SKM 2023 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 21: Correlated Electrons: Electronic Structure Calculations
TT 21.9: Vortrag
Dienstag, 28. März 2023, 11:30–11:45, HSZ 201
Calculation of atomic forces for correlated materials, preliminary results — •Dorota Gotfryd1, Robinson Outerovitch1, Marc Torrent1, Ambroise van Roekeghem2, and Bernard Amadon1 — 1CEA, DAM, DIF 91297 Arpajon CEDEX, France — 2CEA, LITEN 38054 Grenoble, France
Atomic forces are crucial ingredientis for phonon spectra or molecular dynamics calculations. Within Abinit package, one can currently perform such calculations for weakly or strongly correlated systems, obtaining forces via density functional theory (DFT) or DFT + U methods, correspondingly.
We are working on extending the existing implementation of atomic forces in Abinit to DFT+DMFT (dynamical mean-field theory). Such application would allow for the calculation of forces close to metal/Mott insulator transition where the details of electronic correlations matter and DFT + U approximation is often insufficient for capturing the physics.
We derive the atomic forces for DFT + DMFT as functional derivatives of the free energy functional over the atomic positions and transform them to the projector-augmented wave (PAW) approximation of DFT using Wannier functions as correlated orbitals. We show that the DFT and DFT + DMFT versions of the forces differ by just two terms in the PAW language and we discuss the details of the implementation.