Graph-based linear scaling electronic structure theory

Anders M N Niklasson; Susan M Mniszewski; Christian F A Negre; Marc J Cawkwell; Pieter J Swart; Jamal Mohd-Yusof; Timothy C Germann; Michael E Wall; Nicolas Bock; Emanuel H Rubensson; Hristo Djidjev

doi:10.1063/1.4952650

Graph-based linear scaling electronic structure theory

J Chem Phys. 2016 Jun 21;144(23):234101. doi: 10.1063/1.4952650.

Affiliations

¹ Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
² Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
³ Division of Scientific Computing, Department of Information Technology, Uppsala University, Box 337, SE-751 05 Uppsala, Sweden.

PMID: 27334148
DOI: 10.1063/1.4952650

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.