Moment tensor potentials as a promising tool to study diffusion processes
نویسندگان
چکیده
منابع مشابه
Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials
Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modeling large-scale molecular systems whose properties are, in contrast, computed using interatomic potentials. The present paper considers, from a mathematical point of view, the problem of constructing interatomic potentials that approximate a given q...
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ژورنال
عنوان ژورنال: Computational Materials Science
سال: 2019
ISSN: 0927-0256
DOI: 10.1016/j.commatsci.2019.03.049