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

DOI10.1016/J.CPC.2009.12.021MaRDI QIDQ615152zbMATH OpenOpenAlexWikidataFDO

Authors Ivan Duchemin, François Gygi

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)

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Cites work

• scientific article; zbMATH DE number 49526 (Why is no real title available?)
• Finite Elastic Strain of Cubic Crystals
• Orbital-dependent density functionals: theory and applications
• The Compressibility of Media under Extreme Pressures
• The Solution of Singular-Value and Symmetric Eigenvalue Problems on Multiprocessor Arrays

Cited in

(9)

• Analysis of self-consistent extended Hückel theory (SC-EHT): a new look at the old method
• 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
• scientific article; zbMATH DE number 4108120 (Why is no real title available?)
• 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

Describes a project that uses

Uses Software

• Qbox

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