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

Entropy

关键词: atomistic modeling;    bond-order potentials;    ab initio methods;   

DOI  :  10.3390/e16010322

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2014 by the authors; licensee MDPI, Basel, Switzerland