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Entropy 2014, 16(1), 322-349; doi:10.3390/e16010322
Article

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

Received: 17 September 2013 / Revised: 15 October 2013 / Accepted: 18 October 2013 / Published: 30 December 2013
(This article belongs to the Special Issue Molecular Dynamics Simulation)
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Abstract

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.
Keywords: atomistic modeling; bond-order potentials; ab initio methods atomistic modeling; bond-order potentials; ab initio methods
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Ballone, P. Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force Fields. Entropy 2014, 16, 322-349.

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