A quantum Monte Carlo approach to the adiabatic connection method
File(s)
Accepted version
Author(s)
Nekovee, M
Foulkes, WMC
Williamson, AJ
Rajagopal, G
Needs, RJ
Type
Journal Article
Abstract
We present a new method for realizing the adiabatic connection approach in density functional theory, which is based on combining accurate variational quantum Monte Carlo calculations with a constrained optimization of the ground state many-body wavefunction for different values of the Coulomb coupling constant. We use the method to study an electron gas in the presence of a cosine-wave potential. For this system we present results for the exchange-correlation hole and exchange-correlation energy density, and compare our findings with those from the local density approximation and generalized gradient approximation. © 1999 Academic Press Inc.
Date Issued
1999
Citation
Adv. Quantum Chem., 1999, 33, pp.189-207
ISSN
0065-3276
Publisher
Elsevier
Start Page
189
End Page
207
Journal / Book Title
Adv. Quantum Chem.
Volume
33
Copyright Statement
© 1998 Elsevier Ltd All rights reserved. NOTICE: this is the author’s version of a work that was accepted for publication in Advances in Quantum Chemistry. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in ADVANCES IN QUANTUM CHEMISTRY, Vol.:33, (1998) DOI: http://dx.doi.org/10.1016/S0065-3276(08)60436-0.
Description
20.09.12 KB. Accepted version, ok to add to spiral, Elsevier says ok while mandate is not enforced.
Publication Status
Published