Long-range correction for tight-binding TD-DFT
نویسندگان
چکیده
منابع مشابه
Density-Functional Based Tight-Binding: an Approximate DFT Method
O método DFTB, bem como a sua extensão com carga corrigida auto-consistente SCC-DFTB, tem ampliado a faixa de aplicações das ferramentas teóricas com fundamentos bem estabelecidos. Como uma aproximação do método do funcional de densidade, o método DFTB mantém aproximadamente a mesma precisão, mas com custo computacional menor, permitindo a investigação da estrutura eletrônica de sistemas grande...
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F. A. B. F. de Moura,1 A. V. Malyshev,2,* M. L. Lyra,1 V. A. Malyshev,3,† and F. Domínguez-Adame2,‡ 1Departamento de Física, Universidade Federal de Alagoas, 57072-970 Maceió, Alagoas, Brazil 2Departamento de Física de Materiales, Universidad Complutense, E-28040 Madrid, Spain 3Institute for Theoretical Physics and Materials Science Center, University of Groningen, Nijenborgh 4, 9747 AG Groning...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2015
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4931179