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Title: GPUs as boosters to analyze scalar and vector fields in quantum chemistry

Abstract

We report that the analysis of scalar and vector fields in quantum chemistry is an essential task for the computational chemistry community, where such quantities must be evaluated rapidly to perform a particular study. For example, the atoms in molecules approach proposed by Bader has become popular; however, this method demands significant computational resources to compute the involved tasks in short times. In this article, we discuss the importance of graphics processing units (GPU) to analyze electron density, and related fields, implementing several scalar, and vector fields within the graphics processing units for atoms and molecules (GPUAM) code developed by a group of the Universidad Autónoma Metropolitana in México City. With this application, the quantum chemistry community can perform demanding computational tasks on a desktop, where CPUs and GPUs are used to their maximum capabilities. Lastly, the performance of GPUAM is tested in several systems and over different GPUs, where a GPU installed in a workstation converts it to a robust high-performance computing system.

Authors:
 [1];  [2];  [1];  [1]; ORCiD logo [1]
  1. Universidad Autónoma Metropolitana‐Iztapalapa, México City (Mexico)
  2. Argonne National Lab. (ANL), Lemont, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1494596
Alternate Identifier(s):
OSTI ID: 1479561
Grant/Contract Number:  
AC02-06CH11357; AC02‐06CH11357
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
International Journal of Quantum Chemistry
Additional Journal Information:
Journal Volume: 119; Journal Issue: 2; Journal ID: ISSN 0020-7608
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS AND COMPUTING; GPUs; Hartree‐Fock; Kohn‐sham; large systems; QTAIM; semiempirical methods; visualization wave‐function analysis

Citation Formats

Hernandez-Esparza, Raymundo, Vazquez-Mayagoitia, Alvaro, Soriano-Agueda, Luis A, Vargas, Rubicelia, and Garza, Jorge. GPUs as boosters to analyze scalar and vector fields in quantum chemistry. United States: N. p., 2018. Web. doi:10.1002/qua.25671.
Hernandez-Esparza, Raymundo, Vazquez-Mayagoitia, Alvaro, Soriano-Agueda, Luis A, Vargas, Rubicelia, & Garza, Jorge. GPUs as boosters to analyze scalar and vector fields in quantum chemistry. United States. doi:10.1002/qua.25671.
Hernandez-Esparza, Raymundo, Vazquez-Mayagoitia, Alvaro, Soriano-Agueda, Luis A, Vargas, Rubicelia, and Garza, Jorge. Sat . "GPUs as boosters to analyze scalar and vector fields in quantum chemistry". United States. doi:10.1002/qua.25671.
@article{osti_1494596,
title = {GPUs as boosters to analyze scalar and vector fields in quantum chemistry},
author = {Hernandez-Esparza, Raymundo and Vazquez-Mayagoitia, Alvaro and Soriano-Agueda, Luis A and Vargas, Rubicelia and Garza, Jorge},
abstractNote = {We report that the analysis of scalar and vector fields in quantum chemistry is an essential task for the computational chemistry community, where such quantities must be evaluated rapidly to perform a particular study. For example, the atoms in molecules approach proposed by Bader has become popular; however, this method demands significant computational resources to compute the involved tasks in short times. In this article, we discuss the importance of graphics processing units (GPU) to analyze electron density, and related fields, implementing several scalar, and vector fields within the graphics processing units for atoms and molecules (GPUAM) code developed by a group of the Universidad Autónoma Metropolitana in México City. With this application, the quantum chemistry community can perform demanding computational tasks on a desktop, where CPUs and GPUs are used to their maximum capabilities. Lastly, the performance of GPUAM is tested in several systems and over different GPUs, where a GPU installed in a workstation converts it to a robust high-performance computing system.},
doi = {10.1002/qua.25671},
journal = {International Journal of Quantum Chemistry},
issn = {0020-7608},
number = 2,
volume = 119,
place = {United States},
year = {2018},
month = {10}
}

Journal Article:
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Works referenced in this record:

General atomic and molecular electronic structure system
journal, November 1993

  • Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.
  • Journal of Computational Chemistry, Vol. 14, Issue 11, p. 1347-1363
  • DOI: 10.1002/jcc.540141112

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Chemistry with ADF
journal, January 2001

  • te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.
  • Journal of Computational Chemistry, Vol. 22, Issue 9, p. 931-967
  • DOI: 10.1002/jcc.1056

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018