Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials
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: Multiscale Modeling & Simulation
سال: 2016
ISSN: 1540-3459,1540-3467
DOI: 10.1137/15m1054183