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 |