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Title: 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:
 [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:
Research Org.:
Argonne National Lab. (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:
Journal Article: 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
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. doi:10.1021/ct500958p.
Govoni, Marco, and Galli, Giulia. Mon . "Large scale GW calculations". United States. doi: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 = {Mon Jan 12 00:00:00 EST 2015},
month = {Mon Jan 12 00:00:00 EST 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1021/ct500958p

Citation Metrics:
Cited by: 72works
Citation information provided by
Web of Science

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  • 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. We applied the newly developed technique to GW calculations of systems of unprecedented size, including water/semiconductor interfacesmore » with thousands of electrons.« less
  • 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 interfacesmore » with thousands of electrons.« less
  • Cited by 3
  • During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles calculations of systems containing up to a few hundred atoms have become a standard in many branches of science. The sizes of the systems which can be simulated have increased even further during recent years, and quantum-mechanical calculations of systems up to many thousands of atoms are nowadays possible. This opens up new appealing possibilities, in particular for interdisciplinary work, bridging together communities of different needs andmore » sensibilities. In this review we will present the current status of this topic, and will also give an outlook on the vast multitude of applications, challenges and opportunities stimulated by electronic structure calculations, making this field an important working tool and bringing together researchers of many different domains.« less