Large Scale GW Calculations

Govoni, Marco; Galli, Giulia

doi:10.1021/ct500958p

Title: Large Scale GW Calculations

Journal Article · Sat May 30 00:00:00 EDT 2015 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/ct500958p· OSTI ID:1184061

Govoni, Marco ^[1]; Galli, Giulia ^[1]

Institute for Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, United States, Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States

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.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357; FG02-06ER46262; W911NF-12-2-0023

OSTI ID:: 1184061

Alternate ID(s):: OSTI ID: 1221602

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Vol. 11 Journal Issue: 6; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 207 works

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