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

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, thi...

Full description

Saved in:
Bibliographic Details
Published in:International journal of quantum chemistry 2019-01, Vol.119 (2), p.n/a
Main Authors: Hernández‐Esparza, Raymundo, Vázquez‐Mayagoitia, Álvaro, Soriano‐Agueda, Luis‐Antonio, Vargas, Rubicelia, Garza, Jorge
Format: Article
Language:English
Subjects:
Chemistry
Communities
Computational chemistry
Electron density
Fields (mathematics)
GPUs
Graphics boards
Graphics processing units
Hartree‐Fock
Kohn‐sham
large systems
Organic chemistry
Physical chemistry
QTAIM
Quantum chemistry
Quantum physics
semiempirical methods
visualization
wave‐function analysis
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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. 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. The Graphics Processing Units for Atoms in Molecules (GPUAM) project is benchmarked in several systems and over different GPUs, where a GPU installed in a workstation converts it to a robust high‐performance computing system. Developed at the Universidad Autónoma Metropolitana in México City, GPUAM can evaluate electron density, or related scalar or vector quantum chemistry fields, using CPUs and GPUs over desktops, or high‐performance computing hardware.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.25671