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

Abstract:

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.

Año de publicación:

2000

Keywords:

Fuente:

scopus