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

DOI10.1016/J.CPC.2009.12.021zbMATH Open1205.82026OpenAlexW1991671406WikidataQ62544583 ScholiaQ62544583MaRDI QIDQ615152FDOQ615152

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

density functional theoryparallel implementationHartree-Fockexchange energyhybrid density functionals

Mathematics Subject Classification ID

Parallel numerical computation (65Y05) Many-body theory; quantum Hall effect (81V70) Statistical mechanics of solids (82D20)

Cites Work

• Orbital-dependent density functionals: Theory and applications
• Title not available (Why is that?)
• The Compressibility of Media under Extreme Pressures
• The Solution of Singular-Value and Symmetric Eigenvalue Problems on Multiprocessor Arrays
• Finite Elastic Strain of Cubic Crystals

Cited In (8)

• 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
• The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package
• An accurate Fortran code for computing hydrogenic continuum wave functions at a wide range of parameters
• Title not available (Why is that?)
• A cubic scaling algorithm for excited states calculations in particle-particle random phase approximation
• Implementation of analytical Hartree-Fock gradients for periodic systems
• From a week to less than a day: speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

Uses Software

• Qbox

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