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Ab initio quality neural-network potential for sodium

Eshet, Hagai et al.
arXiv (All) · Papers
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materials-sciencestatistical-mechanics
An interatomic potential for high-pressure high-temperature (HPHT) crystalline and liquid phases of sodium is created using a neural-network (NN) representation of the ab initio potential energy surface. It is demonstrated that the NN potential provides an ab initio quality description of multiple p
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