SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 17: Focus Session: Frontiers of Electronic-Structure Theory II (joint session O/HL)

O 17.1: Topical Talk

Montag, 27. März 2023, 15:00–15:30, TRE Ma

Coupled-cluster theory for complex solids made ready — •Andreas Grüneis — TU Wien, Institute for Theoretical Physics, Wiedner Hauptstraße 8-10/136, 1040 Vienna, Austria

This talk will review recent progress in applying periodic coupled-cluster theory, which has the potential to achieve a systematically improvable level of accuracy, to solids and surfaces. We will discuss novel techniques that reduce the computational cost by accelerating the convergence of calculated properties towards the complete basis set as well as the thermodynamic limit. The newly developed techniques have been implemented in the free and open source simulation software Cc4s that is interfaced to a growing number of widely-used electronic structure theory codes. These developments have enabled an increasing number of ab initio studies and allowed for assessing the level of accuracy of coupled-cluster theory by comparing to experimental findings as well as quantum Monte Carlo results. The presented applications will cover a wide range of materials science problems including the study of phase diagrams, molecule-surface interactions and properties of defects.