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arXiv · 1603.00937

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
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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.

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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. 2016-03-03. Graph-based linear scaling electronic structure theory. https://doi.org/10.1063/1.4952650

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