Description of quasiparticle and satellite properties via cumulant expansions of the retarded one-particle Green's function

Mayers, Matthew Z.; Hybertsen, Mark S.; Reichman, David R.

doi:10.1103/PhysRevB.94.081109

Title: Description of quasiparticle and satellite properties via cumulant expansions of the retarded one-particle Green's function

Journal Article · Mon Aug 22 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.081109· OSTI ID:1336142

Mayers, Matthew Z. ^[1]; Hybertsen, Mark S. ^[2]; Reichman, David R. ^[1]

Columbia Univ., New York, NY (United States). Dept. of Chemistry
Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials

A cumulant-based GW approximation for the retarded one-particle Green's function is proposed, motivated by an exact relation between the improper Dyson self-energy and the cumulant generating function. We explore qualitative aspects of this method within a simple one-electron independent phonon model, where it is seen that the method preserves the energy moment of the spectral weight while also reproducing the exact Green's function in the weak-coupling limit. For the three-dimensional electron gas, this method predicts multiple satellites at the bottom of the band, albeit with inaccurate peak spacing. But, its quasiparticle properties and correlation energies are more accurate than both previous cumulant methods and standard G0W0. These results point to features that may be exploited within the framework of cumulant-based methods and suggest promising directions for future exploration and improvements of cumulant-based GW approaches.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC00112704; SC0012704

OSTI ID:: 1336142

Alternate ID(s):: OSTI ID: 1328615

Report Number(s):: BNL-112619-2016-JA; PRBMDO; R&D Project: 16068; KC0403020

Journal Information:: Physical Review B, Vol. 94, Issue 8; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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