Literature DB >> 16435308

Parallelization of the deMon2k code.

Gerald Geudtner1, Florian Janetzko, Andreas M Köster, Alberto Vela, Patrizia Calaminici.   

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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Year:  2006        PMID： 16435308     DOI： 10.1002/jcc.20361

Source DB:  PubMed          Journal:  J Comput Chem        ISSN： 0192-8651            Impact factor:   3.376


  2 in total

1.  A first-principles study of Ni n Pd n (n = 1 - 5) clusters.

Authors:  Aldo Cervantes-Flores; Heriberto Cruz-Martínez; Omar Solorza-Feria; Patrizia Calaminici
Journal:  J Mol Model       Date:  2017-04-13       Impact factor: 1.810

2.  Accuracy of auxiliary density functional theory hybrid calculations for activation and reaction enthalpies of pericyclic reactions.

Authors:  José R Gómez-Pérez; Francisco A Delesma; Patrizia Calaminici; Andreas M Köster
Journal:  J Mol Model       Date:  2018-08-04       Impact factor: 1.810
  2 in total

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