Dresden 2020 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 42: Oxide semiconductors

HL 42.4: Talk

Wednesday, March 18, 2020, 10:15–10:30, POT 51

A Koopman*s compliant exchange correlation potential for semiconductors — •Michael Lorke, Peter Deak, and Thomas Frauenheim — BCCMS, Universität Bremen

Density functional theory is the workhorse of theoretical materials investigations. Due to the shortcoming of (semi-)local exchange correlation potentials, hybrid functionals have been established for practical calculations to describe surfaces, molecular adsorption, and defects. These functionals operate by mixing between semi-local and Hartree-Fock exchange semi-emprically. However, their parameters have to be optimized for every material separately. To treat materials with a more physics driven approach and without the need of parameter optimization is possible with many-body approaches like GW, but at an immense increase in computational costs and without the access to total energies and hence geometry optimization.