Parallelization of the deMon2k code.
The parallelization of the LCGTO-KS-DFT code deMon2k is presented. The parallelization of the three-center electron repulsion integrals, the numerical integration using a direct grid algorithm and the matrix multiplication and diagonalization are described. The efficiency of the parallelization is analyzed by selected benchmark calculations. It is shown that geometry optimizations of systems with more than 8,000 basis functions are feasible on cluster architectures.
Geudtner
Gerald
G
Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740 México D.F. 07000, México. gerald@theochem.uni-hannover.de
Janetzko
Florian
F
Köster
Andreas M
AM
Vela
Alberto
A
Calaminici
Patrizia
P
D000465:Algorithms; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003198:Computer Simulation; D004583:Electrons; D037741:Fullerenes / Q000737:chemistry; D008958:Models, Molecular; D055672:Static Electricity; D017641:Zeolites / Q000737:chemistry
D037741:Fullerenes; C425156:mazzite; D017641:Zeolites