VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments

An open‐source program named VeloxChem has been developed for the calculation of electronic real and complex linear response functions at the levels of Hartree–Fock and Kohn–Sham density functional theories. With an object‐oriented program structure written in a Python/C++ layered fashion, VeloxChem...

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Veröffentlicht in:	Wiley interdisciplinary reviews. Computational molecular science Jg. 10; H. 5; S. e1457 - n/a
Hauptverfasser:	Rinkevicius, Zilvinas, Li, Xin, Vahtras, Olav, Ahmadzadeh, Karan, Brand, Manuel, Ringholm, Magnus, List, Nanna Holmgaard, Scheurer, Maximilian, Scott, Mikael, Dreuw, Andreas, Norman, Patrick
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Hoboken, USA Wiley Periodicals, Inc 01.09.2020 Wiley Subscription Services, Inc Wiley
Schlagworte:	Analytical methods Application programming interfaces (API) Basis functions Central processing units Circular dichroism Circular dichroism spectra Cluster computing Computation theory Computational efficiency Computer applications Computer simulation Computing costs CPUs Density Density functional theory density functional theory (DFT) Dichroism Diffusion ECD Electronic structure Electronic structure theory Electrostatic properties Embedding Functionals High level languages High performance computing High-performance computing clusters high‐performance computing (HPC) Lasers Mathematical analysis MATHEMATICS AND COMPUTING Matrix methods Message passing MPI Multiprocessing Object oriented programming Open source software OpenMP Parallel processing Physical chemistry Program processors Prototyping Quantum chemistry Response functions response theory Scaling Source programs Spectra Spectroscopy Theories Theory Ultraviolet spectra UV/vis
ISSN:	1759-0876, 1759-0884, 1759-0884
Online-Zugang:	Volltext
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