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Title: Large scale GW calculations

We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm, which takes advantage of separable expressions of both the single particle Green’s function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. The newly developed technique was applied to GW calculations of systems of unprecedented size, including water/semiconductor interfaces with thousands of electrons.
Authors:
 [1] ;  [1]
  1. University of Chicago, Chicago, IL (United States). Inst. for Molecular Engineering; Argonne National Lab., Argonne, IL (United States). Materials Science Div.
Publication Date:
Grant/Contract Number:
AC02-06CH11357; FG02-06ER46262; W911NF-12-2-0023
Type:
Published Article
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 11; Journal Issue: 6; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1184061
Alternate Identifier(s):
OSTI ID: 1221602