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VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments
Author(s) -
Rinkevicius Zilvinas,
Li Xin,
Vahtras Olav,
Ahmadzadeh Karan,
Brand Manuel,
Ringholm Magnus,
List Nanna Holmgaard,
Scheurer Maximilian,
Scott Mikael,
Dreuw Andreas,
Norman Patrick
Publication year - 2019
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1457
Subject(s) - python (programming language) , density functional theory , computer science , electronic structure , computational science , coupled cluster , linear scale , chemistry , computational chemistry , physics , quantum mechanics , geodesy , molecule , geography , operating system
Department of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, Stockholm, Sweden Department of Physics, Kaunas University of Technology, Kaunas, Lithuania Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California SLAC National Accelerator Laboratory, Menlo Park, California Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Heidelberg, Germany