Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions

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 th...

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Veröffentlicht in:Wiley interdisciplinary reviews. Computational molecular science Jg. 11; H. 6; S. e1528 - n/a
Hauptverfasser: Rehn, Dirk R., Rinkevicius, Zilvinas, Herbst, Michael F., Li, Xin, Scheurer, Maximilian, Brand, Manuel, Dempwolff, Adrian L., Brumboiu, Iulia E., Fransson, Thomas, Dreuw, Andreas, Norman, Patrick
Format: Journal Article
Sprache:Englisch
Veröffentlicht: Hoboken, USA Wiley Periodicals, Inc 01.11.2021
Wiley Subscription Services, Inc
Schlagworte:
Ab initio electronic structure methods
Algebra
Algebraic diagrammatic constructions
Algorithms
Analytical methods
Calculations
Cluster computing
Computation theory
computational spectroscopy
Computer applications
Computer software
Correlated wave functions
Electronic structure
electronic structure theory
High level languages
High-performance computing clusters
Modular structures
Molecular properties
Object oriented programming
Object-oriented program
Parallel processing
Perturbation techniques
Perturbation theory
propagator theory
Prototyping
Quantum chemistry
response theory
Spectroscopy
Theories
Training
Wave functions
ISSN:1759-0876, 1759-0884, 1759-0884
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Beschreibung
Zusammenfassung: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 The Gator program is an easy‐to‐use yet powerful tool to calculate molecular properties and spectroscopies with real and complex response functions using the second‐ and third‐order algebraic diagrammatic construction schemes.
Bibliographie:Funding information
Deutsche Forschungsgemeinschaft, Grant/Award Number: GSC220; Horizon 2020 Framework Programme, Grant/Award Number: 765739; Knut och Alice Wallenbergs Stiftelse, Grant/Award Number: KAW‐2013.0020; Vetenskapsrådet, Grant/Award Numbers: 2017‐06419, 2017‐00356, 2018‐4343; European Research Council, Grant/Award Number: 810367
Anna Krylov, Associate Editor
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ISSN:1759-0876
1759-0884
1759-0884
DOI:10.1002/wcms.1528