Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session W59: Electronic Structure Methods I
3:00 PM–5:36 PM,
Thursday, March 9, 2023
Room: Room 301
Sponsoring
Unit:
DCOMP
Chair: Annabella Selloni, Princeton University
Abstract: W59.00004 : Approximate range-separated DFT for the band structure of complex materials
3:36 PM–3:48 PM
Presenter:
Thomas A Niehaus
(Univ Lyon I UA 442 CNRS)
Authors:
Thomas A Niehaus
(Univ Lyon I UA 442 CNRS)
Thomas Frauenheim
(Bremen Center for Computational Materials Science, Universität Bremen, Am Fallturm 1, 28359 Bremen, Germany)
Tammo von der Heide
(Bremen Center for Computational Materials Science, Universitä t Bremen, Am Fallturm 1, 28359 Bremen, Germany)
Balint Aradi
(Bremen Center for Computational Materials Science, Universitä t Bremen, Am Fallturm 1, 28359 Bremen, Germany)
Ben Hourahine
(SUPA, Department of Physics, The University of Strathclyde, Glasgow G4 0NG, United Kingdom)
In this contribution, we summarize recent advances in the development of range-separated functionals for the density functional based tight-binding method (LC DFTB) [3]. LC-DFTB and its time-dependent extension TD-LC-DFTB [4] provide accurate results for molecular systems at highly reduced computational cost with respect to first principles DFT. Here we present first results for the implementation of LC-DFTB using periodic boundary conditions with proper Brillouin zone sampling. This opens up the possibility to study the band structure of complex materials with large unit cells.
[1] L. Musen, J.R. Reimers, M.J. Ford, R. Kobayashi, R.D. Amos, J. Comp. Chem. 42 1486 (2021)
[2] S. Refaely-Abramson, M. Jain, S. Sharifzadeh, J.B. Neaton, L. Kronik, PRB 92 081204(R) (2015)
[3] V. Lutsker, B. Aradi, and T.A. Niehaus, J. Chem. Phys. 143 184107 (2015)
[4] J.J. Kranz, M. Elstner, B. Aradi, T. Frauenheim, V. Lutsker, A.D. Garcia, T.A. Niehaus, J. Chem. Theory Comput 13 1737 (2017)
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