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20th International Symposium on High-Performance Computing in an Advanced Collaborative Environment (HPCS'06)
Fortran 90 Code For Molecular Numerical Integration
St. John's, Newfoundland
May 14-May 17
ISBN: 0-7695-2582-2
ASCII Text
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Aisha El-Sherbiny, Raymond A. Poirier, "Fortran 90 Code For Molecular Numerical Integration," High Performance Computing Systems and Applications, Annual International Symposium on, pp. 33, 20th International Symposium on High-Performance Computing in an Advanced Collaborative Environment (HPCS'06), 2006.
 
 
BibTex
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@article{ 10.1109/HPCS.2006.25,
author = {Aisha El-Sherbiny and Raymond A. Poirier},
title = {Fortran 90 Code For Molecular Numerical Integration},
journal ={High Performance Computing Systems and Applications, Annual International Symposium on},
volume = {0},
year = {2006},
issn = {1550-5243},
pages = {33},
doi = {http://doi.ieeecomputersociety.org/10.1109/HPCS.2006.25},
publisher = {IEEE Computer Society},
address = {Los Alamitos, CA, USA},
}
 
 
RefWorks Procite/RefMan/Endnote
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TY - CONF
JO - High Performance Computing Systems and Applications, Annual International Symposium on
TI - Fortran 90 Code For Molecular Numerical Integration
SN - 1550-5243
SP
EP
A1 - Aisha El-Sherbiny,
A1 - Raymond A. Poirier,
PY - 2006
KW - null
VL - 0
JA - High Performance Computing Systems and Applications, Annual International Symposium on
ER -
 
Aisha El-Sherbiny, Memorial University of Newfoundland, Canada
Raymond A. Poirier, Memorial University of Newfoundland, Canada
The numerical integration scheme developed by Becke in 1988 is the popular choice to calculate the integrals that arise in density functional theory, DFT. Although complex, numerical integration is an essential part of a DFT code. The new features offered by Fortran 90 such as dynamic allocation, derived types, pointers, and modules were used to develop a numerical integration code that is both efficient and easy to manage. In this paper we discuss in detail our Fortran 90 numerical integration code.
Citation:
Aisha El-Sherbiny, Raymond A. Poirier, "Fortran 90 Code For Molecular Numerical Integration," hpcs, pp.33, 20th International Symposium on High-Performance Computing in an Advanced Collaborative Environment (HPCS'06), 2006
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