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Correlation potential in density functional theory at the GWA level: Spherical atoms

Hellgren, Maria LU and von Barth, Ulf LU (2007) In Physical Review B (Condensed Matter and Materials Physics) 76(7).
Abstract
As part of a project to obtain better optical response functions for nanomaterials and other systems with strong excitonic effects, we here calculate the exchange-correlation (XC) potential of density functional theory (DFT) at a level of approximation which corresponds to the dynamically screened exchange or GW approximation. In this process, we have designed a numerical method based on cubic splines, which appears to be superior to other techniques previously applied to the "inverse engineering problem" of DFT, i.e., the problem of finding an XC potential from a known particle density. The potentials we obtain do not suffer from unphysical ripple and have, to within a reasonable accuracy, the correct asymptotic tails outside localized... (More)
As part of a project to obtain better optical response functions for nanomaterials and other systems with strong excitonic effects, we here calculate the exchange-correlation (XC) potential of density functional theory (DFT) at a level of approximation which corresponds to the dynamically screened exchange or GW approximation. In this process, we have designed a numerical method based on cubic splines, which appears to be superior to other techniques previously applied to the "inverse engineering problem" of DFT, i.e., the problem of finding an XC potential from a known particle density. The potentials we obtain do not suffer from unphysical ripple and have, to within a reasonable accuracy, the correct asymptotic tails outside localized systems. The XC potential is an important ingredient in finding the particle-conserving excitation energies in atoms and molecules, and our potentials perform better in this regard as compared to the local-density approximation potential, potentials from generalized gradient approximations, and a DFT potential based on MP2 theory. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
76
issue
7
publisher
American Physical Society
external identifiers
  • wos:000249155300044
  • scopus:34547842230
ISSN
1098-0121
DOI
10.1103/PhysRevB.76.075107
language
English
LU publication?
yes
id
bc538073-ab36-4b34-be63-860126cd9a97 (old id 687618)
date added to LUP
2007-12-11 09:29:27
date last changed
2017-10-01 04:37:43
@article{bc538073-ab36-4b34-be63-860126cd9a97,
  abstract     = {As part of a project to obtain better optical response functions for nanomaterials and other systems with strong excitonic effects, we here calculate the exchange-correlation (XC) potential of density functional theory (DFT) at a level of approximation which corresponds to the dynamically screened exchange or GW approximation. In this process, we have designed a numerical method based on cubic splines, which appears to be superior to other techniques previously applied to the "inverse engineering problem" of DFT, i.e., the problem of finding an XC potential from a known particle density. The potentials we obtain do not suffer from unphysical ripple and have, to within a reasonable accuracy, the correct asymptotic tails outside localized systems. The XC potential is an important ingredient in finding the particle-conserving excitation energies in atoms and molecules, and our potentials perform better in this regard as compared to the local-density approximation potential, potentials from generalized gradient approximations, and a DFT potential based on MP2 theory.},
  author       = {Hellgren, Maria and von Barth, Ulf},
  issn         = {1098-0121},
  language     = {eng},
  number       = {7},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Correlation potential in density functional theory at the GWA level: Spherical atoms},
  url          = {http://dx.doi.org/10.1103/PhysRevB.76.075107},
  volume       = {76},
  year         = {2007},
}