DFTB parameters for the periodic table: Part 1, electronic structure
Wahiduzzaman M, Oliveira AF, Philipsen P, Zhechkov L, Van Lenthe E, Witek HA, Heine T (2013)
Publication Type: Journal article
Publication year: 2013
Journal
Book Volume: 9
Pages Range: 4006-4017
Journal Issue: 9
DOI: 10.1021/ct4004959
Abstract
A parametrization scheme for the electronic part of the density-functional based tight-binding (DFTB) method that covers the periodic table is presented. A semiautomatic parametrization scheme has been developed that uses Kohn-Sham energies and band structure curvatures of real and fictitious homoatomic crystal structures as reference data. A confinement potential is used to tighten the Kohn-Sham orbitals, which includes two free parameters that are used to optimize the performance of the method. The method is tested on more than 100 systems and shows excellent overall performance. © 2013 American Chemical Society.
Involved external institutions
Jacobs University Bremen gGmbH
Germany (DE)
Vrije Universiteit Amsterdam (VU) / University Amsterdam
Netherlands (NL)
National Chiao Tung University (NCTU) / 國立交通大學
Taiwan (TW)
Germany (DE)
Vrije Universiteit Amsterdam (VU) / University Amsterdam
Netherlands (NL)
National Chiao Tung University (NCTU) / 國立交通大學
Taiwan (TW)
How to cite
APA:
Wahiduzzaman, M., Oliveira, A.F., Philipsen, P., Zhechkov, L., Van Lenthe, E., Witek, H.A., & Heine, T. (2013). DFTB parameters for the periodic table: Part 1, electronic structure. Journal of Chemical Theory and Computation, 9(9), 4006-4017. https://doi.org/10.1021/ct4004959
MLA:
Wahiduzzaman, Mohammad, et al. "DFTB parameters for the periodic table: Part 1, electronic structure." Journal of Chemical Theory and Computation 9.9 (2013): 4006-4017.
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