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Neural network force fields for simple metals and semiconductors: construction and application to the calculation of phonons and melting temperatures

M. Marques, J. Wolff, C. Steigemann, M. Marques

Physical Chemistry Chemical Physics, 21, 6506–6516, (2019)

DOI: 10.1039/c8cp05771k

Download: BibTEX

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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{"type":"article", "name":"m.marques20193", "author":"M. Marques and J. Wolff and C. Steigemann and M. Marques", "title":"Neural network force fields for simple metals and semiconductors: construction and application to the calculation of phonons and melting temperatures", "journal":"Physical Chemistry Chemical Physics", "volume":"21", "OPTnumber":"12", "OPTmonth":"3", "year":"2019", "OPTpages":"6506–6516", "OPTnote":"", "OPTkey":"", "DOI":"10.1039/c8cp05771k"}
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