Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force Fields

Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force Fields

Explicit or implicit expressions of potential energy surfaces (PES) represent the basis of our ability to simulate condensed matter systems, possibly understanding and sometimes predicting their properties by purely computational methods. The paper provides an outline of the major approaches current...

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Bibliographic Details
Main Author: Pietro Ballone
Format: Article
Language:English
Published: MDPI AG 2013-12-01
Series:Entropy
Subjects:
atomistic modeling
bond-order potentials
ab initio methods
Online Access:http://www.mdpi.com/1099-4300/16/1/322
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spelling doaj-1fc53d6d25284cfe8759fca7c5431b492020-11-24T23:24:45ZengMDPI AGEntropy1099-43002013-12-0116132234910.3390/e16010322e16010322Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force FieldsPietro Ballone0Department of Physics, Università di Roma "La Sapienza", Roma 00185, ItalyExplicit or implicit expressions of potential energy surfaces (PES) represent the basis of our ability to simulate condensed matter systems, possibly understanding and sometimes predicting their properties by purely computational methods. The paper provides an outline of the major approaches currently used to approximate and represent PESs and contains a brief discussion of what still needs to be achieved. The paper also analyses the relative role of empirical and ab initio methods, which represents a crucial issue affecting the future of modeling in chemical physics and materials science.http://www.mdpi.com/1099-4300/16/1/322atomistic modelingbond-order potentialsab initio methods
collection DOAJ
language English
format Article
sources DOAJ
author Pietro Ballone
spellingShingle Pietro Ballone
Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force Fields
Entropy
atomistic modeling
bond-order potentials
ab initio methods
author_facet Pietro Ballone
author_sort Pietro Ballone
title Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force Fields
title_short Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force Fields
title_full Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force Fields
title_fullStr Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force Fields
title_full_unstemmed Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force Fields
title_sort modeling potential energy surfaces: from first-principle approaches to empirical force fields
publisher MDPI AG
series Entropy
issn 1099-4300
publishDate 2013-12-01
description Explicit or implicit expressions of potential energy surfaces (PES) represent the basis of our ability to simulate condensed matter systems, possibly understanding and sometimes predicting their properties by purely computational methods. The paper provides an outline of the major approaches currently used to approximate and represent PESs and contains a brief discussion of what still needs to be achieved. The paper also analyses the relative role of empirical and ab initio methods, which represents a crucial issue affecting the future of modeling in chemical physics and materials science.
topic atomistic modeling
bond-order potentials
ab initio methods
url http://www.mdpi.com/1099-4300/16/1/322
work_keys_str_mv AT pietroballone modelingpotentialenergysurfacesfromfirstprincipleapproachestoempiricalforcefields
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