The distributed data SCF

DOI10.1016/S0010-4655(01)00439-8MaRDI QIDQ1348032zbMATH OpenOpenAlexFDO

Authors Yuri Alexeev, Ricky A. Kendall, Mark S. Gordon

Publication date 15 May 2002

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/s0010-4655(01)00439-8

zbMATH Keywords

quantum chemistrycluster computingdynamic load balancingdistributed data interfacenonuniform memory accessself consistent field

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

Cites work

• scientific article; zbMATH DE number 814821 (Why is no real title available?)
• Numerical integration using Rys polynomials
• The distributed data interface in GAMESS

Cited in

(1)

• Binary SCF: GAMESS improvements for energy evaluation based on SCF methods

Describes a project that uses

Uses Software

• GPSHMEM
• MPI
• ARMCI
• GAMESS

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