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Physical Review A

Coupled-cluster method in Fock space. I. General formalism

Leszek Z. Stolarczyk, Hendrik J. Monkhorst

Published Aug 1, 1985• 171 citations
Publisher

Abstract

The problem of finding the spectrum of the Fock-space Hamiltonian \ifmmode \hat{H}\else \^{H}\fi{} for a system of many fermions is analyzed. The quasiparticle formalism is employed, with ``holes'' and ``particles'' defined with respect to some N-particle determinantal wave function (the model vacuum). The basic idea behind the proposed approach is to perform a similarity transformation of Hamiltonian \ifmmode \hat{H}\else \^{H}\fi{}, such that the resulting effective Hamiltonian \ifmmode \hat{G}\else \^{G}\fi{} is, unlike \ifmmode \hat{H}\else \^{H}\fi{}, a quasiparticle-number--conserving operator. It is shown that eigenvalues of \ifmmode \hat{G}\else \^{G}\fi{}, corresponding to small numbers of quasiparticles (0,1,2) can be easily calculated. This is equivalent to finding eigenvalues of \ifmmode \hat{H}\else \^{H}\fi{} for certain states of N, N\ifmmode\pm\else\textpm\fi{}1, and N\ifmmode\pm\else\textpm\fi{}2 particles. The construction of the operator transforming \ifmmode \hat{H}\else \^{H}\fi{} into \ifmmode \hat{G}\else \^{G}\fi{} (the wave operator) stems from an analysis of the structure of the algebra of linear operators acting in a (finite-dimensional) Fock space. The exponential Ansatz for the wave operator is used, resulting in a generalization of the coupled-cluster (CC) method of Coester [Nucl. Phys. 7, 421 (1958)]. The generalized CC equations determining the wave operator, and equations determining the effective Hamiltonian \ifmmode \hat{G}\else \^{G}\fi{}, are presented in a diagrammatic form. An effort has been made to obtain a concise notation for expressing these equations in an algebraic form. Approximation schemes, necessary for practical applications of the proposed method, are also studied.

DOI
10.1103/physreva.32.725

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The problem of finding the spectrum of the Fock-space Hamiltonian \ifmmode \hat{H}\else ^{H}\fi{} for a system of many fermions is analyzed. The quasiparticle formalism is employed, with holes'' and particles'' defined with respect to some N-particle determinantal wave function (the model vacuum). The basic idea behind the proposed approach is to perform a similarity transformation of Hamiltonian \ifmmode \hat{H}\else ^{H}\fi{}, such that the resulting effective Hamiltonian \ifmmode \hat{G}\else ^{G}\fi{} is, unlike \ifmmode \hat{H}\else ^{H}\fi{}, a quasiparticle-number--conserving operator. It is shown that eigenvalues of \ifmmode \hat{G}\else ^{G}\fi{}, corresponding to small numbers of quasiparticles (0,1,2) can be easily calculated. This is equivalent to finding eigenvalues of \ifmmode \hat{H}\else ^{H}\fi{} for certain states of N, N\ifmmode\pm\else\textpm\fi{}1, and N\ifmmode\pm\else\textpm\fi{}2 particles. The construction of the operator transforming \ifmmode \hat{H}\else ^{H}\fi{} into \ifmmode \hat{G}\else ^{G}\fi{} (the wave operator) stems from an analysis of the structure of the algebra of linear operators acting in a (finite-dimensional) Fock space. The exponential Ansatz for the wave operator is used, resulting in a generalization of the coupled-cluster (CC) method of Coester [Nucl. Phys. 7, 421 (1958)]. The generalized CC equations determining the wave operator, and equations determining the effective Hamiltonian \ifmmode \hat{G}\else ^{G}\fi{}, are presented in a diagrammatic form. An effort has been made to obtain a concise notation for expressing these equations in an algebraic form. Approximation schemes, necessary for practical applications of the proposed method, are also studied.
The quasiparticle Fock-space coupled-cluster (QFSCC) theory, introduced by us in 1985, is described. This is a theory of many-electron systems which uses the second-quantisation formalism based on the algebraic approximation: one chooses a finite spin-orbital basis, and builds a fermionic Fock space to represent all possible antisymmetric electronic states of a given system. The algebraic machinery is provided by the algebra of linear operators acting in the Fock space, generated by the fermion (creation and annihilation) operators. The Fock-space Hamiltonian operator then determines the system's stationary states and their energies. Within the QFSCC theory, the Fock space and its operator algebra are subject to a unitary transformation which effectively changes electrons into some fermionic quasiparticles. A generalisation of the coupled-cluster method is achieved by enforcing the principle of quasiparticle-number conservation. The emerging quasiparticle model of many-electron systems offers useful physical insights and computational effectiveness. The QFSCC theory requires a substantial reformulation of the traditional second-quantisation language, by making full use of the algebraic properties of the Fock space and its operator algebra. In particular, the role of operators not conserving the number of electrons (or quasiparticles) is identified.
A detailed and systematic presentation of algebraic and diagrammatic techniques introduced in paper I [L. Z. Stolarczyk and H. J. Monkhorst, Phys. Rev. A 32, 725 (1985)] is given. Performing a similarity transformation of an operator in Fock space, e.g., a Hamiltonian in the generalized coupled-cluster method (see paper I), leads to lengthy algebraic formulas for the linear parameters (amplitudes) of the transformed operator. These formulas can be expressed in a compact form by means of the so-called reduced diagrams. Precise rules are given for constructing such diagrams (related to the so-called directed graphs of the graph theory) and the algebraic expressions corresponding to them. In particular, rules for generating a connected-diagram expansion of the amplitudes of the transformed operator are formulated. Several examples illustrating the use of this diagrammatic-algebraic approach are considered.
The concept of an effective Hamiltonian in Fock space is introduced. It is based on the division of the entire one-particle space into subspaces of ‘‘active’’ and ‘‘inactive’’ orbitals. The effective Fock space Hamiltonian has—for active model states—the same eigenvalues as the full Hamiltonian. The theory outlined in this context differs from that of paper I mainly in a different definition of the ‘‘diagonal part’’ of an operator, and in the fact that the ‘‘quasidegenerate case’’ applies throughout. The separation theorem, and as a consequence the connected diagram theorem, is shown to hold, in a more limited sense though, even for those normalizations where it did not in the context of universal wave and energy operators. Unlike in the theory of the ‘‘universal’’ operators of paper I the Fock space and n-particle Hilbert space approaches with analogous normalizations are no longer equivalent. In particular, the Primas normalization with a fully Lie-algebraic structure does not lead to a connected diagram expansion if it is formulated in n-particle Hilbert space, only so in a Fock space formulation. In n-particle Hilbert space with the present definition of the diagonal part of an operator the normalizations b (‘‘canonical’’) and c (‘‘Primas’’) happen to agree. As an alternative to the construction of the wave and energy operator W and L by perturbation theory the nonperturbative approach is presented as a generalization of the coupled-cluster method, in detail both in the intermediate and in the unitary normalization. In the unitary variant only a linear system for σ (the logarithm of the wave operator) has to be solved in order to get L correct through fifth order in perturbation theory with important contributions of higher orders included. A generalization of the Hartree–Fock method to Fock space theory is outlined, which guarantees stationarity of all (active) eigenstates with respect to one-particle transformations. A generalized electron pair theory is also defined. An analysis of the necessary computational steps shows that the nonperturbative approaches do not require significantly more computational effort than perturbation theory to the corresponding order. As a numerical example the H2 molecule in a small basis is discussed.
The nonperturbative Hamiltonian eigenvalue problem for bound states of a quantum field theory is formulated in terms of Dirac's light-front coordinates and then approximated by the exponential operator technique of the many-body coupled-cluster method. This approximation eliminates any need for the usual approximation of Fock-space truncation. Instead, the exponentiated operator is truncated, and the terms retained are determined by a set of nonlinear integral equations. These equations are solved simultaneously with an effective eigenvalue problem in the valence sector, where the number of constituents is small. Matrix elements can be calculated, with extensions of techniques from many-body coupled-cluster theory, to obtain form factors and other observables.
The nonperturbative Hamiltonian eigenvalue problem for bound states of a quantum field theory is formulated in terms of Dirac's light-front coordinates and then approximated by the exponential-operator technique of the many-body coupled-cluster method. This approximation eliminates any need for the usual approximation of Fock-space truncation. Instead, the exponentiated operator is truncated, and the terms retained are determined by a set of nonlinear integral equations. These equations are solved simultaneously with an effective eigenvalue problem in the valence sector, where the number of constituents is small. Matrix elements can be calculated, with extensions of techniques from standard coupled-cluster theory, to obtain form factors and other observables.
The Hamiltonian eigenvalue problem for bound states of a quantum field theory is formulated in terms of Dirac's light-front coordinates and then approximated by the exponential-operator technique of the standard coupled-cluster method.This approximation eliminates any need for the usual approximation of Fock-space truncation.Instead, the exponential operator is truncated and the terms retained are determined by a set of nonlinear integral equations.These equations are solved simultaneously with an effective eigenvalue problem in the valence sector, where the number of constituents is small.Matrix elements can be calculated, with extensions of techniques from standard coupled-cluster theory.