Year: 2016
Type: article
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.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.4952650
Authors: 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
Institutions: Los Alamos National Laboratory, Uppsala University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,500
OpenAlex ID: W2288670848