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| DOI | 10.1103/PHYSREVE.80.051111 | ||||
| Año | 2009 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
It is possible in principle to probe the many-atom potential surface using density functional theory (DFT). This will allow us to apply DFT to the Hamiltonian formulation of atomic motion in monatomic liquids by Wallace [Phys. Rev. E 56, 4179 (1997)]. For a monatomic system, analysis of the potential surface is facilitated by the random and symmetric classification of potential-energy valleys. Since the random valleys are numerically dominant and uniform in their macroscopic potential properties, only a few quenches are necessary to establish these properties. Here we describe an efficient technique for doing this. Quenches are done from easily generated "stochastic" configurations, in which the nuclei are distributed uniformly within a constraint limiting the closeness of approach. For metallic Na with atomic pair potential interactions, it is shown that quenches from stochastic configurations and quenches from equilibrium liquid molecular dynamics configurations produce statistically identical distributions of the structural potential energy. Again for metallic Na, it is shown that DFT quenches from stochastic configurations provide the parameters which calibrate the Hamiltonian. A statistical mechanical analysis shows how the underlying potential properties can be extracted from the distributions found in quenches from stochastic configurations.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Holmstrom, E. | Hombre |
Universidad Austral de Chile - Chile
|
| 2 | Bock, N. | Hombre |
Los Alamos Natl Lab - Estados Unidos
Los Alamos National Laboratory Theoretical Division - Estados Unidos |
| 3 | Peery, Travis B. | Hombre |
Los Alamos Natl Lab - Estados Unidos
Los Alamos National Laboratory Theoretical Division - Estados Unidos |
| 4 | LIZARRAGA-JURADO, RAQUEL ALEJANDRA | Mujer |
Universidad Austral de Chile - Chile
|
| 5 | De Lorenzi-Venneri, Giulia | Mujer |
Los Alamos Natl Lab - Estados Unidos
Los Alamos National Laboratory Theoretical Division - Estados Unidos |
| 6 | Chisolm, E. | Hombre |
Los Alamos Natl Lab - Estados Unidos
Los Alamos National Laboratory Theoretical Division - Estados Unidos |
| 7 | Wallace, D. | Hombre |
Los Alamos Natl Lab - Estados Unidos
Los Alamos National Laboratory Theoretical Division - Estados Unidos |