Entropy 2014, 16(1), 322-349; https://doi.org/10.3390/e16010322
Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force Fields
Department of Physics, Università di Roma "La Sapienza", Roma 00185, Italy
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)
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. View Full-TextKeywords:
atomistic modeling; bond-order potentials; ab initio methods
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).
Share & Cite This Article
MDPI and ACS Style
Ballone, P. Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force Fields. Entropy 2014, 16, 322-349.