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

Abstract

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.

Authors:
 [1];  [2];  [1]
  1. Columbia Univ., New York, NY (United States). Dept. of Chemistry
  2. Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1336142
Alternate Identifier(s):
OSTI ID: 1328615
Report Number(s):
BNL-112619-2016-JA
Journal ID: ISSN 2469-9950; PRBMDO; R&D Project: 16068; KC0403020
Grant/Contract Number:  
SC00112704; SC0012704
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 8; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Mayers, Matthew Z., Hybertsen, Mark S., and Reichman, David R.. Description of quasiparticle and satellite properties via cumulant expansions of the retarded one-particle Green's function. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.94.081109.
Mayers, Matthew Z., Hybertsen, Mark S., & Reichman, David R.. Description of quasiparticle and satellite properties via cumulant expansions of the retarded one-particle Green's function. United States. doi:10.1103/PhysRevB.94.081109.
Mayers, Matthew Z., Hybertsen, Mark S., and Reichman, David R.. Mon . "Description of quasiparticle and satellite properties via cumulant expansions of the retarded one-particle Green's function". United States. doi:10.1103/PhysRevB.94.081109. https://www.osti.gov/servlets/purl/1336142.
@article{osti_1336142,
title = {Description of quasiparticle and satellite properties via cumulant expansions of the retarded one-particle Green's function},
author = {Mayers, Matthew Z. and Hybertsen, Mark S. and Reichman, David R.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.94.081109},
journal = {Physical Review B},
number = 8,
volume = 94,
place = {United States},
year = {Mon Aug 22 00:00:00 EDT 2016},
month = {Mon Aug 22 00:00:00 EDT 2016}
}

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Cited by: 3 works
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Works referenced in this record:

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986