Dresden 2020 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 99: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions V (joint session O/CPP/DS/HL)

CPP 99.5: Vortrag

Donnerstag, 19. März 2020, 16:15–16:30, GER 38

Force balance approach for advanced approximations in density functional theories — •Mary Leena Tchenkoue1, Markus Penz1, Iris Theophilou1, Michael Ruggenthaler1, and Angel Rubio1,21Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany — 2Center for Computational Quantum Physics (CCQ), The Flatiron Institute, New York NY 10010, USA

We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or action functionals. Instead it is based on equations of motion of current quantities (force balance equations) and is feasible both in the ground-state and the time-dependent setting. This avoids, besides differentiability and causality issues, the optimized-effective-potential procedure of orbital-dependent functionals. We provide straightforward exchange-type approximations for different density functional theories that for a homogeneous system and no external vector potential reduce to the exchange-only local-density and Slater Xα approximations.

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