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Graph-based linear scaling electronic structure theory
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DOI：10.1063/1.4952650.png)
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Abstract
En 中文
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. (C) 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
Keywords:
OPPENHEIMER MOLECULAR-DYNAMICS
TIGHT-BINDING METHOD
DENSITY-MATRIX
PURIFICATION
MULTIPLICATION
SIMULATIONS
ALGORITHM
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