Lutsker, V. and Aradi, B. and Niehaus, T. A. (2015) Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method. JOURNAL OF CHEMICAL PHYSICS, 143 (18): 184107. ISSN 0021-9606, 1089-7690
Full text not available from this repository. (Request a copy)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 long-range corrected functionals, which are advantageous in thermochemistry, as well as in the computation of vibrational, photoelectron, and optical spectra. The present work provides a detailed account of the implementation of DFTB for a long-range corrected functional in generalized Kohn-Sham theory. We apply the method to a set of organic molecules and compare ionization potentials and electron affinities with the original DFTB method and higher level theory. The new scheme cures the significant overpolarization in electric fields found for local DFTB, which parallels the functional dependence in first principles density functional theory (DFT). At the same time, the computational savings with respect to full DFT calculations are not compromised as evidenced by numerical benchmark data. (C) 2015 AIP Publishing LLC.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | MOLECULAR-ORBITAL METHOD; 3RD-ORDER SCC-DFTB; BAND-GAP PROBLEM; CONJUGATED OLIGOMERS; EXCHANGE FUNCTIONALS; PROTEIN-STRUCTURE; ELECTRIC-FIELD; PHASE; POLARIZABILITIES; POLYACETYLENE; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Thomas Niehaus |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 06 May 2019 12:02 |
| Last Modified: | 06 May 2019 12:02 |
| URI: | https://pred.uni-regensburg.de/id/eprint/4455 |
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