Ben Hourahine, University of Strathclyde
Host: Alin Marin Elena, Computational Chemistry, SCD
Wednesday 15th December 2021 @ 14:00-15:00
Condensed phase modelling with density-functional tight binding
DFTB+ is a versatile community developed open source software package DFTB+ offering fast and efficient methods for carrying out atomistic quantum mechanical simulations [1]. Modern self-consistent density functional tight binding (DFTB) methods can match the results of methods like density functional theory to chemical accuracy [2,3], but with a 3 orders of magnitude speed-up [4]. This enables simulations of large systems, long timescales or high through-put screening for systems with a substantially "quantum" nature to their interactions.
The DFTB+ code additionally offers approximated versions of various DFT extensions including hybrid functionals, excited state methods and quantum transport using non-equilibrium Green's functions. DFTB+ can be used as a user-friendly standalone application as well as being embedded into other software packages as a library or acting as a calculation-server accessed by other tools.
This seminar will give an overview of the current capabilities of the DFTB+ code in its 21.2 December release, demonstrating these with a few use case examples. Some of the strengths and weaknesses of the various features will be and discussed along with some of the on-going developments.
1. Hourahine et al. J. Chem. Phys. 152, 124101 (2020)
https://doi.org/10.1063/1.5143190
2. Stöhr et al. J. Phys. Chem. Lett. 11, 6835 (2020)
https://doi.org/10.1021/acs.jpclett.0c01307
3. Domínguez et al. J. Phys. Chem. A 119, 3535 (2015)
https://doi.org/10.1021/acs.jpca.5b01732
4. Lindsey, et al. J. Chem. Phys. 154, 164115 (2021)
https://doi.org/10.1063/5.0047800
