A distributed-memory implementation of the MCHF atomic structure package

DOI10.1007/BF01204658MaRDI QIDQ1332570zbMATH OpenOpenAlexFDO

Authors Charlotte Froese Fischer, Ming Tong, Murry Bentley, Zuchang Shen, C. Ravimohan

Publication date 11 December 1994

Published in The Journal of Supercomputing (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/bf01204658

zbMATH Keywords

performancematrix eigenvalue problemdistributed-memory systemsdistribution strategies and performanceintel iPSC/860multiconfiguration Hartree-Fock atomic structure packageparallel atomic structure calculations

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) PDEs in connection with quantum mechanics (35Q40) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45) Applications to the sciences (65Z05) Software, source code, etc. for problems pertaining to quantum theory (81-04)

Recommendations

• The MCHF atomic-structure package
• The distributed data interface in GAMESS
• Multithreaded shared memory parallel implementation of the electronic structure code GAMESS
• High performance computational chemistry: An overview of NWChem a distributed parallel application
• The grasp2k relativistic atomic structure package

Cites work

• scientific article; zbMATH DE number 3892457 (Why is no real title available?)
• A Parallel Triangular Solver for a Distributed-Memory Multiprocessor
• An analysis of the fixed-cycle traffic-light problem
• GRASP92: a package for large-scale relativistic atomic structure calculations
• Hypercube conversion of serial codes for atomic structure calculations
• Multitasking the calculation of angular integrals on the CRAY-2 and CRAY X-MP
• The MCHF atomic-structure package
• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices

Cited in

(1)

• The grasp2k relativistic atomic structure package

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