Berlin 2012 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 98: Electronic Structure Theory
HL 98.2: Talk
Friday, March 30, 2012, 09:45–10:00, EW 202
Hybrid functionals in WIEN2k: implementation and applications — •Fabien Tran1, David Koller1, Ferenc Karsai1, Peter Blaha1, and Antia S. Botana2 — 1Institute of Materials Chemistry, Vienna University of Technology, A-1060 Vienna Austria — 2Departamento de Fisica Aplicada, Universidade de Santiago de Compostela, E-15782 Santiago de Compostela, Spain
The screened and unscreened hybrid functionals were recently implemented into the WIEN2k code [1]. Results obtained with the hybrid functionals PBE0 and YS-PBE0 for the calculation of the F center in LiF and the electronic and magnetic properties of CrN will be presented. There will be also a discussion of the various approximations which can be done to make calculations with hybrid functionals faster, e.g., considering only the diagonal elements of the 2nd Hamiltonian [2] or using a reduced k-mesh for the screened Hartree-Fock potential.
[1] F. Tran and P. Blaha, Phys. Rev. B 83, 235118 (2011).
[2] F. Tran, arXiv:1106.0434.