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International Journal of Quantum Chemistry

Consistent propagator approximations

Brian Weiner

Published Jul 1, 1985• 3 citations
Publisher

Abstract

Abstract A propagator approximation scheme is presented in the context of an abstract*‐algebra approach. The representation theory of such algebras is shown to play a crucial role in the definition of consistent approximations, i.e., approximate propagators based on model time evolutions and states. This procedure places superoperator methods of approximation on a sound Hilbert space footing. A generalization of the Fock vacuum property is introduced which leads to a simplification in the form of the model propagators. Finally a concrete example is considered that fulfills the conditions developed in this article showing that a consistent approximation to the electron propagator results in the Hartree–Fock–Boguliubov equations.

DOI
10.1002/qua.560280106

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Abstract A propagator approximation scheme is presented in the context of an abstract*‐algebra approach. The representation theory of such algebras is shown to play a crucial role in the definition of consistent approximations, i.e., approximate propagators based on model time evolutions and states. This procedure places superoperator methods of approximation on a sound Hilbert space footing. A generalization of the Fock vacuum property is introduced which leads to a simplification in the form of the model propagators. Finally a concrete example is considered that fulfills the conditions developed in this article showing that a consistent approximation to the electron propagator results in the Hartree–Fock–Boguliubov equations.
A general method for constructing bases for operator manifolds for any propagator, which satisfy ``vacuum annihilation conditions'' (VAC's) is developed. This approach is based on the observation that if the transformation of the unperturbed ground state to the correlated ground state is represented as a rotation in the Fock space, the corresponding rotation induced in the basis of the concerned operator space would generate a basis which satisfies VAC's on the correlated ground state. The associated requirements for the Hermiticity of superoperator Hamiltonian would also be met in this new basis. The proposed method is noniterative in that, once the form of the ground-state function is specified, the expansion of the operator manifold satisfying VAC's on the ground state does not require any iterative readjustment. The resultant propagators in this approach are fully linked. It is shown that this theory is equivalent to a propagator formalism in terms of hole- and particle-creation and/or annihilation operators with a modified effective Hamiltonian. The self-consistent electron and polarization propagators are considered as examples, and their underlying perturbative structures are analyzed. The role of density shift operators and higher-rank operators are discussed.
Moment-conserving decoupling procedures for the one-electron Green's function (electron propagator) are investigated. By analysis of one particular system (Hubbard model) it becomes clear that the moment-conserving techniques so far proposed for interacting systems are all special cases of [1, 0], [2, 1], or [3, 2] Padé approximants differing only in which terms they omit, how they define self-consistency, and which operator algebra they utilize. The number of formally conserved moments appears not to be a particularly useful criterion of the accuracy of a decoupling procedure, since a two-moment scheme (Hartree-Fock) may be numerically closer to the exact answer than some three-moment procedures. Use of the complete Padé approximant, as suggested by Lukman and Goscinski for the particle-hole propagator, appears to be the most consistent method.
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.
A general approximation scheme for solving the quantum Liouville equation has been developed and is presented here specifically within the Hartree approximation. This method uses the connection between the density matrix and the Wigner phase-space representations. By use of the Wigner representation the off-diagonal elements of the density matrix are expanded in powers of deviations from the mean momentum value. The time evolution of these deviations is governed by a closed self-consistent set of equations.