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Title
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Monte Carlo implementation of density-functional theory
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Author
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Abstract
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| 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. |
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Language
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English
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Source (journal)
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Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
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Publication
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Lancaster, Pa
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2012
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ISSN
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1098-0121
[print]
1550-235X
[online]
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DOI
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10.1103/PHYSREVB.86.085115
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Volume/pages
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86
:8
(2012)
, 5 p.
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Article Reference
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085115
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ISI
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000307441900008
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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Full text (open access)
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