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- Title
Parallelization of the deMon2k code.
- Authors
Geudtner, Gerald; Janetzko, Florian; Köster, Andreas M.; Vela, Alberto; Calaminici, Patrizia
- Abstract
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 8000 basis functions are feasible on cluster architectures. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 483–490, 2006
- Subjects
ELECTRONS; NUMERICAL integration; ALGORITHMS; MATHEMATICAL optimization; INTEGRALS
- Publication
Journal of Computational Chemistry, 2006, Vol 27, Issue 4, p483
- ISSN
0192-8651
- Publication type
Article
- DOI
10.1002/jcc.20361