Graph-based linear scaling electronic structure theory
Computational Physics
2016-06-29 v1 Materials Science
Chemical Physics
Abstract
We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations.
Cite
@article{arxiv.1603.00937,
title = {Graph-based linear scaling electronic structure theory},
author = {Anders M. N. Niklasson and Susan M. Mniszewski and Christian F. A. Negre and Marc J. Cawkwell and Pieter J. Swart and Jamal Mohd-Yusof and Timothy C. Germann and Michael E. Wall and Nicolas Bock and Emanuel H. Rubensson and Hristo Djidjev},
journal= {arXiv preprint arXiv:1603.00937},
year = {2016}
}
Comments
17 pages, 5 figures