Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures-Reference-Cited by-同舟云学术

Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures

Published:2021-08-09 Issue:9 Volume:17 Page:5509-5529
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Pototschnig Johann V.¹^ORCID,Papadopoulos Anastasios¹,Lyakh Dmitry I.²,Repisky Michal³^ORCID,Halbert Loïc⁴,Severo Pereira Gomes André⁴^ORCID,Jensen Hans Jørgen Aa⁵,Visscher Lucas¹^ORCID

Affiliation:

1. Department of Chemistry and Pharmaceutical Sciences, Faculty of Science, Vrije Universiteit Amsterdam, de Boelelaan 1083, 1081 HV Amsterdam, The Netherlands

2. National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States

3. Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø, Norway

4. Universite de Lille, CNRS, UMR 8523 − PhLAM − Physique des Lasers, Atomes et Molecules, F-59000 Lille, France

5. Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark

Funder

Agence Nationale de la Recherche

Norges Forskningsr??d

European Regional Development Fund

Austrian Science Fund

Deutsche Forschungsgemeinschaft

Minist??re de l'Education Nationale, de l'Enseignement Superieur et de la Recherche

Region Hauts de France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00260

Reference103 articles.

1. Methods for computational chemistry

2. The accurate determination of molecular equilibrium structures

3. The accuracy ofab initiomolecular geometries for systems containing second-row atoms

4. Coupled‐cluster theory and its equation‐of‐motion extensions

5. Equation-of-motion coupled-cluster theory based on the 4-component Dirac–Coulomb(–Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states

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