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Physical Review A

N Completeness, N Representability, and Geminal Expansions

Mary Beth Ruskai

Published Mar 1, 1972• 14 citations
Publisher

Abstract

The complete solution is presented for the $N$-completeness problem, i.e., the problem of determining when a set of $p$-particle functions generates symmetric or antisymmetric functions without applying a symmetrizing or antisymmetrizing operator. Then it is shown that a symmetric or antisymmetric function has finite 2 rank if, and only if, it has finite 1 rank. Finally, the relation between $N$ representability of $N$ completeness is discussed.

DOI
10.1103/physreva.5.1336

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Physical Review•Jul 29, 1966•67 citations
The complete solution is presented for the NNN-completeness problem, i.e., the problem of determining when a set of ppp-particle functions generates symmetric or antisymmetric functions without applying a symmetrizing or antisymmetrizing operator. Then it is shown that a symmetric or antisymmetric function has finite 2 rank if, and only if, it has finite 1 rank. Finally, the relation between NNN representability of NNN completeness is discussed.
The NNN-representability problem is approached by considering geminal product expansions of symmetric and antisymmetric functions. The NNN-completeness problem, i.e., the problem of determining when a set of geminals is a suitable basis for expanding symmetric or antisymmetric NNN-particle functions, is considered. New necessary conditions are given for both NNN-completeness and NNN-representability. In some cases, one can also obtain sufficient conditions; examples of such cases are discussed. The circumstances under which a density matrix can be derived from two or more different functions are also treated. Finally, extensions to higher order are also mentioned.
A function η(i1, …, if) of ƒ quantities i, varying over the finite range i = 1,2, …, n, is usually called an n-dimensional tensor of rank ƒ. Any permutation p: 1 → 1, … , ƒ → ƒ… changes this tensor into a tensor pη according to the equation pη(i1, ...,if) = η(i1', ...,if')Thus the permutation p appears as a linear operator p in the n-dimensional space Σ = Σn,ƒ of all n-dimensional tensors of rank ƒ, η is symmetric if pη = η for all permutations p, it is antisymmetric if pη δp.η where δp = + 1 for the even and — 1 for the odd permutations.
A method is given for obtaining the density matrix or matrices, expressible in terms of a given set of spin geminals, which are as nearly NNN representable as possible. A measure of NNN representability is introduced as the norm of the antisymmetric component of a normalized wave function leading to the density matrix. An error estimate is given for the maximum deviation of an energy calculated with the density matrix from that calculated with an antisymmetric wave function. Linear variational parameters may occur in the density matrix, and their number can be increased at the expense of NNN representability. Implementation of the method requires diagonalization of a large matrix, and the consequences of truncation are considered. The method is also related to the problem of the exact NNN representability of a given density matrix.
In this paper we prove some theorems about the n-representability problem for reduced density operators. The first theorem (Theorem 6) sharpens a theorem proved by Garrod and Percus. Let Tnp be the set of all n-representable p-density operators. Then a density operator Dp belongs to Tnp¯ (the bar indicates the closure with respect to a certain topology) if and only if Tr (DpBp) ≥ 0 for all bounded self-adjoint p-particle operators Bp, such that their n-expansion (pn)ΓpnBp≡ ∑ i1<…<ipBp(i1…ip)is a positive operator in n-particle space. Moreover, it is shown that Tnp¯ is the closed convex hull of the exposed points of Tnp of finite one-rank (Theorem 9). A more practical version of this theorem may be formulated in the following manner (cf. Theorem 8). Consider the set γp of subspaces of the n-particle space, occurring as an eigenspace to the deepest eigenvalue of a bounded n-particle operator which is the n expansion of some p-particle operator. Choose from every element of γp one (and only one) vector (function) and form the corresponding reduced p-particle operator. Tnp¯ is the closed convex hull of all these p-density operators (cf. Theorem 9). For p = 1, this theorem reduces to Coleman's theorem about the n representability of the 1 matrix.
The minimum parameterization of the wave function is derived for the time-independent many-body problem. In this parameterization all electrons and electron pairs are indistinguishable which eliminates the exponential scaling with the number of particles plaguing all other correlation methods. An exponential scaling shown to stem from the expansion of the wave function in one-particle basis sets. It is demonstrated that using a geminal basis with a skew-symmetric orthogonal coefficient matrix, which fulfill a Lie algebra, the parameterization of the exact wave function becomes independent of the number of particles and only scale quadratic with the number of basis functions in the optimized basis and quartic in an arbitrary basis. The resulting antisymmetrized geminal power wave function is shown to fulfill the necessary and sufficient conditions for the exact wave function, treat all electrons and electron pairs as indistinguishable and be the most compact representation of the exact wave function possible. The number of parameters in the antisymmetrized geminal power wave function is exactly the same number of parameters as in the two-particle reduced density matrix thereby showing that these representations are equivalent just like the representations for a one-particle Hamiltonian. A detailed discussion of how the most compact wave function can be derived in general is also presented along with different geminal ansatze and sufficient closure relations. Due to the breaking of the scaling wall for the exact wave function it is expected that, if a general set of constraints can be found, even systems of biological relevance can be treated exactly in the future.
For a quantum-mechanical system of NNN identical fermions, the NNN-representability problem is the problem of recognizing whether, for a given pth-order reduced density matrix ${\ensuremath{\Gamma}}^{(p)}(12\ensuremath{\cdots}p|{1}^{\ensuremath{'}}{2}^{\ensuremath{'}}\ensuremath{\cdots}{p}^{\ensuremath{'}})$, there exists an antisymmetric NNN-particle wave function $\ensuremath{\Psi}(12\ensuremath{\cdots}N)$ such that ${\ensuremath{\Gamma}}^{(p)}(12\ensuremath{\cdots}p|{1}^{\ensuremath{'}}{2}^{\ensuremath{'}}\ensuremath{\cdots}{p}^{\ensuremath{'}})=({N}{p})\ensuremath{\int}\ensuremath{\Psi}(12\ensuremath{\cdots}N)\ifmmode\times\else\texttimes\fi{}{\ensuremath{\Psi}}^{*}({1}^{\ensuremath{'}}{2}^{\ensuremath{'}}\ensuremath{\cdots}{p}^{\ensuremath{'}},p+1\ensuremath{\cdots}N){d}_{{\ensuremath{\tau}}_{p+1}}\ensuremath{\cdots}{d}_{{\ensuremath{\tau}}_{N}}$. It is shown that if the Hamiltonian of a system is time-reversal invariant, and the number of particles, NNN, is even, the necessary and sufficient condition that an approximate first-order density matrix corresponding to a nondegenerate energy eigenstate be NNN-representable is that its natural spin-orbital occupation numbers be equal in pairs.