Cover Image

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...

Full description

Saved in:
Bibliographic Details
Main Authors: Rehn, Dirk R. (Author) , Rinkevicius, Zilvinas (Author) , Herbst, Michael F. (Author) , Li, Xin (Author) , Scheurer, Maximilian (Author) , Brand, Manuel (Author) , Dempwolff, Adrian (Author) , Brumboiu, Iulia E. (Author) , Fransson, Thomas (Author) , Dreuw, Andreas (Author) , Norman, Patrick (Author)
Format: Article (Journal)
Language:English
Published: 2021
In: Wiley interdisciplinary reviews. Computational Molecular Science
Year: 2021, Volume: 11, Issue: 6, Pages: 1-12
ISSN:1759-0884
DOI:10.1002/wcms.1528
Online Access:Verlag, kostenfrei, Volltext: https://doi.org/10.1002/wcms.1528
Verlag, kostenfrei, Volltext: https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1528
Get full text
Author Notes: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
Description
Summary: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
Item Description:Gesehen am 17.04.2023
Physical Description:Online Resource
ISSN:1759-0884
DOI:10.1002/wcms.1528

Similar Items