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Parallelization of four-component calculations. II. Symmetry-driven parallelization of the 4-Spinor CCSD algorithm
Markus Pernpointner1, Lucas Visscher
1Department of Theoretical Chemistry, Faculty of Sciences, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands. Markus.Pernpointner@pci.uni-heidelberg.de
Journal of Computational Chemistry
|April 1, 2003
Summary
This study enhances parallelization for the 4-Spinor Coupled-Cluster Singles and Doubles (CCSD) algorithm, improving computational efficiency for large systems in four-component theory.
Area of Science:
- Quantum Chemistry
- Computational Physics
Background:
- Coupled-cluster (CC) methods are crucial for accurately calculating electron correlation.
- Efficient parallelization is needed for large-scale quantum chemistry computations.
Purpose of the Study:
- To extend parallelization techniques to the 4-Spinor CCSD algorithm.
- To enable computations on larger systems within four-component theory.
Main Methods:
- Implementation of a parallelization strategy for the 4-Spinor CCSD algorithm using DIRAC and MOLFDIR packages.
- Distribution of two-electron integral classes with three or four virtual spinor indices.
- Utilization of Message Passing Interface (MPI) for calculating and summing partial amplitudes.
Main Results:
- Significant savings in storage requirements and computation time were achieved.
- The parallelized algorithm allows for the study of larger molecular systems.
- The implementation leverages transformed molecular two-electron integrals on external storage.
Conclusions:
- The developed parallelization strategy effectively enhances the performance of the 4-Spinor CCSD algorithm.
- This advancement facilitates more extensive quantum chemical calculations in relativistic four-component theory.