Ab initio linear scaling method for electronic structure calculations via local scaling transformations

D. G. Kanhere, Ajeeta Dhavale, E. V. Ludeña, V. Karasiev

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

12 Citas (Scopus)

Resumen

Electronic structure calculations scaling linearly with the size of the system were presented using the algorithm based on the local scaling transformations. The total energy for a variety of small clusters was calculated using the proposed method. It was found that the absence of orthogonalization step in the iterative minimization made the method easily parallelizable and potential for dealing the real life systems.

Idioma originalInglés
Páginas (desde-hasta)65201
Número de páginas1
PublicaciónPhysical Review A
Volumen62
N.º6
DOI
EstadoPublicada - dic. 2000
Publicado de forma externa

Huella

Profundice en los temas de investigación de 'Ab initio linear scaling method for electronic structure calculations via local scaling transformations'. En conjunto forman una huella única.

Citar esto