Next Article in Journal / Special Issue
Characterization of Rare Events in Molecular Dynamics
Previous Article in Journal / Special Issue
First Principles Methods: A Perspective from Quantum Monte Carlo
Article Menu

Export Article

Open AccessArticle
Entropy 2014, 16(1), 322-349; doi: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)
View Full-Text   |   Download PDF [839 KB, uploaded 24 February 2015]   |  

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-Text
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 (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed 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.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Entropy EISSN 1099-4300 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top