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Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method

Lutsker, Vitalij, Aradi, B. and Niehaus, Thomas A. (2015) Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method. The Journal of Chemical Physics 143, p. 184107.

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Other URL: http://scitation.aip.org/content/aip/journal/jcp/143/18/10.1063/1.4935095


Abstract

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 ...

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Item type:Article
Date:11 November 2015
Institutions:Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Thomas Niehaus
Identification Number:
ValueType
10.1063/1.4935095DOI
arXiv:1504.00243arXiv ID
Dewey Decimal Classification:500 Science > 530 Physics
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:32760
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