Method specific Cholesky decomposition : Coulomb and exchange energies
| Autor: | Linus Boman, Henrik Koch, Alfredo Sánchez de Merás |
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| Přispěvatelé: | Boman, Linu, Koch, Henrik, Sánchez De Merás, Alfredo |
| Rok vydání: | 2008 |
| Předmět: |
Physics
Potential energy functions Basis (linear algebra) General Physics and Astronomy Minimum degree algorithm UNESCO::FÍSICA::Química física Physics and Astronomy (all) Computational chemistry Fock matrix Density functional theory Hadamard product Applied mathematics SCF calculations Hadamard matrices Physical and Theoretical Chemistry FÍSICA::Química física [UNESCO] Scaling Cholesky decomposition Sparse matrix |
| Zdroj: | BOMAN, Linus ; KOCH, Henrik ; SÁNCHEZ DE MERÁS, Alfredo. Method specific Cholesky decomposition: Coulomb and exchange energies. En: Journal of Chemical Physics, 2009, vol. 129 RODERIC. Repositorio Institucional de la Universitat de Valéncia instname |
| Popis: | We present a novel approach to the calculation of the Coulomb and exchange contributions to the total electronic energy in self consistent field and density functional theory. The numerical procedure is based on the Cholesky decomposition and involves decomposition of specific Hadamard product matrices that enter the energy expression. In this way, we determine an auxiliary basis and obtain a dramatic reduction in size as compared to the resolution of identity (RI) method. Although the auxiliary basis is determined from the energy expression, we have complete control of the errors in the gradient or Fock matrix. Another important advantage of this method specific Cholesky decomposition is that the exchange energy and Fock matrix can be evaluated with a linear scaling effort contrary to the RI method or standard Cholesky decomposition of the two-electron integral matrix. The methods presented show the same scaling properties as the so-called local density fitting methods, but with full error control. © 2008 American Institute of Physics. |
| Databáze: | OpenAIRE |
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