Berlin 2012 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 98: Electronic Structure Theory

HL 98.6: Talk

Friday, March 30, 2012, 11:00–11:15, EW 202

Derivation of effective atomic potentials as new type of pseudopotentials — •Jairo Ricardo Cardenas, Roby Cherian, and Gabriel Bester — Max Planck Institute for Solid State Research

We derive a new type of pseudopotentials from conventional norm-conserving pseudopotentials for the treatment of a large number of atoms. The pseudopotentials are not aimed at the calculation of the total enegy, but of band edge states relevant for optical processes. We describe the pseudopotential construction and benchmark its quality and transferability by comparison to standard DFT calculations.