Large scale density functional calculations

MaRDI QIDQ3512095zbMATH OpenFDO

Authors Jürg Hutter

Publication date 11 July 2008

Mathematics Subject Classification ID

Numerical methods for Hamiltonian systems including symplectic integrators (65P10) Chemical kinetics in thermodynamics and heat transfer (80A30) Many-body theory; quantum Hall effect (81V70)

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Cited in

(7)

• Krylov Subspace Method for Molecular Dynamics Simulation Based on Large-Scale Electronic Structure Theory
• scientific article; zbMATH DE number 833634 (Why is no real title available?)
• Multiscale analysis of density functional theory
• KOHN-SHAM CALCULATIONS COMBINED WITH AN AVERAGE PAIR-DENSITY FUNCTIONAL THEORY
• Towards black-box linear scaling optimization in Hartree-Fock and Kohn-Sham theories
• RESCU: a real space electronic structure method
• Large-scale semidefinite programs in electronic structure calculation

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