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Gator :
Gator : A Python-driven program for spectroscopy simulations using correlated wave functions
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Rehn, D. R. (author)
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- Rinkevicius, Zilvinas (author)
- KTH,Teoretisk kemi och biologi,Department of Physics, Faculty of Mathematics and Natural Sciences, Kaunas University of Technology, Kaunas, Lithuania
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Herbst, M. F. (author)
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Li, X. (author)
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Scheurer, M. (author)
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- Brand, Manuel (author)
- KTH,Teoretisk kemi och biologi
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Dempwolff, A. L. (author)
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- Brumboiu, Iulia E., 1987- (author)
- KTH,Teoretisk kemi och biologi,Department of Chemistry, Korea Advanced Institute for Science and Technology, Daejeon, South Korea
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- Fransson, Thomas (author)
- Stockholms universitet,Fysikum,Ruprecht-Karls University, Germany
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Dreuw, A. (author)
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- Norman, Patrick (author)
- KTH,Teoretisk kemi och biologi
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(creator_code:org_t)
- 2021-03-17
- 2021
- English.
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In: Wiley Interdisciplinary Reviews. Computational Molecular Science. - : John Wiley and Sons Inc. - 1759-0876 .- 1759-0884. ; 11:6
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- computational spectroscopy
- electronic structure theory
- propagator theory
- response theory
- Algebra
- Calculations
- Cluster computing
- Computation theory
- Computer software
- Electronic structure
- High level languages
- Perturbation techniques
- Quantum chemistry
- Wave functions
- Ab initio electronic structure methods
- Algebraic diagrammatic constructions
- Correlated wave functions
- High-performance computing clusters
- Molecular properties
- Object-oriented program
- Object oriented programming
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Rehn, D. R.
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Rinkevicius, Zil ...
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Herbst, M. F.
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Li, X.
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Scheurer, M.
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Brand, Manuel
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show more...
-
Dempwolff, A. L.
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Brumboiu, Iulia ...
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Fransson, Thomas
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Dreuw, A.
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Norman, Patrick
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show less...
- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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and Theoretical Chem ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
- Articles in the publication
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Wiley Interdisci ...
- By the university
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Royal Institute of Technology
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Stockholm University