Berlin 2012 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 98: Electronic Structure Theory

HL 98.6: Vortrag

Freitag, 30. März 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.