Publication
Title
Monte Carlo implementation of density-functional theory
Author
Abstract
We propose a conceptually easy and relatively straigthforward numerical method for calculating the ground-state properties of many-particle systems based on the Hohenberg-Kohn theorems. In this density-functional Monte Carlo method a direct numerical minimization of the energy functional is performed by a Monte Carlo algorithm in which the density is simulated by a distribution of Bernoulli walkers. The total number of particles is conserved by construction, unlike for other implementations of density-functional theory. The feasibility of the method is illustrated by applying it to a nanoshell.
Language
English
Source (journal)
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
Publication
Lancaster, Pa : 2012
ISSN
1098-0121 [print]
1550-235X [online]
Volume/pages
86:8(2012), 5 p.
Article Reference
085115
ISI
000307441900008
Medium
E-only publicatie
Full text (Publishers DOI)
Full text (open access)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 05.09.2012
Last edited 30.03.2017
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