A Hartree - Fock Program for Atomic Structure Calculations
نویسندگان
چکیده
منابع مشابه
Parallel scalability of Hartree-Fock calculations.
Quantum chemistry is increasingly performed using large cluster computers consisting of multiple interconnected nodes. For a fixed molecular problem, the efficiency of a calculation usually decreases as more nodes are used, due to the cost of communication between the nodes. This paper empirically investigates the parallel scalability of Hartree-Fock calculations. The construction of the Fock m...
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Properties of density-dependent contact pairing interactions in nuclei are discussed. It is shown that the pairing interaction that is intermediate between surface and volume pairing forces gives the pairing gaps that are compatible with the experimental odd-even mass staggering. Results of the deformed Hartree-Fock-Bogoliubov calculations for this \mixed" pairing interaction, and using the tra...
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We report Hartree-Fock HF -based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis; the optimized pseudopotential method A. M. Rappe et al., Phys. Rev. B 41, 1227 1990 improves plane-wave convergence. Norm-conserving HF pseudopotentials are fou...
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ژورنال
عنوان ژورنال: Australian Journal of Physics
سال: 1999
ISSN: 0004-9506
DOI: 10.1071/ph99042