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.
Full text not available from this repository.
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 ...
Export bibliographical data
| Item type: | Article | ||||||
|---|---|---|---|---|---|---|---|
| Date: | 11 November 2015 | ||||||
| Institutions: | Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Thomas Niehaus | ||||||
| Identification Number: |
| ||||||
| 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 |
Altmetric