Title :
Fortran 90 Code For Molecular Numerical Integration
Author :
El-Sherbiny, Aisha ; Poirier, Raymond A.
Author_Institution :
Memorial University of Newfoundland, Canada
Abstract :
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.
Keywords :
Atomic measurements; Chemistry; Density functional theory; Grid computing; International collaboration; Nuclear electronics; Reliability theory;
Conference_Titel :
High-Performance Computing in an Advanced Collaborative Environment, 2006. HPCS 2006. 20th International Symposium on
Print_ISBN :
0-7695-2582-2
DOI :
10.1109/HPCS.2006.25
