QM/MM methods for crystalline defects. Part 1: Locality of the tight binding model
Numerical Analysis
2015-06-19 v2
Abstract
The tight binding model is a minimal electronic structure model for molecular modelling and simulation. We show that the total energy in this model can be decomposed into site energies, that is, into contributions from each atomic site whose influence on their environment decays exponentially. This result lays the foundation for a rigorous analysis of QM/MM coupling schemes.
Keywords
Cite
@article{arxiv.1505.05541,
title = {QM/MM methods for crystalline defects. Part 1: Locality of the tight binding model},
author = {Huajie Chen and Christoph Ortner},
journal= {arXiv preprint arXiv:1505.05541},
year = {2015}
}
Comments
35 pages, 3 figures