期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 21, 期 12, 页码 6506-6516出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp05771k
关键词
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资金
- DFG collaborative research centers SFB TRR 227 Ultrafast spin dynamics
We present a practical procedure to obtain reliable and unbiased neural network based force fields for solids. Training and test sets are efficiently generated from global structural prediction runs, at the same time assuring the structural variety and importance of sampling the relevant regions of phase space. The neural networks are trained to yield not only good formation energies, but also accurate forces and stresses, which are the quantities of interest for molecular dynamics simulations. Finally, we construct, as an example, several force fields for both semiconducting and metallic elements, and prove their accuracy for a variety of structural and dynamical properties. These are then used to study the melting of bulk copper and gold.
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