Second-order many-body perturbation theory: An eternal frontier

So Hirata, Xiao He, Matthew R. Hermes, Soohaeng Y. Willow

Research output: Contribution to journalArticle

Abstract

Second-order many-body perturbation theory [MBPT(2)] is the lowest-ranked member of a systematic series of approximations convergent at the exact solutions of the Schrödinger equations. It has served and continues to serve as the testing ground for new approximations, algorithms, and even theories. This article introduces this basic theory from a variety of viewpoints including the Rayleigh-Schrödinger perturbation theory, the many-body Green's function theory based on the Dyson equation, and the related Feynman-Goldstone diagrams. It also explains the important properties of MBPT(2) such as size consistency, its ability to describe dispersion interactions, and divergence in metals. On this basis, this article surveys three major advances made recently by the authors to this theory. They are a finite-temperature extension of MBPT(2) and the resolution of the Kohn-Luttinger conundrum, a stochastic evaluation of the correlation and self-energies of MBPT(2) using the Monte Carlo integration of their Laplace-transformed expressions, and an extension to anharmonic vibrational zero-point energies and transition frequencies based on the Dyson equation.

Original languageEnglish (US)
Pages (from-to)655-672
Number of pages18
JournalJournal of Physical Chemistry A
Volume118
Issue number4
DOIs
StatePublished - Jan 30 2014

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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