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O: Fachverband Oberflächenphysik
O 79: Focus Session: Frontiers of Electronic-Structure Theory VI (joint session O/HL)
O 79.1: Talk
Thursday, March 30, 2023, 10:30–10:45, TRE Ma
Nailing down charge-density-wave phase-transition temperatures with downfolding approaches — •Arne Schobert1, Jan Berges2, Michael Sentef3, Erik van Loon4, Sergey Brener1, Mariana Rossi3, and Tim Wehling1 — 1University of Hamburg, Germany — 2University of Bremen, Germany — 3MPSD, Hamburg, Germany — 4Lund University, Sweden
The coupled dynamics of electrons and nuclei is an extremely complex problem of relevance to multiple branches of sciences. Ab initio molecular dynamics (AIMD) simulations are often challenging — especially in large systems, on long time scales, in non-equilibrium or in presence of strong correlation. We can overcome these problems by mapping the full ab initio density functional theory (DFT) Hamiltonian onto a low-energy lattice model through downfolding. Three different downfolding strategies based on constraining, unscreening and combinations thereof are compared. The best performing model, which properly accounts for anharmonicity, is combined with path integral molecular dynamics (PIMD). This allows us to nail down the transition temperatures of charge-density waves — for instance in 1H-TaS2.