Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session N00: Poster Session II (11:30am-2:30pm CST)
11:30 AM,
Wednesday, March 6, 2024
Room: Hall BC
Sponsoring
Unit:
APS/SPS
Abstract: N00.00366 : Cc4s - a high-performance coupled-cluster simulation code for solids and surfaces
Presenter:
Andreas Irmler
(Vienna University of Technology)
Authors:
Andreas Irmler
(Vienna University of Technology)
Felix Hummel
(Vienna University of Technology)
Alejandro Gallo
(Vienna University of Technology)
Tobias Schaefer
(Vienna University of Technology)
Andreas Grueneis
(Vienna University of Technology)
Cc4s can perform canonical CCSD(T) calculations with more than 200 electrons. This allows for the calculation of, for example, adsorption energies of molecules on surfaces or defect properties. We will present a range of applications and discuss techniques to correct for finite size and basis set incompleteness errors.
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