Range separated functionals in the density functional based tight-binding method: Formalism
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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Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major restrictions of this method is the limitation to local or gradient corrected exchange-correlation functionals. This excludes the important class of hybrid or long-ra...
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ژورنال
عنوان ژورنال: physica status solidi (b)
سال: 2011
ISSN: 0370-1972
DOI: 10.1002/pssb.201100694