Graph-based linear scaling electronic structure theory.
J Chem Phys
; 144(23): 234101, 2016 Jun 21.
Article
em En
| MEDLINE
| ID: mdl-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.
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Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2016
Tipo de documento:
Article
País de afiliação:
Estados Unidos