Niehaus, Thomas A. and Della Sala, Fabio (2012) Range separated functionals in the density functional based tight-binding method: Formalism. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 249 (2). pp. 237-244. ISSN 0370-1972, 1521-3951
Full text not available from this repository. (Request a copy)Abstract
A generalization of the density functional based tight-binding method (DFTB) for the use with range-separated exchange-correlation functionals is presented. It is based on the generalized Kohn-Sham (GKS) formalism and employs the density matrix as basic variable in the expansion of the energy functional, in contrast to the traditional DFTB scheme. The GKS-TB equations are derived and appropriate integral approximations are discussed in detail. Implementation issues and numerical aspects of the new scheme are also covered.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | COMPLEX MATERIALS; SELF-CONSISTENCY; SPIN-DENSITIES; EXCHANGE; CHARGE; SIMULATIONS; POTENTIALS; EXPANSION; FORMULA; STATE; density functional based tight-binding; density functional theory; DFTB |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Thomas Niehaus Physics > Institute of Theroretical Physics > Alumni or Retired Professors |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 20 May 2020 05:32 |
| Last Modified: | 20 May 2020 05:32 |
| URI: | https://pred.uni-regensburg.de/id/eprint/19300 |
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