Daniel Kats
Scientist at the Max Planck Institute for Solid State Research in the Department for Electronic Structure Theory. Main research area: method development to accurately describe electron correlation in molecules and periodic systems.
Session
08-13
14:30
30min
ElemCo.jl: A Julia Package for Electron Correlation in Molecules and Materials
Charlotte Rickert, Daniel Kats
Efficiently obtaining high-accuracy data for molecules and materials is one of the major challenges in quantum chemistry. We present ElemCo.jl, an efficient, user-friendly, modular, open-source Julia package for performing quantum-chemical calculations, including Hartree-Fock (HF) and post-HF methods, with a focus on Coupled Cluster theory. Particular emphasis will be placed on tensor-decomposed Distinguishable Cluster methods to treat extended systems at substantially reduced computational cost.
JuliaMolSim Minisymposium
Room 2