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Verfasst von:Rehn, Dirk R. [VerfasserIn]   i
 Rinkevicius, Zilvinas [VerfasserIn]   i
 Herbst, Michael F. [VerfasserIn]   i
 Li, Xin [VerfasserIn]   i
 Scheurer, Maximilian [VerfasserIn]   i
 Brand, Manuel [VerfasserIn]   i
 Dempwolff, Adrian [VerfasserIn]   i
 Brumboiu, Iulia E. [VerfasserIn]   i
 Fransson, Thomas [VerfasserIn]   i
 Dreuw, Andreas [VerfasserIn]   i
 Norman, Patrick [VerfasserIn]   i
Titel:Gator
Titelzusatz:a Python-driven program for spectroscopy simulations using correlated wave functions
Verf.angabe:Dirk R. Rehn, Zilvinas Rinkevicius, Michael F. Herbst, Xin Li, Maximilian Scheurer, Manuel Brand, Adrian L. Dempwolff, Iulia E. Brumboiu, Thomas Fransson, Andreas Dreuw, Patrick Norman
Jahr:2021
Umfang:12 S.
Fussnoten:Gesehen am 17.04.2023
Titel Quelle:Enthalten in: Wiley interdisciplinary reviews / Computational Molecular Science
Ort Quelle:Malden, MA : Wiley-Blackwell, 2011
Jahr Quelle:2021
Band/Heft Quelle:11(2021), 6, Artikel-ID e1528, Seite 1-12
ISSN Quelle:1759-0884
Abstract:The Gator program has been developed for computational spectroscopy and calculations of molecular properties using real and complex propagators at the correlated level of wave function theory. Currently, the focus lies on methods based on the algebraic diagrammatic construction (ADC) scheme up to the third order of perturbation theory. An auxiliary Fock matrix-driven implementation of the second-order ADC method for excitation energies has been realized with an underlying hybrid MPI/OpenMP parallelization scheme suitable for execution in high-performance computing cluster environments. With a modular and object-oriented program structure written in a Python/C layered fashion, Gator additionally enables time-efficient prototyping of novel scientific approaches, as well as interactive notebook-driven training of students in quantum chemistry. This article is categorized under: Computer and Information Science > Computer Algorithms and Programming Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry
DOI:doi:10.1002/wcms.1528
URL:kostenfrei: Volltext: https://doi.org/10.1002/wcms.1528
 kostenfrei: Volltext: https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1528
 DOI: https://doi.org/10.1002/wcms.1528
Datenträger:Online-Ressource
Sprache:eng
Sach-SW:computational spectroscopy
 electronic structure theory
 propagator theory
 response theory
K10plus-PPN:1842936891
Verknüpfungen:→ Zeitschrift
 
 
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