Entropy | |
Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force Fields | |
关键词:
atomistic modeling;
bond-order potentials;
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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
【 授权许可】
CC BY
© 2014 by the authors; licensee MDPI, Basel, Switzerland
【 预 览 】
Files | Size | Format | View |
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RO202003190030423ZK.pdf | 839KB | download |