## Automatized Relativistic Parametrization of the DFTB Method

H. Witek

The Department of Applied Chemistry, National Chiao Tung University, Hsinchu, Taiwan, Republic of China.

Vendredi 16 Octobre 2015, 14h00

Bibiothèque du LCT, tour 12-13, 4^{ème} étage

Density-functional tight-binding (DFTB) method is a robust, semi-empirical technique of quantum chemistry and solid state physics applicable to large molecular and periodic systems. In my talk, I review the mathematical formalism of the method and present the automatized scheme of its parameterization, which has been developed in our group. The parameterization scheme is based on numerical solutions to the atomic Dirac-Kohn-Sham problem and on the particle swarm optimization (PSO) approach.

[1] H. A. Witek, C. Koehler, T. Frauenheim, K. Morokuma, and M. Elstner, "Relativistic Parametrization of the Self-Consistent-Charge Density-Functional Tight-Binding Method. 1. Atomic Wave Functions and Energies", J. Phys. Chem. A 2007, 111, 5712.

[2] M. Gaus, C. P. Chou, H. A. Witek, and M. Elstner, "Automatized parametrization of SCC-DFTB repulsive potentials: Application to hydrocarbons", J. Phys. Chem. A 2009, 113, 11866-11881.

[3] M. Wahiduzzaman, A. F. Oliveira, P. Philipsen, L. Zhechkov, E. van Lenthe, H. A. Witek, and T. Heine, "DFTB Parameters for the Periodic Table: Part 1, Electronic Structure", J. Chem. Theory Comput. 2013, 9, 4006-4017.

[4] H. A. Witek, C.-P. Chou, G. Mazur, Y. Nishimura, S. Irle, B. Aradi, T. Frauenheim, and K. Morokuma, "Automatized parameterization of the density-functional tight-binding method. II. Two-center integrals", J. Chin. Chem. Soc. 2015, 62, accepted, DOI: 10.1002/jccs.201500066.