Parallelization of the deMon2k code
نویسندگان
چکیده
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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عنوان ژورنال:
- Journal of computational chemistry
دوره 27 4 شماره
صفحات -
تاریخ انتشار 2006