Title
Monte Carlo implementation of density-functional theoryMonte Carlo implementation of density-functional theory
Author
Faculty/Department
Faculty of Sciences. Physics
Research group
Theory of quantum systems and complex systems
Publication type
article
Publication
Lancaster, Pa,
Subject
Physics
Source (journal)
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
Volume/pages
86(2012):8, 5 p.
ISSN
1098-0121
Article Reference
085115
ISI
000307441900008
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/ea78ff/8e0fd1f4.pdf
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