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The Journal of Chemical Physics

A note on perturbation-adapted perturbation theory

Péter R. Śurján, Dóra Kőhalmi, Ágnes Szabados

Published Feb 25, 2022• 4 citations
Publisher

Abstract

The partitioning introduced recently by Knowles [J. Chem. Phys. 156, 011101 (2022)] is analyzed and its connections with the Adams partitioning and the Davidson-Kapuy partitioning are discussed. Davidson's partitioning is reformulated using the second quantized formalism. A relation is pointed out between the Knowles condition for the many-body perturbation theory zero order Hamiltonian and the CEPA0 equations.

DOI
10.1063/5.0085350

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The partitioning introduced recently by Knowles [J. Chem. Phys. 156, 011101 (2022)] is analyzed and its connections with the Adams partitioning and the Davidson-Kapuy partitioning are discussed. Davidson's partitioning is reformulated using the second quantized formalism. A relation is pointed out between the Knowles condition for the many-body perturbation theory zero order Hamiltonian and the CEPA0 equations.
Background There are two stages in the study of perturbation theory and related techniques (although they are mixed intimately in most derivations in the literature). The first is the formal development , carried out in terms of the total Hamiltonian and total wave function (and total zero-order wave function), without attempt to express anything in terms of one- and two-body quantities (components of Ĥ, orbitals, integrals over orbitals etc.). We can make a considerable amount of progress in this way before considering the detailed form of Ĥ. The second is the many-body development , where all expressions are obtained in terms of orbitals (one-electron states) and oneand two-electron integrals. We shall try to keep these separate for a while and begin with a consideration of formal perturbation theory. Another aspect of the study of many-body techniques is the large variety of approaches, notations and derivations that have been used. Each different approach has contributed to the lore and the language of many-body theory, and each tends to illuminate some aspects better than the other approaches. If we want to be able to read the literature in this field, we should be familiar with several alternative formulations. Therefore, we shall occasionally derive some results in more than one way and, in particular, we shall derive the basic perturbation-theory equations and their many-body representations in several complementary ways. Classical derivation of Rayleigh–Schrödinger perturbation theory The perturbation Ansatz We begin with a classical textbook derivation of formal Rayleigh–Schrödinger perturbation theory (RSPT).
The second-order multireference perturbation theory employing multiple partitioning of the many-electron Hamiltonian into a zero-order part and a perturbation is formulated in terms of many-body diagrams. The essential difference from the standard diagrammatic technique of Hose and Kaldor concerns the rules of evaluation of energy denominators which take into account the dependence of the Hamiltonian partitioning on the bra and ket determinantal vectors of a given matrix element, as well as the presence of several two-particle terms in zero-order operators. The novel formulation naturally gives rise to a “sum-over-orbital” procedure of correlation calculations on molecular electronic states, particularly efficient in treating the problems with large number of correlated electrons and extensive one-electron bases. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 395–401, 1999
James' effective Hamiltonian method has been extensively adopted to investigate largely detuned interacting quantum systems. This method only corresponds to the second-order perturbation theory and cannot be exploited to treat problems which should be solved by using the third- or higher-order perturbation theory. In this paper, we generalize James' effective Hamiltonian method to the higher-order case. Using the method developed here, we reexamine two recently published examples [L. Garziano et al., Phys. Rev. Lett. 117, 043601 (2016); Ken K. W. Ma and C. K. Law, Phys. Rev. A 92, 023842 (2015)]; our results turn out to be the same as the original ones derived from the third-order perturbation theory and adiabatic elimination method, respectively. For some specific problems, this method can simplify the calculating procedure and the resultant effective Hamiltonian is more general.