title: Graph-based linear scaling electronic structure theory.
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.
authors.affiliation: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: Anders M N
authors.initials: AM
authors.lastname: Niklasson
authors.affiliation: Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: Susan M
authors.initials: SM
authors.lastname: Mniszewski
authors.affiliation: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: Christian F A
authors.initials: CF
authors.lastname: Negre
authors.affiliation: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: Marc J
authors.initials: MJ
authors.lastname: Cawkwell
authors.affiliation: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: Pieter J
authors.initials: PJ
authors.lastname: Swart
authors.affiliation: Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: Jamal
authors.initials: J
authors.lastname: Mohd-Yusof
authors.affiliation: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: Timothy C
authors.initials: TC
authors.lastname: Germann
authors.affiliation: Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: Michael E
authors.initials: ME
authors.lastname: Wall
authors.affiliation: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: Nicolas
authors.initials: N
authors.lastname: Bock
authors.affiliation: Division of Scientific Computing, Department of Information Technology, Uppsala University, Box 337, SE-751 05 Uppsala, Sweden.
authors.forename: Emanuel H
authors.initials: EH
authors.lastname: Rubensson
authors.affiliation: Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: Hristo
authors.initials: H
authors.lastname: Djidjev