Multilevel domain decomposition for electronic structure calculations

DOI10.1016/j.jcp.2006.06.049zbMath1147.81021arXivphysics/0511057OpenAlexW1964085973MaRDI QIDQ870603

Eric Cancès, Maxime Barrault, Claude Le Bris, William W. Hager

Publication date: 13 March 2007

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/physics/0511057

zbMATH Keywords

domain decomposition methodelectronic structure calculationscomputational chemistrylinear scaling methodorder-\(N\) method

Mathematics Subject Classification ID

Multigrid methods; domain decomposition for boundary value problems involving PDEs (65N55) Molecular physics (81V55)

Related Items (7)

Møller-Plesset (MP2) energy correction using tensor factorization of the grid-based two-electron integrals ⋮ Inexact restoration method for minimization problems arising in electronic structure calculations ⋮ Fast and accurate 3D tensor calculation of the Fock operator in a general basis ⋮ Analysis of the divide-and-conquer method for electronic structure calculations ⋮ Tensor numerical methods for multidimensional PDES: theoretical analysis and initial applications ⋮ Numerical methods for Kohn–Sham density functional theory ⋮ A sublinear-scaling approach to density-functional-theory analysis of crystal defects

Uses Software

• LAPACK
• GAUSSIAN

Cites Work

• Unnamed Item
• Unnamed Item
• Analytic Properties of Bloch Waves and Wannier Functions
• Computational chemistry from the perspective of numerical analysis
• LAPACK Users' Guide
• Solution of Sparse Indefinite Systems of Linear Equations
• A comparison of eigensolvers for large-scale 3D modal analysis using AMG-preconditioned iterative methods

This page was built for publication: Multilevel domain decomposition for electronic structure calculations