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Overlapping fragments method for electronic structure calculation of large systems.
J Chem Phys ; 134(9): 094119, 2011 Mar 07.
Artigo em Inglês | MEDLINE | ID: mdl-21384962
ABSTRACT
We present a method for the calculation of the electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the single-particle Hamiltonian in the basis of eigenstates of these fragments. In practice, for the range of the system size that we studied (up to tens of thousands of atoms), the dominant part of the calculation scales linearly with the size of the system when all the states within a fixed energy interval are required. The method is highly suitable for making good use of parallel computing architectures. We illustrate the method by applying it to diagonalize the single-particle Hamiltonian obtained using the density functional theory based charge patching method in the case of amorphous alkane and polythiophene polymers.
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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Assunto principal: Polímeros / Teoria Quântica / Tiofenos / Elétrons / Alcanos Idioma: Inglês Revista: J Chem Phys Ano de publicação: 2011 Tipo de documento: Artigo País de afiliação: Estados Unidos