4.6 Article

Second-Order Many-Body Perturbation Theory: An Eternal Frontier

期刊

JOURNAL OF PHYSICAL CHEMISTRY A
卷 118, 期 4, 页码 655-672

出版社

AMER CHEMICAL SOC
DOI: 10.1021/jp410587b

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资金

  1. U.S. National Science Foundation [CHE-1118616, OCI-1102418]
  2. U.S. Department of Energy [DE-FG02-11ER16211, SciDAC DE-FG02-12ER46875]
  3. Camille & Henry Dreyfus Foundation
  4. Research Corporation for Science Advancement (Scialog)
  5. Japan Science and Technology Agency (CREST)
  6. Direct For Computer & Info Scie & Enginr
  7. Office of Advanced Cyberinfrastructure (OAC) [1102418] Funding Source: National Science Foundation
  8. Direct For Mathematical & Physical Scien
  9. Division Of Chemistry [1118616] Funding Source: National Science Foundation

向作者/读者索取更多资源

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 Schrodinger 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-Schrodinger 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.

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