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

• Main Authors: Brand, M. (Author), Brumboiu, I.E (Author), Dempwolff, A.L (Author), Dreuw, A. (Author), Fransson, T. (Author), Herbst, M.F (Author), Li, X. (Author), Norman, P. (Author), Rehn, D.R (Author), Rinkevicius, Z. (Author), Scheurer, M. (Author)
• Format: Article
• Language: English
• Published: John Wiley and Sons Inc 2021
• Subjects: Ab initio electronic structure methods; Algebra; Algebraic diagrammatic constructions; Calculations; Cluster computing; Computation theory; computational spectroscopy; Computational spectroscopy; Computer software; Correlated wave functions; Electronic structure; electronic structure theory; Electronic structure theory; High level languages; High-performance computing clusters; Molecular properties; Object oriented programming; Object-oriented program; Perturbation techniques; propagator theory; Quantum chemistry; response theory; Wave functions
• Online Access: View Fulltext in Publisher

 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. © 2021 The Authors. WIREs Computational Molecular Science published by Wiley Periodicals LLC.