We describe the implementation of some parallelization schemes for a relativistic four-component Dirac–Kohn–Sham program (BERTHA). The coulomb matrix construction has been parallelized by block-distributing the two-electron integral calculation, while for the exchange-correlation the numerical integration grid was distributed. Both schemes yield excellent performance results in terms of speed-up and scalability. The results obtained widen considerably the range of applicability of the method.
Parallelization of a relativistic DFT code
BELPASSI, LEONARDO;STORCHI, LORIANO;TARANTELLI, Francesco;SGAMELLOTTI, Antonio;
2004
Abstract
We describe the implementation of some parallelization schemes for a relativistic four-component Dirac–Kohn–Sham program (BERTHA). The coulomb matrix construction has been parallelized by block-distributing the two-electron integral calculation, while for the exchange-correlation the numerical integration grid was distributed. Both schemes yield excellent performance results in terms of speed-up and scalability. The results obtained widen considerably the range of applicability of the method.File in questo prodotto:
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