Moment Tensor Potentials
Year: 2016
Type: preprint
Abstract: 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 quantum-mechanical interaction model. In particular, a new class of systematically improvable potentials is proposed, analyzed, and tested on an existing quantum-mechanical database.
Source: arXiv (Cornell University)
Author: Alexander V. Shapeev
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2964186609