Berlin 2008 – scientific programme

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SYEC: Symposium Exact-exchange and hybrid functionals meet quasiparticle energy calculations

SYEC 2: Exact-exchange and hybrid functionals meet quasiparticle energy calculations II

SYEC 2.7: Talk

Thursday, February 28, 2008, 15:30–15:45, A 053

The relativistic optimized potential method for solids implemented within the multiple scattering KKR method — •D Ködderitzsch¹, H Ebert¹, and H Akai² — ¹Ludwig-Maximilians-Universität München, Department Chemie und Biochemie, Physikalische Chemie, Butenandtstraße 11, D-81377 München, Germany — ²Department of Physics, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka 560-0043, Japan

We present the first implementation of a spin-polarized relativistic optimized potential method (ROPM) for solids in the framework of spin-density functional theory. We have reformulated the ROPM in terms of Green’s functions and sketch our subsequent implementation within the framework of the KKR multiple-scattering theory for solids. This method is an all electron, basis set free approach. All quantities are expanded in a fully relativistic spin-angular representation; spin-orbit coupling is treated non-perturbatively. Core-core interactions are determined along the lines of the method presented in Ref. [1], core-valence (band states) and valence-valence interactions are expressed in terms of the relativistic multiple-scattering representation. We used exact exchange (EXX) as a first step towards a complete exchange correlation functional. Results for semi-conductors and transition-metals are discussed.

[1] D. Ködderitzsch, H. Ebert, E. Engel, submitted to PRB