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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Vydáno v:Wiley interdisciplinary reviews. Computational molecular science Ročník 11; číslo 6; s. e1528 - n/a
Hlavní autoři: 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
Médium: Journal Article
Jazyk:angličtina
Vydáno: Hoboken, USA Wiley Periodicals, Inc 01.11.2021
Wiley Subscription Services, Inc
Témata:
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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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 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.
AbstractList 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 ProgrammingElectronic Structure Theory > Ab Initio Electronic Structure MethodsSoftware > Quantum Chemistry
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.
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 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.
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.
Author Scheurer, Maximilian
Brand, Manuel
Rinkevicius, Zilvinas
Dreuw, Andreas
Norman, Patrick
Dempwolff, Adrian L.
Fransson, Thomas
Herbst, Michael F.
Rehn, Dirk R.
Brumboiu, Iulia E.
Li, Xin
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  surname: Norman
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  organization: School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology
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Snippet The Gator program has been developed for computational spectroscopy and calculations of molecular properties using real and complex propagators at the...
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StartPage e1528
SubjectTerms 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
Title Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions
URI https://onlinelibrary.wiley.com/doi/abs/10.1002%2Fwcms.1528
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-307209
https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-193196
Volume 11
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