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Parallelization of the deMon2k code
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DOI：10.1002/jcc.20361.png)
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Abstract
En 中文
The parallelization of the LCGTO-KS-DFr 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. (c) 2006 Wiley Periodicals, Inc.
Keywords:
parallelization of deMon2k
ERIs
numerical integration
direct grid
diagonalization
matrix multiplication
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