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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| Format: | Article |
| Language: | English |
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MDPI AG
2013-12-01
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| Series: | Entropy |
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| Online Access: | http://www.mdpi.com/1099-4300/16/1/322 |
| Summary: | 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. |
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| ISSN: | 1099-4300 |