期刊
PHYSICAL REVIEW LETTERS
卷 104, 期 13, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.104.136403
关键词
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资金
- EPSRC
- EPSRC [EP/F032773/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F032773/1] Funding Source: researchfish
We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, as derived from quantum mechanical calculations. The models do not have a fixed functional form and hence are capable of modeling complex potential energy landscapes. They are systematically improvable with more data. We apply the method to bulk crystals, and test it by calculating properties at high temperatures. Using the interatomic potential to generate the long molecular dynamics trajectories required for such calculations saves orders of magnitude in computational cost.
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