Analysis of the divide-and-conquer method for electronic structure calculations

DOI10.1090/mcom/3066zbMath1344.65053arXiv1411.0066OpenAlexW2964283350MaRDI QIDQ5741497

Jingrun Chen, Jian-feng Lu

Publication date: 25 July 2016

Published in: Mathematics of Computation (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1411.0066

zbMATH Keywords

numerical exampledensity functional theoryexponential decayelectronic structure calculationsdivide-and-conquer methodgap assumption

Mathematics Subject Classification ID

Numerical mathematical programming methods (65K05) Polyhedral combinatorics, branch-and-bound, branch-and-cut (90C57) Technical applications of optics and electromagnetic theory (78A55)

Related Items (4)

Body-ordered approximations of atomic properties ⋮ Thermodynamic limit of crystal defects with finite temperature tight binding ⋮ Point defects in tight binding models for insulators ⋮ Numerical methods for Kohn–Sham density functional theory

Cites Work

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• The electronic structure of smoothly deformed crystals: Wannier functions and the Cauchy-Born Rule
• Moment analysis for localization in random Schrödinger operators
• Multilevel domain decomposition for electronic structure calculations
• Decay Properties of Spectral Projectors with Applications to Electronic Structure
• The Kohn-Sham equation for deformed crystals
• Electronic Structure
• On kernels, eigenvalues, and eigenfunctions of operators related to elliptic problems

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