Large Scale GW Calculations
Abstract
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:
-
- Institute for Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, United States, Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1184061
- Alternate Identifier(s):
- OSTI ID: 1221602
- Grant/Contract Number:
- AC02-06CH11357; FG02-06ER46262; W911NF-12-2-0023
- Resource Type:
- Published Article
- Journal Name:
- Journal of Chemical Theory and Computation
- Additional Journal Information:
- Journal Name: Journal of Chemical Theory and Computation Journal Volume: 11 Journal Issue: 6; Journal ID: ISSN 1549-9618
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Govoni, Marco, and Galli, Giulia. Large Scale GW Calculations. United States: N. p., 2015.
Web. doi:10.1021/ct500958p.
Govoni, Marco, & Galli, Giulia. Large Scale GW Calculations. United States. https://doi.org/10.1021/ct500958p
Govoni, Marco, and Galli, Giulia. Sat .
"Large Scale GW Calculations". United States. https://doi.org/10.1021/ct500958p.
@article{osti_1184061,
title = {Large Scale GW Calculations},
author = {Govoni, Marco and Galli, Giulia},
abstractNote = {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.},
doi = {10.1021/ct500958p},
journal = {Journal of Chemical Theory and Computation},
number = 6,
volume = 11,
place = {United States},
year = {Sat May 30 00:00:00 EDT 2015},
month = {Sat May 30 00:00:00 EDT 2015}
}
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