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Title: GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [4]
  1. National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6373, USA
  2. Theoretical Chemistry Group, Zernike Institute for Advanced Materials, University of Groningen, Groningen, The Netherlands
  3. Theoretical Chemistry Group, Zernike Institute for Advanced Materials, University of Groningen, Groningen, The Netherlands, Stratingh Institute for Chemistry, University of Groningen, Groningen, The Netherlands
  4. Theoretical Chemistry Group, Zernike Institute for Advanced Materials, University of Groningen, Groningen, The Netherlands, Department of Physical and Inorganic Chemistry, Universitat Rovira i Virgili, C. Marcel·lí Domingo 1, 43007 Tarragona, Spain, ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1599471
Grant/Contract Number:  
AC05- 00OR22725
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 152 Journal Issue: 6; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Straatsma, T. P., Broer, R., Faraji, S., Havenith, R. W. A., Suarez, L. E. Aguilar, Kathir, R. K., Wibowo, M., and de Graaf, C. GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems. United States: N. p., 2020. Web. doi:10.1063/1.5141358.
Straatsma, T. P., Broer, R., Faraji, S., Havenith, R. W. A., Suarez, L. E. Aguilar, Kathir, R. K., Wibowo, M., & de Graaf, C. GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems. United States. doi:10.1063/1.5141358.
Straatsma, T. P., Broer, R., Faraji, S., Havenith, R. W. A., Suarez, L. E. Aguilar, Kathir, R. K., Wibowo, M., and de Graaf, C. Fri . "GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems". United States. doi:10.1063/1.5141358.
@article{osti_1599471,
title = {GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems},
author = {Straatsma, T. P. and Broer, R. and Faraji, S. and Havenith, R. W. A. and Suarez, L. E. Aguilar and Kathir, R. K. and Wibowo, M. and de Graaf, C.},
abstractNote = {},
doi = {10.1063/1.5141358},
journal = {Journal of Chemical Physics},
number = 6,
volume = 152,
place = {United States},
year = {2020},
month = {2}
}

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