Graph-based linear scaling electronic structure theory.

作者信息

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

机构信息

Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.

Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.

出版信息

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

DOI:10.1063/1.4952650

PMID:27334148

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.

摘要