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arXiv · 2004.09323

Locality of Interatomic Interactions in Self-Consistent Tight Binding Models

Jack Thomas
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Abstract

A key starting assumption in many classical interatomic potential models for materials is a site energy decomposition of the potential energy surface into contributions that only depend on a small neighbourhood. Under a natural stability condition, we construct such a spatial decomposition for self-consistent tight binding models, extending recent results for linear tight binding models to the non-linear setting.

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Jack Thomas. 2020-04-20. Locality of Interatomic Interactions in Self-Consistent Tight Binding Models. https://doi.org/10.1007/s00332-020-09651-8

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