n\}`$, $`x_i,y_i,z_i`$ are points in $`X_i`$ we see that $`q^jq^k+q^l`$ for every permutation $`\{j,k,l\}`$ of $`\{1,2,3\}`$.
Now $`d_\mathrm{\Phi }`$ satisfies the triangle inequality if $`\mathrm{\Phi }`$ satisfies

for all points $`q^1,q^2,q^3Q^n`$ with $`q^jq^k+q^l`$ we have

$$\mathrm{\Phi }(q^j)\mathrm{\Phi }(q^k)+\mathrm{\Phi }(q^l).$$

Remark:

Note that for $`q^1,q^2,q^3`$ one can always take a triple of the form $`p,q,p+q`$, hence (B) implies in particular $`\mathrm{\Phi }(p+q)\mathrm{\Phi }(p)+\mathrm{\Phi }(q)`$, which will be called the sub-additivity of $`\mathrm{\Phi }`$ in the following.

The condition (B) can be applied for the triple $`p,q,q`$ in the case that $`p2q`$. Then $`\mathrm{\Phi }(p)2\mathrm{\Phi }(q)`$.

It is now easy to prove the following result

###### Lemma 1

Let $`\mathrm{\Phi }:Q^n[0,\mathrm{})`$ be a function. Then $`d_\mathrm{\Phi }`$ is a metric on $`X`$ for all possible choices of metric spaces $`(X_i,d_i)`$, $`i=1,\mathrm{},n`$, if and only if $`\mathrm{\Phi }`$ satisfies (A) and (B).

This Lemma still allows strange metrics on a product (even the trivial product $`n=1`$). Let for example $`\mathrm{\Phi }:Q^n[0,\mathrm{})`$ be an arbitrary function with $`\mathrm{\Phi }(0)=0`$ and $`\mathrm{\Phi }(q)\{1,2\}`$, $`qQ^n\{0\}`$. Then $`d_\mathrm{\Phi }`$ is a metric.

If we, however, require for example that the product metric space $`X`$ is always an inner metric space in the case the $`X_i`$ are, the conditions on $`\mathrm{\Phi }`$ are very rigid.
For the convenience of the reader we recall the notion of an inner metric space. Let $`(X,d)`$ be a metric space. For a continuous path $`c:[0,1]X`$ one defines as usual the length

$$L(c):=sup\left\{\underset{j=1}{\overset{k}{}}d(c(t_{j1}),c(t_j))\right\},$$
(1)
where the $`sup`$ is taken over all subdivisions

$$0=t_0t_1\mathrm{}t_k=\mathrm{\hspace{0.33em}1}\text{of}[0,1].$$

$`(X,d)`$ is called an inner metric space if for all $`x,yX`$, $`d(x,y)=infL(c)`$, where the $`inf`$ is taken over all paths from $`x`$ to $`y`$. The curve $`c`$ is called rectifiable if L(c) is finite.

Spaces of curvature bounded from above (resp. below) are defined via comparison triangles in appropriate space forms of constant curvature. We refer the reader to \[BH\] and \[BGP\] for details. A space of non-positive Busemann curvature is a geodesic space such that the metric is locally convex (\[BH\]). If the metric is even globally convex, the geodesic space is called convex. For instance each metric space of curvature $`0`$ has non-positive Busemann curvature and each geodesic CAT($`0`$)-space is convex (but not vice-verse).

We further need the following two Lemmata:

###### Lemma 2

For $`\mathrm{\Phi }:Q^n[0,\mathrm{})`$ the function $`\mathrm{\Psi }:^n[0,\mathrm{})`$ defined via

$$\mathrm{\Psi }\left(\underset{i=1}{\overset{n}{}}x_ie_i\right):=\mathrm{\Phi }\left(\underset{i=1}{\overset{n}{}}|x_i|e_i\right)$$

is a norm on $`^n`$ if and only if $`\mathrm{\Phi }`$ satisfies the following conditions:

$`\mathrm{\Phi }(q)0`$ $`qQ^n`$ and $`\mathrm{\Phi }(q)=0q=0`$,

$`\mathrm{\Phi }`$ is monoton, i.e. $`qp\mathrm{\Phi }(q)\mathrm{\Phi }(p)`$ $`p,qQ^n`$,

$`\mathrm{\Phi }(p+q)\mathrm{\Phi }(p)+\mathrm{\Phi }(q)`$,

$`\mathrm{\Phi }(\lambda q)=\lambda \mathrm{\Phi }(q)`$ $`pQ^n,\lambda 0`$.

Proof of Lemma 2:
$``$
Let $`\mathrm{\Phi }`$ satisfy $`(1)(4)`$. Then $`\mathrm{\Psi }0`$, $`\mathrm{\Psi }(x)=0x=0`$ and $`\mathrm{\Psi }(\lambda x)=|\lambda |\mathrm{\Psi }(x)`$ directly follow from the definition of $`\mathrm{\Psi }`$. In order to verify the subadditivity, note that for $`x=(x_1,\mathrm{},x_n)`$ and $`y=(y_1,\mathrm{},y_n)`$

$`\mathrm{\Psi }(x+y)`$ $`=`$ $`\mathrm{\Phi }\left({\displaystyle \underset{i=1}{\overset{n}{}}}|x_i+y_i|e_i\right)`$
$`\stackrel{(2)}{}`$ $`\mathrm{\Phi }\left({\displaystyle \underset{i=1}{\overset{n}{}}}(|x_i|+|y_i|)e_i\right)`$
$`\stackrel{(3)}{}`$ $`\mathrm{\Phi }\left({\displaystyle \underset{i=1}{\overset{n}{}}}|x_i|e_i\right)+\mathrm{\Phi }\left({\displaystyle \underset{i=1}{\overset{n}{}}}|y_i|e_i\right)`$
$`=`$ $`\mathrm{\Psi }(x)+\mathrm{\Psi }(y).`$
$``$
Assume now that $`\mathrm{\Psi }`$ is a norm. Then $`\mathrm{\Phi }`$ clearly satisfies $`(1),(3),(4)`$. To prove (2) it is enough to show that $`\mathrm{\Phi }(p+\lambda e_i)\mathrm{\Phi }(p)`$ for any unit vector $`e_i`$ and $`\lambda 0`$. Assume that $`\mathrm{\Phi }(p+\lambda e_i)<\mathrm{\Phi }(p)`$. Write $`p=(p_1,\mathrm{},p_n)Q^n`$, let $`q=(p_1,\mathrm{},p_{i1},p_i\lambda ,p_{i+1},\mathrm{},p_n)^n`$. Then $`\mathrm{\Psi }(q)=\mathrm{\Psi }(p+\lambda e_i)<\mathrm{\Psi }(p)`$ but $`p`$ is on the segment between $`q`$ and $`p+\lambda e_i`$. This contradicts the subadditivity of $`\mathrm{\Psi }`$.

q.e.d.

###### Lemma 3

Let $`\mathrm{\Phi }:Q^n[0,\mathrm{})`$ satisfy $`(1)(4)`$ as in Lemma 2. Then $`\mathrm{\Psi }`$ as in Lemma 2 is induced by a scalar product $`g_\mathrm{\Psi }`$ on $`^n`$ if and only if $`\mathrm{\Phi }`$ satisfies the property

$$(5)\mathrm{\Phi }^2\left(\underset{i=1}{\overset{n}{}}\lambda _ie_i\right)=\underset{i=1}{\overset{n}{}}\mathrm{\Phi }^2(\lambda _ie_i)\lambda _i>0.$$

In this case the set $`\{e_1,\mathrm{},e_n\}`$ is an orthogonal system of $`g_\mathrm{\Psi }`$.

Proof of Lemma 3:
From Lemma 2 we know that $`\mathrm{\Psi }`$ is a norm if and only if conditions $`(1)(4)`$ hold. Now we show that $`\mathrm{\Psi }`$ satisfies the parallelogram equation if and only if condition $`(5)`$ also holds:
$``$
Suppose that $`\mathrm{\Phi }`$ satisfies condition $`(5)`$. Then for $`x=(x_1,\mathrm{},x_n)`$ and $`y=(y_1,\mathrm{},y_n)`$ the parallelogram equation is equivalent to

$$\underset{i=1}{\overset{n}{}}\left[|x_i+y_i|^2+|x_iy_i|^2\mathrm{\hspace{0.33em}2}\left[|x_i|^2+|y_i|^2\right]\right]\mathrm{\Phi }^2(e_i)=\mathrm{\hspace{0.33em}0},$$

which holds trivially.
$``$
Now suppose that the parallelogram equation holds. For $`x=(x_1,\mathrm{},x_{n1},0)`$ and $`y=(0,\mathrm{},0,y_n)`$ it takes the form

$$\mathrm{\Phi }^2\left(\underset{i=1}{\overset{n1}{}}|x_i|e_i+|y_n|e_n\right)=\mathrm{\Phi }^2\left(\underset{i=1}{\overset{n1}{}}|x_i|e_i\right)+\mathrm{\Phi }^2\left(|y_n|e_n\right).$$

The same computation for $`x=(x_1,\mathrm{},x_{n2},0,0)`$, $`y=(0,\mathrm{},0,y_{n1},0)`$ and so on finally yields condition $`(5)`$.

q.e.d.

From Lemmata 2 and 3 we easily conclude the following propositions:

###### Proposition 1

Let $`(V_i,||||_i)`$, $`i=1,\mathrm{},k`$ be normed vector spaces and $`\mathrm{\Phi }:Q^n[0,\mathrm{})`$ be a function. Define the function $`||||_\mathrm{\Phi }:V=V_1\times \mathrm{}\times V_k[0,\mathrm{})`$ through

$$(v_1,\mathrm{},v_k)_\mathrm{\Phi }:=\mathrm{\Phi }\left(\underset{i=1}{\overset{k}{}}v_i_ie_i\right).$$

Then $`(V,||||_\mathrm{\Phi })`$ is a normed vector space for all possible choices of normed vector spaces $`(V_i,||||_i)`$ if and only if $`\mathrm{\Psi }`$ as defined in Lemma 2 is a norm.

and

###### Proposition 2

Let $`(V_i,||||_i)`$, $`i=1,\mathrm{},k`$, be normed vector spaces the norms of which are induced by scalar products $`<,>_i`$ on $`V_i`$ and $`\mathrm{\Phi }:Q^n[0,\mathrm{})`$ be a function.
Then the norm $`||||_\mathrm{\Phi }`$ on $`V=V_1\times \mathrm{}\times V_k`$ as in Proposition 1 is induced by a scalar product $`<,>_\mathrm{\Phi }`$ for all choices of vector spaces $`V_i`$ with scalar products $`<,>_i`$, if and only if the norm $`\mathrm{\Psi }`$ as defined in Lemma 2 is induced by a scalar product $`g_\mathrm{\Psi }`$ on $`^n`$.
Thus for two vectors $`v=(v_1,\mathrm{},v_k),w=(w_1,\mathrm{}w_k)v`$ one always has

$$<v,w>_\mathrm{\Phi }=\underset{i=1}{\overset{k}{}}\mathrm{\Phi }^2(e_i)<v_i,w_i>,$$

which is the usual Euclidean product up to a scale of the scalar products on the factors.

Note that the degree to that $`\{e_1,\mathrm{},e_n\}`$ fails to be an orthonormal basis of $`g_\mathrm{\Psi }`$ is the degree to that $`<,>_\mathrm{\Phi }`$ differs from the standard scalar product of Euclidean products.
Outline of the proofs of Propositions 1 and 2:
The “if parts” are obvious consequences of the Lemmata 2 and 3. For the only if part one considers special settings in which all of the factors are the reals with the standard norm (scalar product, respectively). While conditions $`(1)`$ and $`(4)`$ from Lemma 2 hold trivially, the conditions $`(2)`$ and $`(3)`$ now easily follow by simple constructions in $``$. Finally, for Theorem 2, condition $`(5)`$ follows just as in Lemma 3.

We are now able to give the

Proof of Theorem 1:
$``$” For the “only if” part we will restrict our attention to appropriately chosen factors $`(X_i,d_i)`$. Of course we do so by assuming that all the factors are the reals with the standard metric: $`(X_i,d_i)=(,d_e)`$, $`i=1,\mathrm{},k`$.

Similar as in Lemma 1 we see that $`\mathrm{\Phi }`$ satisfies $`(A)=(1)`$ and $`(B)`$ which implies the subadditivity of $`\mathrm{\Phi }`$.

We first show that in all the cases i) - v) $`\mathrm{\Phi }`$ must be induced by a norm. To start with, let us show that $`\mathrm{\Phi }`$ has to be continous. Suppose it is not. By subadditivity, one easily gets that the restriction of $`\mathrm{\Phi }`$ to one of the coordinate lines (say the first one) is discontinous at $`0`$. Then any two points with different projections on $`X_1`$ can not be joined by a continous curve in the product space, which therefore can not be a length space.

That $`\mathrm{\Phi }`$ is induced by a norm now follows immediately from Theorem 6 in \[Be\], which implies that any homogeneous length metric on $`^n`$ that induces the same topology as the standard metric must come from a norm.

$`v)`$ now follows from the fact that a normed vector space has a lower or upper curvature bound if and only if it is Euclidean. Thus, due to Proposition 2, $`\mathrm{\Phi }`$ must be induced by a scalar product.

In order to complete the proof in the cases iii) and iv) it suffices to remark that if $`\mathrm{\Phi }`$ does not admit a strictly convex unit ball, then the product space is generally not uniquely geodesic. This can be seen for instance in the case $`(^n,\mathrm{\Psi })`$.

$``$ ” Let now $`\mathrm{\Phi }`$ be induced by a norm. Note that from Lemma 2 it follows immediately that $`\mathrm{\Phi }`$ satisfies the conditions $`(1)(4)`$ of Lemma 2. In order to show that for any choices of inner metric (geodesic) spaces $`X_1,\mathrm{},X_k`$ the product $`(X,d_\mathrm{\Phi })`$ is an inner metric (geodesic) space we prove the following

###### Lemma 4

Let $`(X_i,d_i)`$ be metric spaces and $`c_i:[0,1]X_i`$ be continuous curves parameterized by arclength connecting $`p_iX_i`$ with $`q_iX_i`$, $`i=1,\mathrm{},k`$. Denote by $`l_i`$ the $`(X_i,d_i)`$-length of $`c_i`$ and suppose that $`\mathrm{\Phi }`$ satisfies conditions $`(1)(4)`$. Then the $`(X,d_\mathrm{\Phi })`$-length of the product curve $`c=(c_1,\mathrm{},c_k):[0,1]X`$ is $`L(c)=\mathrm{\Phi }(l_1,\mathrm{},l_k)`$.
Furthermore $`c`$ is also parameterized by arclength.

Proof of Lemma 4:
Note that the $`(X_i,d_i)`$-length $`L_{c_i}`$ of $`c_i`$ is given through

$$l_i=L(c_i)=\underset{N\mathrm{}}{lim}\underset{j=1}{\overset{N}{}}d_i(c_i(\frac{j1}{N}),c_i(\frac{j}{N})),$$

where $`d_i(c_i(\frac{j1}{N}),c_i(\frac{j}{N}))\frac{l_i}{N}`$.
For the $`(X,d_\mathrm{\Phi })`$-length $`L(c)`$ of $`c`$ one has

$`L(c)`$ $`=`$ $`\underset{N\mathrm{}}{lim}{\displaystyle \underset{j=1}{\overset{N}{}}}d_\mathrm{\Phi }(c({\displaystyle \frac{j1}{N}}),c({\displaystyle \frac{j}{N}}))`$
$`=`$ $`\underset{N\mathrm{}}{lim}{\displaystyle \underset{j=1}{\overset{N}{}}}\mathrm{\Phi }(d_1(c_1({\displaystyle \frac{j1}{N}}),c_1({\displaystyle \frac{j}{N}})),\mathrm{},d_k(c_k({\displaystyle \frac{j1}{N}}),c_k({\displaystyle \frac{j}{N}})))`$
$`\stackrel{(2)}{}`$ $`\underset{N\mathrm{}}{lim}{\displaystyle \underset{j=1}{\overset{N}{}}}\mathrm{\Phi }({\displaystyle \frac{l_1}{N}},\mathrm{},{\displaystyle \frac{l_k}{N}})`$
$`\stackrel{(4)}{=}`$ $`\underset{N\mathrm{}}{lim}{\displaystyle \underset{j=1}{\overset{N}{}}}{\displaystyle \frac{1}{N}}\mathrm{\Phi }(l_1,\mathrm{},l_k)`$
$`=`$ $`\mathrm{\Phi }(l_1,\mathrm{},l_k).`$
On the other hand the continuity and subadditivity of $`\mathrm{\Phi }`$ yield:

$`L(c)`$ $`=`$ $`\underset{N\mathrm{}}{lim}{\displaystyle \underset{j=1}{\overset{N}{}}}d_\mathrm{\Phi }(c({\displaystyle \frac{j1}{N}}),c({\displaystyle \frac{j}{N}}))`$
$`=`$ $`\underset{N\mathrm{}}{lim}{\displaystyle \underset{j=1}{\overset{N}{}}}\mathrm{\Phi }(d_1(c_1({\displaystyle \frac{j1}{N}}),c_1({\displaystyle \frac{j}{N}})),\mathrm{},d_k(c_k({\displaystyle \frac{j1}{N}}),c_k({\displaystyle \frac{j}{N}})))`$
$`\stackrel{(3)}{}`$ $`\underset{N\mathrm{}}{lim}\mathrm{\Phi }({\displaystyle \underset{j=1}{\overset{N}{}}}d_1(c_1({\displaystyle \frac{j1}{N}}),c_1({\displaystyle \frac{j}{N}})),\mathrm{},{\displaystyle \underset{j=1}{\overset{N}{}}}d_k(c_k({\displaystyle \frac{j1}{N}}),c_k({\displaystyle \frac{j}{N}})))`$
$`=`$ $`\mathrm{\Phi }(l_1,\mathrm{},l_k),`$
where the last equality is due to the continuity of $`\mathrm{\Phi }`$.

$`\mathrm{}`$

Let now $`(X_i,d_i)`$, $`i=1,\mathrm{},k`$, be inner metric spaces. Then the distance of any two points $`p_i,q_i(X_i,d_i)`$ may be approximated arbitrarily good by the lengths of continuous curves in $`(X_i,d_i)`$ joining $`p_i`$ and $`q_i`$. Thus $`(X,d_\mathrm{\Phi })`$ turns out to be an inner metric space itself, due to the definition of $`d_\mathrm{\Phi }`$, the validity of Lemma 4 and the continuity of $`\mathrm{\Phi }`$.
This completes the proof in the cases i) and ii).

v) now just follows from Proposition 2 and the fact that stretching the factor metrics $`d_i`$ by $`\mathrm{\Phi }(e_i)`$ and then taking the standard product yields as product a space with an upper (resp. lower) curvature bound. This last fact can be seen by an easy comparison argument using the fact that the Euclidean product of two constant curvature space forms has upper and lower curvature bounds. See also \[BH\], II 1.16. and \[BGP\].

The local convexity of the distance function in iv) is obvious. In order to finish the proof in the cases iii) and iv) we have to show that the product is uniquely geodesic again and we might as well only consider the product of two factors in order to avoid unneccesary index complications:
Let therefore $`(x_1,x_2),(y_1,y_2)X`$, set $`D:=d_\mathrm{\Phi }((x_1,x_2),(y_1,y_2))`$ and let $`c=(c_1,c_2):[0,D]X`$ be a geodesic in $`X`$ joining $`(x_1,x_2)`$ to $`(y_1,y_2)`$. Set $`v_1:=(d_1(x_1,c_1(t)),d_2(x_2,c_2(t)))Q^2`$, $`v_2:=(d_1(y_1,c_1(t)),d_2(y_2,c_2(t)))Q^2`$ and $`v:=(d_1(x_1,y_1),d_2(x_2,y_2))Q^2`$. By the triangle inequality in each component, we have $`v_1+v_2v`$. With $`(c_1,c_2)`$ being a geodesic and by subadditivity, we must have

$$\mathrm{\Phi }(v_1)+\mathrm{\Phi }(v_2)=\mathrm{\Phi }(v)\mathrm{\Phi }(v_1+v_2)\mathrm{\Phi }(v_1)+\mathrm{\Phi }(v_2).$$

Since the norm ball associated to $`\mathrm{\Phi }`$ is strictly convex, the conditions $`\mathrm{\Phi }(v_1)+\mathrm{\Phi }(v_2)=\mathrm{\Phi }(v)`$ and $`vv_1+v_2`$ can only be satisfied if $`v_1=\lambda _1v,v_2=\lambda _2v`$ with $`\lambda _1+\lambda _2=1`$. Since $`\mathrm{\Phi }(v_1)=t,\mathrm{\Phi }(v)=D`$, we get $`\lambda _1=\frac{t}{D},\lambda _2=1\frac{t}{D}`$. The spaces $`X_1,X_2`$ are uniquely geodesic and therefore $`c_1(t),c_2(t)`$ are fixed by these equations. Hence there is a unique geodesic $`(c_1,c_2)`$ joining $`(x_1,x_2)`$ and $`(y_1,y_2)`$.

q.e.d.

## 3 Minkowski Rank of Products

In this section we prove Theorem 2 and Corollary 1. As the proof of Theorem 2 is almost the same as the one of Theorem 2 of \[FS\] we keep it fairly short.

In \[FS\] we introduced the notions of the Euclidean and the Minkowski rank for arbitrary metric spaces as follows.

###### Definition 1

Minkowski- and Euclidean rank for metric spaces

For an arbitrary metric space $`(X,d)`$ the Minkowski rank is

$$rank_M(X,d):=\underset{(V,||||)}{sup}\left\{dimV\right|\text{isometric map}i_V:(V,||||)(X,d)\}.$$

The Euclidean rank is defined as

$$rank_E(X,d):=sup\left\{n\right|\text{isometric map}i_{𝔼^n}:𝔼^n(X,d)\}.$$

The Minkowski rank was shown to be additive with respect to the standard product of arbitrary metric spaces, whereas a counterexample to the corresponding additivity of the Euclidean rank was provided. Since for metric spaces of locally one-side bounded Alexandrov curvature these two ranks coincide (\[Ri\],\[FS\]), the additivity of the Euclidean rank with respect to the standard product follows for instance for metric spaces of non-positive or non-negative Alexandrov curvature.

In \[Kl\] Kleiner considered another notion of rank which we will refer to as quasi-Euclidean rank in the following. Recall that given two metric spaces $`(X,d_X),(Y,d_Y)`$, a map $`f:XY`$ is called quasi-isometric embedding of $`X`$ in $`Y`$, if there exist $`\lambda 1`$ and $`ϵ>0`$ such that for all $`x_1,x_2X`$:

$$\lambda ^1d_X(x_1,x_2)ϵd_Y(f(x_1),f(x_2))\lambda d_X(x_1,x_2)+ϵ$$

###### Definition 2

The quasi-Euclidean rank is defined as

$$rank_{qE}(X,d):=sup\left\{n\right|\text{quasi-isometric embedding}f_{𝔼^n}:𝔼^n(X,d)\}.$$

Scetch of proof of Theorem 2:
The analogue of Proposition 2 in \[FS\] is

###### Proposition 3

Let $`A`$ denote an affine space on which the normed vector space $`(V,||)`$ acts simply transitively. Let further $`(X_i,d_i)`$, $`i=1,\mathrm{},n`$, be metric spaces, $`\mathrm{\Phi }:Q^n[0,\mathrm{})`$ be a function satisfying conditions $`(1)(4)`$ such that the norm ball of $`\mathrm{\Psi }`$ is strictly convex and let $`\phi :(A,||)(\mathrm{\Pi }_{i=1}^nX_i,d_\mathrm{\Phi })`$ be an isometric map. Then there exist pseudonorms $`||||_i`$, $`i=1,\mathrm{},n`$, on V such that

$`|v|=\mathrm{\Phi }\left(\underset{i=1}{\overset{n}{}}v_ie_i\right)vV\text{and}`$

$`\phi _i:(A,||||_i)(X_i,d_i)`$, $`i=1,\mathrm{},n`$ are isometric.

Note that from Proposition 3 one achieves the subadditivity of the Minkowski rank, while the superadditivity just follows by considering the product of two isometric embeddings of normed vector spaces into the factors.
We define $`\alpha _i:A\times V[0,\mathrm{})`$, $`i=1,\mathrm{},n`$, via

$$\alpha _i(a,v):=d_i(\phi _i(a),\phi _i(a+v)).$$

Since $`\phi `$ is isometric we have

$$\mathrm{\Phi }\left(\underset{i=1}{\overset{n}{}}\alpha _i(a,v)e_i\right):=d_\mathrm{\Phi }(\phi (a),\phi (a+v))=|v|.$$
(2)
In order to prove Proposition 3, we might as well restrict to the case $`n=2`$ and show that $`||||_i:V^+`$, $`v_i:=\alpha _i(v)`$ $`vV`$, $`i=1,2`$, are pseudonorms on $`V`$. Therefore we establish the following properties of $`\alpha `$:

$$\alpha _i(a,v)=\alpha _i(a+v,v),i=1,2,aA,vV,$$

$$\alpha _i(a,tv)=|t|\alpha _i(a,v),i=1,2,aA,vV,t,$$

$$\alpha _i(a,v)=\alpha _i(b,v),i=1,2,a,bA,vV\text{and}$$

$$\alpha _i(v+w)\alpha _i(v)+\alpha _i(w),i=1,2,v,wV,$$

where $`\alpha _i(v):=\alpha _i(a,v)`$ with $`aA`$ arbitrary (compare with $`3)`$).

In order to prove $`1)`$ we note that the $`d_i`$’s triangle inequality yields

$$\alpha _i(a,v)+\alpha _i(a+v,v)\alpha _i(a,2v).$$

Therefore the monotonicity of $`\mathrm{\Phi }`$ gives

$$\mathrm{\Phi }\left(\underset{i=1}{\overset{n}{}}[\alpha _i(a,v)+\alpha _i(a+v,v)]e_i\right)\mathrm{\Phi }\left(\underset{i=1}{\overset{n}{}}\alpha _i(a,2v)e_i\right)=|2v|=\mathrm{\hspace{0.33em}2}|v|.$$
(3)
Set $`x:=_{i=1}^n\alpha _i(a,v)e_i`$ and $`y:=_{i=1}^n\alpha _i(a+v,v)e_i`$ and note that with equations (2) and (3) one has

$$\mathrm{\Phi }(x)=|v|=\mathrm{\Phi }(y)\text{and}\mathrm{\Phi }(x+y)=\mathrm{\hspace{0.33em}2}|v|$$

and hence

$$\mathrm{\Phi }(x+y)=\mathrm{\Phi }(x)+\mathrm{\Phi }(y)=\mathrm{\hspace{0.33em}2}\mathrm{\Phi }(x)=\mathrm{\hspace{0.33em}2}\mathrm{\Phi }(y).$$

From this it follows with the strict convexity of $`\mathrm{\Phi }`$ that

$$x=y\alpha _i(a,v)=\alpha _i(a+v,v)i=1,\mathrm{},n,$$

which proves $`1)`$.
In order to prove $`2)`$ we note that the $`d_i`$’s triangle inequality yields for all $`n`$

$$\alpha _i(a,nv)\underset{k=0}{\overset{n1}{}}\alpha _i(a+kv,v)=n\alpha _i(a,v),$$

where the last equation follows from $`1)`$ by induction. Thus we find $`n,vV,aA`$:

$$n^2v^2=\mathrm{\Phi }(\alpha _1(a,nv),\alpha _2(a,nv))n^2\mathrm{\Phi }(\alpha _1(a,v),\alpha _2(a,v))=n^2v^2$$

and therefore

$$\alpha _i(a,nv)=n\alpha _i(a,v),i=1,2,n,vV,aA.$$

The claim now follows by the usual extension to $`n`$ and finally to $`n`$.
In order to prove $`3)`$ we observe that for $`n`$ we have

$`\left|\alpha _i(a,nv)\alpha _i(b,nv)\right|`$ $`=`$ $`\left|d_i(\phi _i(a),\phi (a+nv))d_i(\phi _i(b),\phi (b+nv))\right|`$
$``$ $`d_i(\phi _i(a),\phi _i(b))+d_i(\phi _i(a+nv),\phi _i(b+nv))`$
$``$ $`d(\phi (a),\phi (b))+d(\phi (a+nv),\phi (b+nv))`$
$`=`$ $`2ba,i=1,2,`$
and therefore

$$\alpha _i(a,v)=\underset{n\mathrm{}}{lim}\frac{1}{n}\alpha _i(a,nv)=\underset{n\mathrm{}}{lim}\frac{1}{n}\alpha _i(b,nv)=\alpha _i(b,v),i=1,2.$$

Finally $`4)`$ follows from

$$\alpha _i(v+w)=\alpha _i(a,v+w)\alpha _i(a,v)+\alpha _i(a+v,w)=\alpha _i(v)+\alpha _i(w),$$

where the inequality follows by the $`d_i`$’s triangle inequality and the last equation is due to $`3)`$.

The following example shows that the strict convexity of $`\mathrm{\Phi }`$, assumed in Theorem 2, is a necessary condition. Take the interval $`_+:=[0,\mathrm{})`$ with the metric induced from $``$. By simple geometric arguments, $`rank_M(_+)=0`$. However, with $`\mathrm{\Phi }(x_1,x_2):=x_1+x_2`$, the $`\mathrm{\Phi }`$-product of two copies of $`_+`$ admits the geodesic line $`c(t)=(t,0)`$ if $`t0`$, $`c(t)=(0,t)`$ if $`t0`$.

Proof of Corollary 1:
It is evident that the product of locally compact, convex metric spaces with cocompactly acting isometry group also satisfies these conditions. From Theorem D of \[Kl\] it follows that under these conditions the quasi-Euclidean and the Minkowski rank coincide. Thus the validity of Corollary 1 is a consequence of Theorem 2.

q.e.d.

Remark: In general, the quasi-Euclidean rank is not additive with respect to the standard product of metric spaces. Just consider the above example of two copies of $`_+`$ with the standard product. The geodesic defined above is then a quasi-geodesic.

UNIVERSITÄT ZÜRICH, MATHEMATISCHES INSTITUT, WINTERTHURERSTRASSE 190, CH-8057 ZÜRICH, SWITZERLAND
E-mail addresses: bernig,foertsch,vschroed@math.unizh.ch


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# Kinematical contributions to the transverse asymmetry in semi-inclusive DIS

## Abstract

We discuss the contributions of the transverse spin component of the target to the double-spin asymmetries in semi-inclusive deep inelastic scattering of longitudinally polarized electrons off longitudinally polarized protons.

In the studies of semi-inclusive charged and neutral pion production off a longitudinally polarized protons, the HERMES collaboration has observed a single target-spin asymmetry (SSA) . This asymmetry could either result from twist-3 chiral-odd effects  and/or could be a reflection of the Collins effect . Which of the two is relevant is an open issue. For a further understanding of “transverse asymmetry contribution” we discuss here the double-spin and double-spin azimuthal asymmetries, where those contributions are well defined.

A target with an anti-parallel (parallel) polarization with respect to the beam has a transverse spin component in the virtual photon frame which can only have azimuthal angle $`\pi `$ ($`0`$) (Fig.1). The value of this transverse spin component is

$$|S_T|=|S|\mathrm{sin}\theta _\gamma ,$$
(1)
where $`S`$ is target polarization. The quantity $`\mathrm{sin}\theta _\gamma `$ is of order $`1/Q`$ and is given by

$$\mathrm{sin}\theta _\gamma =\sqrt{\frac{4M^2x^2}{Q^2+4M^2x^2}(1y\frac{M^2x^2y^2}{Q^2})},$$
(2)
where $`M`$ is the nucleon mass.

Fig.1. (a) – The kinematics of semi-inclusive DIS: $`k_1`$ ($`k_2`$) is the 4-momentum of the incoming (outgoing) charged lepton, $`Q^2=q^2`$, where $`q=k_1k_2`$, is the 4-momentum of the virtual photon. The momentum $`P`$ ($`P_h`$) is the momentum of the target (observed) hadron. The scaling variables are $`x=Q^2/2(Pq)`$, $`y=(Pq)/(Pk_1)`$, and $`z=(PP_h)/(Pq)`$. The momentum $`k_{1T}`$ ($`P_h`$) is the incoming lepton (observed hadron) momentum component perpendicular to the virtual photon momentum direction, and $`\varphi `$ is the azimuthal angle between $`P_h`$ and $`k_{1T}`$. (b) – The definition of the azimuthal angle $`\varphi _S`$ and the target polarization components in virtual photon frame.

First, we give an estimate of the $`\mathrm{cos}\varphi `$ moment of the semi-inclusive DIS cross section, which is the following weighted integral of a cross section asymmetry ,

$$A_{LL}^{\mathrm{cos}\varphi }=\frac{1}{P_h}\frac{d^2P_h|P_h|\mathrm{cos}\varphi \left(\sigma ^{++}+\sigma ^{}\sigma ^+\sigma ^+\right)}{\frac{1}{4}d^2P_h\left(\sigma ^{++}+\sigma ^{}+\sigma ^++\sigma ^+\right)}.$$
(3)
Here the subscript $`LL`$ denotes the longitudinal polarization of the beam and target respectively, $`\sigma `$ is a shorthand notation for $`d\sigma ^{eNehX}/dxdydzd^2P_h`$, the superscripts $`++,(+,+)`$ denote the helicity states of the beam and target respectively, corresponding to antiparallel (parallel) polarization111It leads to positive $`g_1(x)`$. . Assuming $`100\%`$ beam and target polarization and using the Wandzura-Wilczek (WW) approximation , where only the twist-2 distribution and fragmentation functions are used, i.e. the interaction-dependent twist-3 parts are set to zero, one obtains (for more details see Ref. )

$$A_{LL}^{\mathrm{cos}\varphi }=\frac{4}{P_h}\frac{\mathrm{\Delta }\sigma _{LL}d\sigma _{LT}}{\sigma _{UU}},$$
(4)
where

$$\mathrm{\Delta }\sigma _{LL}\stackrel{\mathrm{WW}}{}4\lambda _e\frac{S_L}{Q}\sqrt{1y}M^2g_1^{(1)}(x)zD_1(z),$$
(5)
$$d\sigma _{LT}\stackrel{\mathrm{WW}}{}\lambda _e|S_T|(2y)M\left[_x^1𝑑u\frac{g_1(u)}{u}\right]zD_1(z),$$
(6)
$$\sigma _{UU}=\frac{[1+(1y)^2]}{y}f_1(x)D_1(z),$$
(7)
being $`f_1`$ and $`g_1`$ ($`D_1`$) the well-known leading twist distribution (fragmentation) functions. Notice that the cross section $`d\sigma _{LT}`$ is positive but gives a negative contribution to the asymmetry (4) because of the dependence on the azimuthal angle $`\varphi _S`$: $`\sigma ^{++}(\sigma ^{})=d\sigma _{LT}`$ and $`\sigma ^+(\sigma ^+)=d\sigma _{LT}`$ at $`\varphi _S=\pi (0)`$ (see Fig.1 (b)).

It is important to point out that in the WW approximation the $`\mathrm{cos}\varphi `$ asymmetry reduces to a kinematical effect conditioned by intrinsic transverse momentum of partons similar to the $`\mathrm{cos}\varphi `$ asymmetry in unpolarized semi-inclusive DIS .

Fig.2. (a) – $`A_{LL}^{\mathrm{cos}\varphi }`$ of Eq.(4) for $`\pi ^+`$ production as a function of $`x`$. The dashed line corresponds to contribution of the $`\mathrm{\Delta }\sigma _{LL}`$, dot-dashed one to $`d\sigma _{LT}`$ and the solid line is the difference of those two; (b) – Double-spin asymmetry, defined by Eq.(8), as a function of $`x`$. The full-curve corresponds to $`\mathrm{\Delta }\sigma _{LL}^{^{}}`$ contribution and the dashed one is the total asymmetry.

In Fig.2(a), the asymmetry $`A_{LL}^{\mathrm{cos}\varphi }`$ for $`\pi ^+`$ production on a proton is shown as a function of $`x`$. The curves are calculated by integrating over the HERMES kinematical ranges . As it can be seen, the WW approximation gives the large negative double-spin $`\mathrm{cos}\varphi `$ asymmetry; the ”kinematic” contribution coming from the transverse component of the target polarization is small (up to $`25\%`$ at large $`x`$).

Let us now consider the following asymmetry

$$A=\frac{d^2P_h\left(\sigma ^{++}\sigma ^+\right)}{d^2P_h\left(\sigma ^{++}+\sigma ^+\right)},$$
(8)
which can be written as

$$A=\frac{\mathrm{\Delta }\sigma _{LL}^{^{}}+d\sigma _{LT}^{^{}}}{\sigma _{UU}},$$
(9)
with

$$\mathrm{\Delta }\sigma _{LL}^{^{}}=\lambda _eS_L(2y)g_1(x)D_1(z),$$
(10)
$$d\sigma _{LT}^{^{}}\stackrel{\mathrm{WW}}{}4\frac{M}{Q}|S|y\sqrt{1y}x^2[_x^1𝑑u\frac{g_1(u)}{u}]D_1(z).$$
(11)
In Fig.2(b), this asymmetry is given as a function of $`x`$. As it is shown, the contribution from the target transverse component is negligible.

Another possibility for studying the “kinematical” contributions is considering of $`\mathrm{sin}(2\varphi \varphi _S)`$ – weighted asymmetry, $`A_{LT}^{\mathrm{sin}(2\varphi \varphi _S)}`$, and its contribution to the target longitudinally polarized case.

In summary, the double-spin and the double-spin azimuthal asymmetries of semi-inclusive DIS of longitudinally polarized electrons off longitudinally polarized protons at twist-two level was investigated. A sizable negative $`\mathrm{cos}\varphi `$ asymmetry is found for HERMES kinematics; the ‘kinematical’ contribution from target transverse component ($`S_T`$) to the $`\mathrm{cos}\varphi `$ asymmetry, $`A_{LL}^{\mathrm{cos}\varphi }`$, is small and that to the double-spin asymmetry, $`A`$, is negligible. Then, the measurements of SSA with transversely polarized target could help to understand the transverse asymmetry effects in the longitudinally polarized target case.

This work is part of the research performed under the European Commission IHP program under contract HPRN-CT-2000-00130.


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# Regge Calculus in Teleparallel Gravity

## 1 Introduction

Regge calculus is a useful tool for numerical calculation in curved spacetimes, and has been applied to a variety of problems in cosmology, as well as in classical and quantum gravity . In the well known paper by Regge , the usual continuous space-time manifold of general relativity is viewed as the limit of a suitable sequence of discrete lattices composed of an increasing number of smaller an smaller simplices. In this approach, the interior of each simplex is assumed to be flat, and the link lengths $`l`$ between any pair of its vertices serve as independent variables so that the scalar curvature is defined as a distribution with support on the bones of the lattice.

Few attempts have been made to include concepts of non-riemannian geometry into the Regge calculus . In some of these attempts , the Regge calculus was formulated as a lattice gauge theory for the Poincaré group, and the possibility of including torsion as closure failures of the building blocks of the simplicial manifold was pointed out. Another of such attempt was an application to the Einstein-Cartan theory , where the square of the torsion tensor was defined as a distribution, and the corresponding simplicial field equations were obtained. The notion of torsion singularities appearing as a conical defect (dislocation) has also been discussed in the literature . Its application to the theory of solid state and crystal defects has been known for a long time , and the connection to the low dimensional gravity has already been pointed out .

An alternative approach to gravitation is the so called teleparallel gravity , which is gauge theory based on the Weitzenböck geometry . In this theory, gravitation is attributed to torsion , which plays the role of a force , and the curvature tensor vanishes identically. As is well known, at least in the absence of spinor fields, teleparallel gravity is equivalent to general relativity. In this paper, relying upon this equivalence, we will construct the discrete counterpart of the four-dimensional teleparallel action, and will obtain the corresponding field equations in vacuum. In a vacuum simplicial Weitzenböck geometry, the torsion tensor is localized in the two-dimensional dislocation triangles, called hinges. Torsion can then be detected by measuring the dislocation in relation to the initial position of a vector, as a result of the parallel transport along a small loop encircling the dislocation triangle (hinge), where torsion is concentrated. When torsion is present, it is detected parallel to this hinge, and the dislocation is measured by the Burgers vector $`b_d`$. The metric properties of this simplicial manifold are given by the lengths $`l_p`$ of the edges. This means that the variation of the simplicial action is to be made with respect to $`l_p`$. The resulting simplicial field equations can be considered as the teleparallel equivalent of the simplicial Einstein’s equation of general relativity, first obtained by Regge .

It should be remarked that the Regge calculus has already been applied to the Einstein-Cartan theory , where the fermions act as a source of torsion. In this case, the Burgers vector $`(b_d)`$ couples algebraically to the matter term, and so the variation of the action is to be made with respect to both the edge lengths and the Burgers vectors. Furthermore, as in the absence of matter no dislocations can be present on the lattice, the Burgers vector will be zero, and the simplicial field equations will reduce to the usual Regge’s equations of general relativity. As we are going to see, in the teleparallel approach, even in the presence of matter, the Burgers vector does not couple to matter. Furthermore, in the absence of matter, the Burgers vector does not vanish, a property which is in accordance with the fact that, in teleparallel gravity, torsion is a propagating field. We will proceed according to the following scheme. In section 2, we review the main features of teleparallel gravity. In section 3, we obtain the simplicial torsion, the discrete action, and the simplicial field equation. Discussions and conclusions are presented in section 4.

## 2 Teleparallel Equivalent of General Relativity

It is well known that curvature, according to general relativity, is used to geometrize the gravitational interaction. On the other hand, teleparallelism attributes gravitation to torsion, but in this case torsion accounts for gravitation not by geometrizing the interaction, but by acting as a force . This means that in the teleparallel equivalent of general relativity, instead of geodesics, there are force equations quite analogous to the Lorentz force equation of electrodynamics.

A nontrivial tetrad field induces on spacetime a teleparallel structure which is directly related to the presence of the gravitational field. In this case, tensor and local Lorentz indices111The greek alphabet ($`\mu `$, $`\nu `$, $`\rho `$$`\mathrm{}=0,1,2,3`$) will be used to denote tensor indices, that is, indices related to spacetime. The latin alphabet ($`a`$, $`b`$, $`c`$$`\mathrm{}=0,1,2,3`$) will be used to denote local Lorentz (or tangent space) indices, whose metric tensor is chosen to be $`\eta _{ab}=\text{diag}(+1,1,1,1)`$. Furthermore, we will use units in which $`\mathrm{}=c=1`$. can be changed into each other with the use of a tetrad field $`h^a_\mu `$. A nontrivial tetrad field can be used to define the linear Weitzenböck connection

$$\mathrm{\Gamma }^\sigma {}_{\mu \nu }{}^{}=h_a{}_{}{}^{\sigma }_{\nu }^{}h^a{}_{\mu }{}^{},$$
(1)
a connection presenting torsion, but no curvature. It parallel transports the tetrad itself:

$$_\nu h^a{}_{\mu }{}^{}_\nu h^a{}_{\mu }{}^{}\mathrm{\Gamma }^\rho {}_{\mu \nu }{}^{}h_{}^{a}{}_{\rho }{}^{}=0.$$
(2)
The Weitzenböck connection satisfies the relation

$$\mathrm{\Gamma }^\sigma {}_{\mu \nu }{}^{}=\stackrel{}{\mathrm{\Gamma }}{}_{}{}^{\sigma }{}_{\mu \nu }{}^{}+K^\sigma {}_{\mu \nu }{}^{},$$
(3)
where

$$\stackrel{}{\mathrm{\Gamma }}{}_{}{}^{\sigma }{}_{\mu \nu }{}^{}=\frac{1}{2}g^{\sigma \rho }[_\mu g_{\rho \nu }+_\nu g_{\rho \mu }_\rho g_{\mu \nu }]$$
(4)
is the Levi–Civita connection of the metric

$$g_{\mu \nu }=\eta _{ab}h^a{}_{\mu }{}^{}h_{}^{b}{}_{\nu }{}^{},$$
(5)
and

$$K^\sigma {}_{\mu \nu }{}^{}=\frac{1}{2}[T_\mu {}_{}{}^{\sigma }{}_{\nu }{}^{}+T_\nu {}_{}{}^{\sigma }{}_{\mu }{}^{}T^\sigma {}_{\mu \nu }{}^{}]$$
(6)
is the contorsion tensor, with

$$T^\sigma {}_{\mu \nu }{}^{}=\mathrm{\Gamma }^\sigma {}_{\nu \mu }{}^{}\mathrm{\Gamma }^\sigma _{\mu \nu }$$
(7)
the torsion of the Weitzenböck connection .

The teleparallel gravitational lagrangian is

$$L_G=\frac{h}{16\pi G}[\frac{1}{4}T^\rho {}_{\mu \nu }{}^{}T_{\rho }^{}{}_{}{}^{\mu \nu }+\frac{1}{2}T^\rho {}_{\mu \nu }{}^{}T_{}^{\nu \mu }{}_{\rho }{}^{}T_{\rho \mu }{}_{}{}^{\rho }T_{}^{\nu \mu }{}_{\nu }{}^{}],$$
(8)
where $`h=det(h^a{}_{\mu }{}^{})`$. By considering now the functional variation of $`L_G`$ in relation to $`h^a_\mu `$, we obtain the teleparallel gravitational field equation

$$_\sigma (hS_\lambda {}_{}{}^{\sigma \tau })4\pi G(ht_\lambda {}_{}{}^{\tau })=0,$$
(9)
where

$$t_\lambda {}_{}{}^{\tau }=\frac{1}{4\pi G}\mathrm{\Gamma }^\mu {}_{\nu \sigma }{}^{}S_{\mu }^{}{}_{}{}^{\sigma \tau }+\delta _\lambda {}_{}{}^{\tau }L_{G}^{},$$
(10)
is the canonical energy-momentum pseudo tensor of the gravitational field, and $`S^{\rho \mu \nu }`$ is the tensor

$$S^{\rho \mu \nu }=\frac{1}{2}[K^{\mu \nu \rho }g^{\rho \nu }T^{\theta \mu }{}_{\theta }{}^{}+g^{\rho \mu }T^{\theta \nu }{}_{\theta }{}^{}].$$
(11)
## 3 Discrete torsion and simplicial field equation

We are going to obtain now the simplicial teleparallel action, as well as the corresponding field equation. In a heuristic way, and similarly to the Regge construction of the simplicial manifold of general relativity, we assume that the usual continuous spacetime manifold of teleparallel gravity can be viewed as the limit of a suitable sequence of discrete lattices composed of an increasing number of smaller an smaller simplices. In other words, the Weitzenböck manifold, which is the stage set of teleparallel gravity, is approximated by a four-dimensional polyhedra $`M^4`$. In this approach, the interior of each simplex is assumed to be flat, and this flat four-simplices are joined together at the tetrahedral faces of their boundaries. The torsion turns out to be localized in the two-dimensional dislocation triangles (hinges) of the lattice, and the link lengths $`l`$ between any pair of vertices serve as independent variables. By varying the action with respect to this edge lengths, one obtains the simplicial analogues of the teleparallel field equations.

Let us then proceed to this construction. To begin with, let us take a bundle of parallel dislocations (hinges) in $`M^3`$. We make the assumption that the torsion induced by the dislocations is small, so that we may regard $`M^3`$ as approximately euclidian. Let $`𝐔`$ be a unity vector parallel to the dislocations. We test for the presence of torsion by carrying a vector $`𝐀`$ around a small loop of area vector $`𝐒=S𝐧`$, with $`S`$ the area and $`𝐧`$ a unity vector normal to the surface. At the end of the test, if torsion is nonvanishing, $`𝐀`$ is found to have translated from the original position, along $`𝐔`$, by the length $`𝐁=N𝐛`$, where $`N`$ is the number of dislocations entangled by the loop, and $`𝐛`$ is the Burgers vector, which is a vector that gives both the length and direction of the closure failure for every dislocation. In $`M^4`$, the flux of dislocation lines through the loop of area $`S^{\alpha \beta }`$ is

$$\mathrm{\Phi }=\rho \left(\mathrm{𝐔𝐒}\right)=\frac{1}{2}\rho _{\alpha \beta }S^{\alpha \beta },$$

where $`\rho `$ is the density of dislocation passing through the loop, and $`\rho _{\alpha \beta }=\rho U_{\alpha \beta }`$, with $`U^{\alpha \beta }`$ a unity antisymmetric tensor satisfying $`U_{\alpha \beta }U^{\alpha \beta }=2`$. This means that we can endow the polyhedra more densely with hinges in a region of high torsion than in region of low torsion. The closure failure is then found to be

$$B_\mu =\frac{1}{2}\rho _{\alpha \beta }S^{\alpha \beta }b_\mu .$$
(12)
However, we know from differential geometry that, in the presence of torsion, infinitesimal parallelograms in spacetime do not close, the closure failure being equal to

$$B_\mu =T_{\mu \nu \sigma }S^{\nu \sigma }.$$
(13)
By comparing the last two equations we see that

$$T_{\mu \alpha \beta }=\frac{1}{2}\rho _{\alpha \beta }b_\mu \frac{1}{2}\rho U_{\alpha \beta }b_\mu .$$
(14)
On the other hand, it has already been shown  that the torsion singularity takes the form of a conical singularity. Consequently, the dislocation from the original position that occurs when a vector is parallel transported around a small loop encircling a given bone is independent of the area of the loop. Furthermore, the dislocation has two characteristics: The length of the dislocation line in three-dimensions, and the area of the triangle in four-dimensions. Therefore, there is a natural unique volume associated with each dislocation. To define this volume, there is a well-known procedure in which a dual lattice is constructed for any given lattice . This involves constructing polyhedral cells around each vertex, known in the literature as Voronoi polygon, in such a way that the polygon around each particular vertex contains all points which are nearer to that vertex than to any other vertex. The boundary of the Voronoi polygon is always perpendicular to the edges emanating from the vertex, and each corner of the Voronoi polygon lies at the circuncentre of any of the simplices of the Delaunay geometry, which shares the dislocation (bone) (see Fig. 1).

By construction, the Voronoi polygon is orthogonal to the bone. If we parallel transport a vector around the perimeter of a Voronoi polygon of area $`\mathrm{\Sigma }_d^{}`$, it will traverse the flat geometry of the interior of each one of the simplices sharing the bone, and will return dislocated from its original position in a plane parallel to the bone by a length $`b_\mu `$. According to this construction, and relying on the definition (14), the torsion due to each dislocation can be expressed by (see Fig. 2):

$$\text{(Torsion)}=\frac{\text{(Distance the vector is translated)}}{\text{(Area circumnavigated)}}.$$
(15)
This definition is equivalent to the definition of Gauss curvature:

$$\text{(Gauss curvature)}=\frac{\text{(Angle the vector is rotated)}}{\text{(Area circumnavigated)}}.$$
(16)
Therefore, analogously to the Riemann scalar, which is proportional to the Gauss curvature, and whose proportionality constant depends on the dimension $`D`$ of the lattice geometry , we define the simplicial torsion due to each dislocation by

$$T_{(d)\mu \nu \rho }=\sqrt{D(D1)}\frac{b_{(d)\mu }U_{(d)\nu \rho }}{\mathrm{\Sigma }_d^{}}\sqrt{12}\frac{b_{(d)\mu }U_{(d)\nu \rho }}{\mathrm{\Sigma }_d^{}}.$$
(17)
The reason for the square root is that, as is well known from teleparallel gravity, the Riemann curvature tensor is proportional to a combination of squared torsion tensors.

As we have said, the vector returns translated from its original position in a plane parallel to the hinge by a length $`b^\mu `$. Let us then analyze the translational group acting on it. As we know, the interior of each block is flat (Minkowski space), so the infinitesimal translation in these blocks is given by

$$T(\delta b)=Ii\delta b^aP_a,$$
(18)
where $`I`$ is the unity matrix, $`\delta b^a`$ are the components of an arbitrarily small four-dimensional Burgers (displacement) vector, and $`P_a=i_a`$ are the translation generators. In the presence of dislocations, and using the tetrad $`h^a_\mu `$, this infinitesimal translation parallel to the hinge becomes

$$T(\delta b)=Ii\delta b^\mu h^a{}_{\mu }{}^{}P_{a}^{},$$
(19)
so that a finite translation will be represented by the group element

$$T(b)=\mathrm{exp}\left[ib^\mu h^a{}_{\mu }{}^{}P_{a}^{}\right].$$
(20)
On the other hand, the contour integral of the Burgers vector — which measures how much the infinitesimal closed contour $`\mathrm{\Gamma }`$ spanning a surface element $`d\mathrm{\Sigma }^{\alpha \beta }`$ fails to close in the presence of hinge — by using Eq. (13), is seen to be

$$b^\mu =\underset{\mathrm{\Gamma }}{}T^\mu {}_{\alpha \beta }{}^{}d\mathrm{\Sigma }^{\alpha \beta }.$$
(21)
Therefore, the group element of translations due to torsion turns out to be

$$T(b)=\mathrm{exp}\left[i\underset{\mathrm{\Gamma }}{}P_aT^a{}_{\alpha \beta }{}^{}d\mathrm{\Sigma }^{\alpha \beta }\right].$$
(22)
The four-volume $`\mathrm{\Omega }_d`$ associated with each dislocation, as described above, is proportional to the product of $`\mathrm{\Sigma }_d`$, the two-dimensional volume of the dislocation, and $`\mathrm{\Sigma }_d^{}`$, the area of the Voronoi polygon :

$$\mathrm{\Omega }_d\frac{2}{D(D1)}\mathrm{\Sigma }_d\mathrm{\Sigma }_d^{}=\frac{1}{6}\mathrm{\Sigma }_d\mathrm{\Sigma }_d^{}.$$
(23)
The invariant volume element $`hd^4x`$, therefore, is represented by $`\mathrm{\Omega }_d`$, and we have the following relation,

$$hd^4x\underset{\mathrm{dis}}{}\mathrm{\Omega }_d=\frac{1}{6}\underset{\mathrm{dis}}{}\mathrm{\Sigma }_d\mathrm{\Sigma }_d^{},$$
(24)
where the sum is made over all dislocations. We are ready then for constructing the simplicial action. Let us take the lagrangian (8) of teleparallel gravity, whose terms are proportional to the square of the torsion tensor, and substitute torsion as given by Eq. (17). For the first term, we obtain

$$T_{(d)}^{\mu \nu \rho }T_{(d)\mu \nu \rho }=24\left(\frac{1}{\mathrm{\Sigma }_d^{}}\right)^2b_{(d)}^\mu b_{(d)\mu }.$$
(25)
Writing the other two terms in a similar way, the simplicial teleparallel action will be

$$S=\frac{1}{16\pi G}\underset{\mathrm{dis}}{}\left(\frac{b_d^2}{\mathrm{\Sigma }_d^{}}\right)\mathrm{\Sigma }_d,$$
(26)
where $`b_d^2`$ denotes the projected Burgers vector parallel to the hinge, and $`\mathrm{\Sigma }_d`$ is the area of this dislocation triangle, or hinge.

On the other hand, the simplicial Einstein-Hilbert action of general relativity is

$$S=\frac{1}{8\pi G}\underset{\mathrm{hinge}}{}\epsilon _h\mathrm{\Sigma }_h,$$
(27)
where $`\epsilon _h`$ is the deficit angle associated to each hinge, which is directly related to the curvature of spacetime. Now, up to a surface term, the Einstein-Hilbert action of general relativity is known to be equivalent to the teleparallel action (8). Assuming that the corresponding simplicial versions of the same actions are also equivalent, we can obtain a relation between the angle $`\epsilon _h`$, through which a vector is rotated in relation to its initial direction when parallel transported around a small loop, and the distance $`b_d`$ through which a vector is translated from its original position when parallel transported around a small loop. By comparing Eqs. (26) and (27), this relation is found to be

$$\epsilon _h=\frac{1}{2}\left(\frac{b_d^2}{\mathrm{\Sigma }_d^{}}\right).$$
(28)
Let us now carry out the variation of the simplicial action (26) with respect to the edge lengths $`l_p`$. In the usual application of Regge calculus to a curved spacetime, the typical deficit angle $`\epsilon _h`$ related to each hinge depends in a complicated trigonometric way on the values of numerous edge lengths $`l_p`$. However, as demonstrated by Regge , one can carry out the variation with respect to the edge lengths $`l_p`$ as if the $`\epsilon _h`$ were constants. Similarly, in the teleparallel simplicial gravity, both the projected Burgers vector $`b_d^2`$ and the area of the dual Voronoi polygon $`\mathrm{\Sigma }_d^{}`$ related to each hinge depend also in a complicated trigonometric way on the values of numerous edge lengths $`l_p`$. Because of the relation (28), however, in the same way $`\epsilon _h`$ can be considered as a constant in the variation of the simplicial Einstein-Hilbert action, one can equivalently carry out the variation of the teleparallel simplicial action (26) as if the dimensionless parameters $`(b_d^2/\mathrm{\Sigma }_d^{})`$ were constants. This is the teleparallel version of the result demonstrated by Regge. We thus find

$$\delta S=\frac{1}{16\pi G}\underset{\mathrm{dis}}{}\left(\frac{b_d^2}{\mathrm{\Sigma }_d^{}}\right)\delta \mathrm{\Sigma }_d.$$
(29)
The change in the area of the triangle hinge, on the other hand, is given by

$$\delta \mathrm{\Sigma }_d=\frac{1}{2}\underset{p}{}l_p\delta l_p\mathrm{cot}\theta _{(dp)},$$
(30)
where $`\theta _{(dp)}`$ is the angle in the triangle hinge $`d`$ opposite to the edge $`l_p`$. The simplicial teleparallel field equation in vacuum then reads

$$l_p\underset{dl_p}{}\left(\frac{b_d^2}{\mathrm{\Sigma }_d^{}}\right)\mathrm{cot}\theta _{(dp)}=0,$$
(31)
where the sum is made over all dislocation triangles $`d`$ which have the given edge $`p`$ in common.

The simplicial equation (31) is a set of equations for the edge lengths $`l_p`$, and consequently there will be one simplicial equation for each edge in the lattice. To solve it, initial conditions consisting of informations about some of the edge lengths must be supplied. Then, from inputs expressing conditions on the torsion, that is, on the Burgers vector associated to each hinge, one can determine the remainder of the edge lengths, and consequently the geometrical properties of the simplicial Weitzenböck manifold. This is quite similar to simplicial general relativity, where the inputs are conditions on the curvature, that is, on the deficit angle associated to each hinge. It should be remarked, however, that despite being as numerous as the edges, the simplicial equations are not able in general to determine all edge lengths. The problem is that there are relations between these equations that prevent them from being independent, and in consequence, they cannot determine all the details of the largely arbitrary lattice. Therefore, to prepare a real computer program based on Regge calculus, one has to supply the computer not only with the simplicial equation and initial conditions, but also with definite algorithms to remove all the arbitrariness related to the lattice being used .

## 4 Final Remarks

We have considered in this paper the Weitzenböck geometry as the limit of a suitable sequence of discrete lattices, the interior of each simplex being assumed to be flat, and the torsion localized in the two-dimensional dislocation triangles (hinges) of the lattice. The information about the metric properties is codified in the link lengths $`l_p`$ between any pair of vertices. Furthermore, from the fact that a parallel transported vector undergoes a translation from its original position as it is transported along the perimeter of the Voronoi polygon, we have found the simplicial torsion. Analyzing the infinitesimal translations in flat lattices, the translational group due to torsion was also found. Then, by using the simplicial torsion, we have constructed the simplicial version of the teleparallel action, and finally, by varying the simplicial action with respect to the edge lengths, we have found the simplicial field equations in vacuum.

In the simplicial Einstein-Cartan approach, the fermions act as a source of torsion, and the Burgers vector couples to the matter term. In the absence of matter, there is no dislocation on the lattice, and the Burgers vector is consequently zero. In this case, the simplicial field equations reduce to the Regge’s equation of general relativity. On the other hand, in our approach, the geometrical properties of the vacuum simplicial Weitzenböck manifold is replaced by the lengths $`l_p`$ of the edges, which means that the variation of the simplicial action is to be made with respect to $`l_p`$ as if both the Burgers vector and the area of the Voronoi dual polygon were constants. The corresponding simplicial field equations turns out to be the teleparallel equivalent of the Regge’s general relativity equations. It should be remarked that in this approach, even in the presence of matter, the Burgers vector does not couple to matter, and the variation is made only with respect to $`l_p`$. Furthermore, differently from the simplicial Einstein-Cartan approach, in the absence of matter, the Burgers vector does not need to vanish, a property that reflects the fact that, in teleparallel gravity, torsion is a propagating field. Due to its gauge structure, teleparallel gravity turns out to be quite similar to the other known gauge theories, and depending on the problem to be considered, it can present several formal advantages in relation to general relativity. In this connection, we hope that these results can be useful for numerical calculations in different contexts like gravitation, cosmology, as well as quantum gravity.

The authors would like to thank Yu. N. Obukhov for useful comments. They would like to thank also FAPESP-Brazil, CNPq-Brazil and CAPES-Brazil for financial support.

## References


text:
# QC-DMRG study of the ionic–neutral curve crossing of LiF

## I Introduction

The development of the complete active space self-consistent field (CASSCF) method by Björn Roos’ group roos1  was a milestone in the development of electronic-structure methods effecting a rigorous treatment of electron correlation in molecules. In particular in the case of nearly degenerate states, i.e., in regions of the potential curve, where static correlation prevails, a CASSCF is almost indispensable for a good zero-order description of the electronic wave function, which usually is subsequently refined by methods like MRCI (multi-reference CI) or CASPT2 (second order perturbation theory based on a CAS reference state)anderson1 ; anderson2 . The latter methods focus on dynamic correlation and are mandatory for achieving quantitative agreement with experiment. A frequently studied test system for the quantitative calculation of electron correlation effects in molecules is the ionic–neutral avoided crossing in the potential curves of alkaline halogenides, in particular of LiF kahn ; botter ; werner ; spiegelmann1 ; spiegelmann2 ; bauschlicher ; nakano ; finley1 ; finley2 . The goal of these benchmark studies is the development of a computational protocol which provides a globally accurate description of the system even though the wave functions change dramatically transversing the avoided crossing. New ab initio methods for the treatment of correlation should prove to provide a satisfactory description of the two states in question, and the present paper is devoted to the application of the quantum-chemistry density matrix renormalization group (QC-DMRG) to calculate the potential energy curve and the dipole-moment functions in the vicinity of the ionic–covalent avoided crossing in LiF.

Since its first application on the water molecule white3 ; white4  the QC-DMRG algorithm has become an alternative candidate to treat the electron–electron correlation in atoms and molecules in a rigorous way. The method has already been applied successfully to calculate the ground state energy of various molecules containing up to 57 orbitals mitrushenkov ; chan ; legeza , demonstrating the capability of the method to provide the Full-CI results. The general trend of the accuracy of the first and second excited states calculated by the method and its strong connection to the structure of the reduced subsystem density matrix has also been studied in detail on molecules with various fraction of filling and orbitals legeza . Although results of DMRG calculations seem promising, it is still an open question to determine the stability and performance of the new method for systems in which the wave function character changes as a function of bond length, especially in the region of an avoided crossing.

In order to provide a benchmark test of the QC-DMRG algorithm for an ionic–neutral potential curve crossing, we have calculated the two lowest $`{}_{}{}^{1}\mathrm{\Sigma }_{}^{+}`$ states of LiF. This system has been subject of various earlier theoretical studies kahn ; botter ; werner . Kahn, Hay and Shavitt kahn  calculated the four lowest $`{}_{}{}^{1}\mathrm{\Sigma }_{}^{+}`$ states using the configuration-interaction (CI) methods. The dipole moment function for the lowest $`{}_{}{}^{1}\mathrm{\Sigma }_{}^{+}`$ states was studied by Werner and Meyer werner  using MCSCF wave functions. The remaining discrepancy between their results and the empirical estimate of Grice and Herschbach grice  was finally resolved by Bauschlicher and Langhoff who have employed full configuration interaction calculations to define a protocol using an MRCI approach based on carefully constructed CASSCF orbitals, which was found to satisfactorily represent the FCI potential and dipole moment curves for the two lowest $`{}_{}{}^{1}\mathrm{\Sigma }_{}^{+}`$ states of LiF. Problems encountered in the application of CASPT2 spiegelmann1 ; spiegelmann2  have been recently resolved on occasion of the development of multi-state CASPT2 finley1 ; finley2 .

Our aim in this paper is to assess the stability of the QC-DMRG method in the region of an avoided crossing and show that QC-DMRG provides the FCI energy within an error set up in advance of the calculation for all bond lengths. Taking the dipole moment as an example, we present a general QC-DMRG procedure to obtain expectation values of first order-properties for the ground and excited states in molecules using the DMRG method. To the best of our knowledge, this is the first time that excited-state data and properties have been calculated for a molecule in the framework of ab initio QC-DMRG.

The setup of the paper is as follows. In Sec. II we briefly describe the main steps of DMRG and the details of the numerical procedure used to determine the appropriate ordering and target state. Sec. III contains the numerical results and analysis of the observed trends of the numerical error. The summary of our conclusions is presented in Sec. IV.

## II Numerical procedure

Detailed description of the DMRG algorithm can be found in the original papers white1 ; white2 ; xiang ; erick  and its application in the context of quantum chemistry is summarized in three recently published papers mitrushenkov ; chan ; legeza . Therefore, we present only the most important formulas and definitions that are relevant to the question of current interest.

### II.1 Hamilton operator

In the context of quantum chemistry a one-dimensional chain that is studied by DMRG is built up from the molecular orbitals that were obtained, e.g., in a suitable mean-field or MCSCF calculation. The electron–electron correlation is taken into account by an iterative procedure that minimizes the Rayleigh quotient corresponding to the Hamiltonian describing the electronic structure of the molecule, given by

$$=\underset{ij\sigma }{}T_{ij}c_{i\sigma }^{}c_{j\sigma }+\underset{ijkl\sigma \sigma ^{}}{}V_{ijkl}c_{i\sigma }^{}c_{j\sigma ^{}}^{}c_{k\sigma ^{}}c_{l\sigma }$$
(1)
and thus determines the full CI wavefunction. In Eq. (1), $`T_{ij}`$ denotes the matrix elements between orthogonal molecular orbitals {$`\varphi _i`$} of the one-particle Hamiltonian comprising kinetic energy and the external electric field of the nuclei, while $`V_{ijkl}`$ stands for the matrix elements of the electron repulsion operator and is defined as

$$V_{ijkl}=d^3x_1d^3x_2\varphi _i^{}(\stackrel{}{x}_1)\varphi _j^{}(\stackrel{}{x}_2)\frac{1}{|\stackrel{}{x}_1\stackrel{}{x}_2|}\varphi _k(\stackrel{}{x}_2)\varphi _l(\stackrel{}{x}_1).$$
(2)
### II.2 Target state

The desired eigenstate of the Hamiltonian that one wants to calculate is called the the target state in the context of DMRG. The representation of such state in the DMRG procedure is derived from an arrangement of molecular orbitals in a linear chain, which in turn is divided into smaller subsystems and the wave function of the molecule is built up from the linear combination of basis states representing these subsystems.

According to Fig. 1 the structure of the subsystems that is called superblock configuration is defined as $`B_LB_R`$, where $`B_L`$ and $`B_R`$ represents a block containing $`l`$ and $`r`$ molecular orbitals, respectively, and the $``$ denotes an orbital, in DMRG terminology a quantum site with $`q`$ degrees of freedom. In our case $`q`$ is equal to four, enumerating the doubly occupied, spin up, spin down and empty orbital situation. Since the number of molecular orbitals ($`N`$) is constant, it can be expressed as $`l+r+2=N`$. The $`B_L`$ block is represented by $`M_L`$ so-called renormalized block basis states ($`M_Lq^l`$), and each block state represents a special distribution of a given number of electrons with up and down spins on the $`l`$ orbitals. The same holds for $`B_R`$ with $`M_R`$ block states.

In order to recover interactions of electrons in orbitals that are far away from each other in the chain and include their contribution to the correlation energy, the size of the left block is increased as long as $`lN3`$ and the length of the right block is decreased so that $`r+l+2=N`$ always holds. This iterative procedure is repeated in the reverse way as well, until $`r=N3`$ and $`l=1`$ as is shown in Fig. 1. This sweeping procedure implies that in each DMRG iteration step the Hamilton operator is constructed on a given superblock configuration and the wave function of the molecule is built up from the linear combination of the subsystem basis states with coefficients determined by diagonalizing the superblock Hamilton operator. If $`|I`$ and $`|J`$ denote basis states for $`B_L`$ and $`B_R`$ subsystems, respectively, then the $`\beta `$th eigenstate is written as

$$\mathrm{\Psi }_\beta =\underset{I,J}{\overset{M_Lq,M_Rq}{}}\psi _{I,J}^\beta |IJ,|IJ=|I|J,$$
(3)
where $`\psi _{I,J}^\beta `$ is determined by diagonalization of the superblock Hamiltonian. In the simplest situation, the target state of the DMRG method that we want to calculate is one of the eigenstates of the Hamilton operator and can be usually determined with a good accuracy if the eigenstates are well separated.

As second key ingredient of the DMRG method is the selection of the block states for a subsequent iteration step. The $`M_L^{\mathrm{new}}M_Lq`$ block states are chosen from the eigenstates ($`\omega _\alpha `$) of the reduced density matrix of the $`B_L`$ subsystem, that is constructed for the target state as

$$\rho _{I,I^{}}^\beta =\underset{J}{}\psi _{I,J}^\beta \psi _{I^{},J}^\beta .$$
(4)
The error of the truncation procedure is measured by means of the deviation of the total weight of the selected states from unity which is defined as

$$TRE=1\underset{\alpha =1}{\overset{M_L^{\mathrm{new}}}{}}\omega _\alpha .$$
(5)
As is was shown in Ref. legeza,  the accuracy of the DMRG calculation can be controlled by keeping the truncation error below a given treshold $`TRE_{max}`$ and the number of block states above a minimum value $`M_{min}`$ which avoids the iterative procedure being trapped by local attractors.

It is thus evident, that the construction of the target state has strong effect on the structure of the subsystem density matrix, on the block states used during all the subsequent iteration steps and on the converging properites of the DMRG method. If the target state does not contain those basis states that are important to represent the desired electronic configuration at a given bond length, the method can converge to a wrong state by loosing the optimum structure of the target state. This has long been confirmed by various DMRG studies and the problem can be solved by constructing target states by coherent superposition of more eigenstates, in which case

$$\mathrm{\Psi }_{Target}=\underset{\beta }{}\omega _\beta \underset{I,J}{\overset{M_Lq,M_Rq}{}}\psi _{I,J}^\beta |IJ.$$
(6)
The weights are usually taken as $`\omega _\beta =1`$ for all $`\beta `$.

Another possibility to construct block states for the subsequent iteration step is first constructing the reduced subsystem density matrices for all eigenstates independently and than add them up, in which case the density matrix for an incoherent target states is defined as

$$\rho _{I,I^{}}=\underset{\beta }{}\omega _\beta \underset{J}{}\psi _{I,J}^\beta \psi _{I^{},J}^\beta $$
(7)
where again, $`\omega _\beta =1`$ could be introduced. The construction of coherent or incoherent superpositions for targeting several excited states simultaneously is the the DMRG counterpart of the construction of averaged-states orbitals in a CASSCF calculation in order to obtain an optimal description of several many-particle states at the same time.

### II.3 Identifying the energy levels

In the QC-DMRG algorithm block states representing a given number of electron with up and down spins are identified with $`N_{up}`$ and $`N_{down}`$ quantum numbers. These are used in order to select out the proper combination of block basis states for the total system described in a given $`m_s=N_{up}^{TOT}N_{down}^{TOT}`$ spin sector. In a straightforward application of the DMRG method the first few eigenvalues of each $`m_s`$ spin sector are determined and the classification of the singlet, triplet, quintet etc. levels can be accomplished based on the degeneracy of the levels. It is, however, often difficult to determine whether two close-lying energy calculated in two different $`m_s`$ sectors are two components of the same level or not. This can be resolved by classifying the block states with respect to the irreducible representations of as many symmetry groups as possible in order to make use of their direct product in targeting the right quantum states.

In our present implementation we use apart from the particle number operator and the $`\widehat{S}_z`$ operator also the spin reflection operator, which enables us to separate the triplet manifold from the singlet manifold by targetting the states of appropriate parity of their spin part. Obvious extensions in future work would be the implementation of the point-group symmetry of the molecule and the $`\widehat{S}^2`$ operator.

### II.4 Dipole moment function

In the DMRG procedure the expectation value of the one electron operators can be calculated from the one-particle density matrix according to

$$A=TR(\rho A),$$
(8)
where $`A`$ is an $`N`$ by $`N`$ matrix of the operator for a first-order property, in the same one-particle basis that was used to construct the original $`T_{ij}`$ and $`V_{ijkl}`$.

Once the target state was obtained, the one particle subsystem reduced density matrix $`\rho `$ can be formed for any $`B_L`$ configuration as

$$\rho _{ij}=\mathrm{\Psi }_{Target}|\underset{\sigma }{}c_{i\sigma }^{}c_{j\sigma }|\mathrm{\Psi }_{Target}$$
(9)
where $`i`$, $`j`$ denote sites in the left block. The one-particle density matrix for the right block is determined in a similar way. If $`i`$ is in the left block and $`j`$ in the right block, then $`\rho _{ij}`$ is constructed from the one-particle operators of the two blocks.

### II.5 Basis states

Comparing with the benchmark full-CI calculation of Bauschlicher and Langhoff bauschlicher  we have correlated six electrons of the LiF molecule by the QC-DMRG method on a chain built up from 25 CASSCF orbitals. The active space used to determine the latter contains two $`a_1`$ orbitals and no $`b_1,b_2`$ or $`a_2`$ orbitals. The MOLPRO program MOLPRO  was used to prepare the $`T_{ij}`$ and $`V_{ijkl}`$ matrix elements in this basis.

The Gaussian basis set used for lithium was derived from the (9$`s`$) primitive set of Huzinaga huzinaga , supplemented by the (4$`p`$) functions optimized for the $`{}_{}{}^{2}P`$ state as in Ref. dunning1, . The $`s`$ and $`p`$ primitives are contracted (5211) and (31), respectively. The F basis set is the Dunning Dunning  \[$`4s2p`$\] contraction of the Huzinaga huzinaga  ($`9s5p`$) primitive set. To describe $`F^{}`$, a diffuse 2$`p`$ and a 3$`d`$ polarization function are added; the exponents are 0.08 and 1.4, respectively.

### II.6 Ordering molecular orbitals

It has become evident that the efficiency and accuracy of the QC-DMRG method depends strongly on the ordering of the orbitals erick ; chan ; legeza . Since this question is still an open field of research, we have repeated our previous calculations on H2O, CH2 and F2 molecules in order to determine a strategy for the best ordering for LiF.

We have applied various algorithms which reorder the row and column indices of a sparse matrix in a way such that off-diagonal elements are moved closer to the diagonal or to one corner of the matrix. Extending the work of Chan and Head-Gordon chan , we have included a criterion based on the Fock operator as well as their originally proposed criterion based on $`T_{ij}`$. Thus we applied the reordering algorithms to the

$$F_{ij}=T_{ij}+\underset{koccupied}{}(4V_{ikkj}2V_{ikjk})$$
(10)
matrix in order to include some components of the electron–electron interaction term as well. In the reordering process, we have neglected terms of $`F_{ij}`$ below a certain threshold in order to pick up only the most important components. Of course, this procedure is useful only in the case of orbitals differing from Hartree–Fock orbitals, because for the latter $`F_{ij}`$ is diagonal.

In agreement with the work of Chan and Head-Gordon we have found that a particularly satisfactory ordering can be achieved by using the Cuthill-McKee method cuthill1 ; cuthill2 . As a benchmark test, in case of F2 molecule with $`TRE_{max}=10^{10}`$ and $`M_{min}=64`$ parameter sets a $`10^6`$ in absolute error of the ground state energy was reached with $`M_{max}=950`$–1100 states, in contrast to our previous results legeza  when the same accuracy was reached with 1700–1800 block states. In addition, the number of sweeps was reduced by a factor of two. Similar results were found in the other test cases as well. Thus we can conclude that moving the off-diagonal elements closer to the diagonal with the Cuthill-McKee algorithm reduces the number of block states and accelerates the speed of convergence. It is worth to note, that this protocol is only expected to give good results if a mean-field description of the system is reasonable, i.e., in weakly correlated cases.

Based on our observations, we have applied the Cuthill-McKee method on the one-electron $`F_{ij}`$ interaction matrix to determine the ordering configuration for LiF for all the different bond lengths. We have found the same ordering at both sides of the avoided crossing; the orbital ordering which we used in our calculations is detailed in Table 1.

### II.7 Controlling numerical accuracy

It has been shown in Ref. legeza,  that the accuracy of the QC-DMRG method can be controlled by method which we called dynamic block state selection (DBSS) approach, whereby the desired accuracy can be predetermined in advance of the calculations. Based on the Full-CI energies calculated at several points on the potential curve we can infer that the smallest value of the energy gap close to the avoided crossing is in the order of $`10^3`$, thus it is sufficient to obtain an accuracy of $`10^4`$ in the absolute error of the energy levels. In case of the LiF molecule represented with the given basis states this means a relative error of $`10^6`$, thus the parameter that controls the maximum value of the truncation error has been set to $`10^7`$. For the minimum number of block states ($`M_{min}`$) a few hundred states would be sufficient.

We have made several test calculations with the above parameter set and found that the relative error indeed converged to $`10^6`$. As an example of the linear relationship between the relative error and the truncation error we have plotted our results obtained for various values of $`TRE_{max}`$ parameter close to the avoided crossing ($`R=11.5`$ a.u.) in Fig. 2.

On the other hand, in order to provide a better benchmark test, we have also used a smaller value of $`TRE_{max}`$ for most of our calculations. We have set $`TRE_{max}`$ to $`10^9`$ which ensures an absolute error of $`10^7`$ for the lowest energy state of a given $`m_s`$ spin sector. The accuracy of the excited state energies, on the other hand, can depend strongly on other parameters and the construction of the target state which will be examined in detail in the next section.

## III Numerical results

We have carried out a detailed DMRG study of the absolute error of the ground and several excited state energies and the dipole moment as a function of bond length, focusing on the avoided crossing, where the wavefunction and also the convergence properties of DMRG is expected to change rapidly.

### III.1 Ground state

According to our previous study legeza  first we ran a calculation with $`M_{min}=164`$ block states and repeated the same calculation with $`M_{min}=64`$. We have found that using the Cuthill-McKee reordered orbital configuration the desired accuracy was achieved with the smaller $`M_{min}`$ value as well, thus we have carried out all of our calculations with the latter value. This in fact sped up the calculation significantly reducing the computational time to an order of an hour on a standard PC running at 1.5 GHz.

We have found that the desired accuracy of the ground state was achieved for all bond lengths, even close to the avoided crossing. As an example we have plotted in Fig. 3 the relative error of the ground state energy as a function of the DMRG iteration steps at various bond lengths.

It can be seen that the relative error of the ground state energy converges to $`10^9`$ in all cases. The speed of convergence, however, is slower closer to the avoided crossing as expected be because of the smaller gap and longer coherence length. We have also found that the largest numbers of the block states ($`M_{max}`$) generated dynamically fell in the range of 150–200 at the equilibrium point, while it was slightly larger (400–500) close to the avoided crossing.

### III.2 Excited states

In order to determine higher-lying excited states, we have used the spin flip operator to separate the singlet and triplet components. We have found that the first excited state ($`{}_{}{}^{3}\mathrm{\Pi }`$) is the lowest state of the even spin symmetry sector at small bond distances and exhibits the same convergence property as the ground state. Targeting the second level of the odd spin symmetry sector provided the $`{}_{}{}^{1}\mathrm{\Pi }`$ level at the equilibrium point at $`R=3.05`$ up to six digits, as expected. We have also targeted higher-lying levels to obtain the second $`{}_{}{}^{1}\mathrm{\Sigma }_{}^{+}`$ state, but the convergence of the method was much slower.

Targeting the second level of the even spin sector for increasing bond lengths, we have found that the target state can be lost when $`R`$ is close to the avoided crossing. This is, in fact, not unexpected, and we made use of coherent and incoherent target states in order to resolve the problem. In addition, to provide better stability of DMRG it is advantageous to use larger values of $`M_{min}`$, thus we have set it to 200–300. Using the incoherent target states method, the $`{}_{}{}^{1}\mathrm{\Sigma }_{}^{+}`$ state was also determined within an accuracy of $`10^7`$ for all bond lengths. Our result for the obtained potential curve is plotted on Fig. 4, which agrees up to six digits with the Full-CI result, also given in Table 2.

Bauschlicher and Langhoff have pointed out that a careful selection of the CASSCF space used in the determination of the orbitals for the MRCI treatment is mandatory in order to get close agreement with FCI results. By contrast, we have found that routine methods for the determination of the orbital basis are adequate in our DMRG treatment. Indeed, Hartree–Fock orbitals yielded practically the same results, corroborating the view that DMRG treatments can be effectively converged to the Full CI result. We have also calculated the energy levels of the $`m_s=\pm 1,2`$ sectors and found that the the residual splitting of the $`m_s=0,1,1`$ components of the triplet level was as low as $`10^{10}`$ a.u.

### III.3 Dipole moment function

We have calculated the one-particle density matrix and the dipole moment for the various bond lengths. The dipole moment function is obtained as a smooth curve close to the Full-CI result. Note that especially the determination of the dipole moment curve in the vicinity of the avoided crossing proved very difficult in case of approximate methods of standard quantum chemistry. No special parameters are used in the DMRG calculation, i.e., it may be used as a ‘black box’ method, whereas considerable skill is required to choose the appropriate CASSCF parameters necessary to obtain satisfactory orbitals for an MRCI treatment. The absolute error of the dipole moment function was $`10^5`$ at the equilibrium point and the largest error of the order of $`10^3`$ was found at $`R=11.5`$ a.u. Our results for the ground and excited states are shown in Fig. 5 and detailed in Table 3.

### III.4 The stability of structure of the wavefunction

Within the framework of the configuration interaction method the number of Slater determinants included in the treatment is increased systematically in order to achieve a better accuracy. Thus the wavefunction is improved by adding in turn single, double and higher excitations. On the other hand, the coupled cluster procedure includes higher excitations in a different fashion, adding excitations of a very limited kind (namely the unlinked clusters) at a very early stage of approximation. By contrast, DMRG takes into account excitations even of higher excitation classes at the very beginning, picking up the most important ones by minimizing the energy. This means that if the accuracy of the calculation is lowered, the structure of the wave function is retained in essence. To demonstrate this, we have recalculated the ground state energies and the dipole moment with $`TRE_{max}=10^6`$ and found that the dipole moment function is still a continuous function even close to the avoided crossing. The relative error of the ground state energy was found to converge to $`10^5`$ and the dipole moment to $`10^4`$ at $`R`$=11.5 a.u. Repeating the same calculation by cutting the parameters drastically and using $`M_{min}=32`$ and $`TRE_{max}=10^4`$, the dipole moment is still a continuous curve but it deviates more significantly from the FCI results especially close to the avoided crossing (Fig. 6). This simply means that some of the important components of the wave function are lost at the very beginning, which is of particular importance at the avoided crossing.

## IV Summary

We have studied the low-lying energy spectrum of LiF molecule by the quantum chemistry version of DMRG in order to demonstrate the efficiency of the method in the vicinity of an avoided crossing. Besides calculating the ground and several excited states energies, we have obtained the dipole moment function as well. Several technical aspects of the QC-DMRG method were further studied. We have extended the application of the dynamic block state approach and the study of optimal ordering configuration of molecular orbitals.

We have found that reordering the molecular orbitals with the Cuthill-McKee algorithm applied on the $`T_{ij}`$ matrix elements or the Fock matrix the same accuracy compared to an ordering based on the orbital energy can be achieved with a smaller minimum number of block states ($`M_{min}`$). The QC-DMRG procedure selects out a significantly smaller number of block states, $`M_{max}`$, and the number of iteration steps is reduced. In addition, we have shown the efficiency and stability of the dynamic block state selection approach which in fact reduces the computational time significantly.

It turns out that the desired accuracy of the lowest states of each spin symmetry sector can be achieved for all bond lengths by targeting that particular state. On the other hand, calculating higher-lying levels close to the avoided crossing, coherent or incoherent superpositions of target states have to be constructed in order to provide stability and convergence. Since this has no significant effect on calculations far away from the avoided crossing where the energy gap is large, this method can be used for the whole range of bond lengths.

The dipole moment calculated by DMRG can also be determined with good accuracy for all bond lengths and in fact it is a continuous curve even close to the avoided crossing. We have found that adjusting the desired accuracy of the calculation affects the accuracy the dipole moment, but the dipole moment function remains a continuous curve. This demonstrates the power of DMRG in quantum chemistry, since the structure of wavefunction does not change significantly for lower accuracy, namely the most important configurations are picked up even with lower accuracy.

As far as the technical questions are considered, using reordered orbitals and the DBSS approach QC-DMRG calculation time was found to be within the order of magnitude of the FCI calculation if point-group symmetries are not used. Although the point group symmetry is not built in our present implementation of the DMRG method, the structure of the $`V_{ijkl}`$ matrix reflects the symmetry, and the number of nonzero matrix elements is reduced significantly.

###### Acknowledgements.

This research was supported in part by the Fonds der Chemischen Industrie and the Hungarian Research Fund (OTKA) Grant No. 30173 and 32231. The authors also thank Christian Kollmar for providing FCI results for the dipole moment function.