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Updated: Aug 9, 2026

Streamlined 3D Cerebellar Differentiation Protocol with Optional 2D Modification
Published on: December 9, 2017
Parallelization of the deMon2k code
Gerald Geudtner1, Florian Janetzko, Andreas M Köster
1Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740 México D.F. 07000, México. gerald@theochem.uni-hannover.de
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 8,000 basis functions are feasible on cluster architectures.
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