Large multiconfigurational Hartree-Fock calculations on the hyperfine-structure constants of theLi72s2Sand 2p2Pstates
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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This paper presents a new optimized and scalable code for Hartree–Fock self-consistent field iterations. Goals of the code design include scalability to large numbers of nodes, and the capability to simultaneously use CPUs and Intel Xeon Phi coprocessors. Issues we encountered as we optimized and scaled up the code on Tianhe-2 are described and addressed. A major issue is load balance, which is...
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Z. Naturforsch. 53 a , 358-361 (1998); received March 24, 1998 Two theoretical evaluations of 5 7 Fe quadrupole moment ( 0 , based on different formalisms, namely the Hartree-Fock theory and the Linearized Augmented Plane Wave method have yielded results differing by a factor of two. In both cases, Q was obtained f rom experimental quadrupole interaction frequencies through investigation of the...
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With the advent of new radioactive beam facilities like FAIR, the structure of exotic nuclei far beyond the valley of stability can be probed experimentally, providing a strong motivation for theoretical studies using ab initio approaches and interactions which provide a stringent link to QCD as the fundamental theory of the strong interaction. To this end, we apply second-generation VUCOM inte...
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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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ژورنال
عنوان ژورنال: Physical Review A
سال: 1992
ISSN: 1050-2947,1094-1622
DOI: 10.1103/physreva.46.2420