A scalable and accurate algorithm for the computation of Hartree-Fock exchange

DOI10.1016/j.cpc.2009.12.021zbMath1205.82026OpenAlexW1991671406WikidataQ62544583 ScholiaQ62544583MaRDI QIDQ615152

François Gygi, Ivan Duchemin

Publication date: 5 January 2011

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2009.12.021

zbMATH Keywords

parallel implementationdensity functional theoryhybrid density functionalsexchange energyHartree-Fock

Mathematics Subject Classification ID

Related Items (3)

The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package ⋮ Unified analysis of finite-size error for periodic Hartree-Fock and second order Møller-Plesset perturbation theory ⋮ Numerical methods for Kohn–Sham density functional theory

Uses Software

• Qbox

Cites Work

• Unnamed Item
• Orbital-dependent density functionals: Theory and applications
• The Solution of Singular-Value and Symmetric Eigenvalue Problems on Multiprocessor Arrays
• Finite Elastic Strain of Cubic Crystals
• The Compressibility of Media under Extreme Pressures

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