Quantum Monte Carlo studies of density functional theory
File(s)
Author(s)
Nekovee, M
WMC, Foulkes
Needs, RJ
Type
Journal Article
Abstract
We review our variational quantum Monte Carlo (VMC) approach for evaluating the key quantities in the density functional theory of inhomogeneous many-electron systems, and describe the underlying simulation algorithm and its parallel implementation. We discuss the insights gained from our recent application of the method to the study of the density functional theory (DFT) of the strongly inhomogeneous electron gas. (C) 2003 IMACS. Published by Elsevier Science B.V. All rights reserved.
Date Issued
2003-03-03
Citation
MATHEMATICS AND COMPUTERS IN SIMULATION, 2003, 62 (3-6), pp.463-470
ISSN
0378-4754
Publisher
ELSEVIER SCIENCE BV
Start Page
463
End Page
470
Journal / Book Title
MATHEMATICS AND COMPUTERS IN SIMULATION
Volume
62
Issue
3-6
Copyright Statement
© 2003 IMACS. Published by Elsevier Science B.V. NOTICE: This is the author’s version of a work that was
accepted for publication in Mathematics and Computers in Simulation.
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 Mathematics and Computers in Simulation, Vol 62, Issue 3-6 (2003)
accepted for publication in Mathematics and Computers in Simulation.
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 Mathematics and Computers in Simulation, Vol 62, Issue 3-6 (2003)
Source Volume Number
62
Subjects
quantum Monte Carlo
density functional
exchange-correlation
GENERALIZED GRADIENT APPROXIMATION
TRIAL WAVE-FUNCTIONS
EXCHANGE
ELECTRON
SILICON
SOLIDS
ATOMS
Publication Status
Published
Coverage Spatial
SALZBURG, AUSTRIA