Development of effective interatomic potentials for computer simulation of oxides

Autor: Sukhomlinov, Sergey

Publikováno v: Theoretical and/or physical chemistry. Université Lille1-Sciences et Technologies, 2012. English
Theoretical and/or physical chemistry. Université Lille1-Sciences et Technologies, 2012. English. ⟨NNT : ⟩

The effective interatomic potential model (force field) for the atomistic modeling of oxide materials was developed with the extensive use of ab initio density functional calculations. The force field represents the total potential energy of system a

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https://hal.archives-ouvertes.fr/tel-01263155/file/50376-2012-Sukhomlinov.pdf

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