Numerical quadrature in the Brillouin zone for periodic Schrödinger operators

DOI10.1007/s00211-019-01096-wOpenAlexW2999834410WikidataQ126397716 ScholiaQ126397716MaRDI QIDQ2305037

Eric Cancès, Damiano Lombardi, David Gontier, Virginie Ehrlacher, Antoine Levitt

Publication date: 10 March 2020

Published in: Numerische Mathematik (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1805.07144

Mathematics Subject Classification ID

Stability and convergence of numerical methods for ordinary differential equations (65L20) Applications to the sciences (65Z05) Numerical integration (65D30)

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Practical Error Bounds for Properties in Plane-Wave Electronic Structure Calculations, A General Algorithm for Calculating Irreducible Brillouin Zones, Finite-size effects in response functions of molecular systems, Screening in the finite-temperature reduced Hartree-Fock model, Second-Order Homogenization of Periodic Schrödinger Operators with Highly Oscillating Potentials, Efficient extraction of resonant states in systems with defects, A method of calculating bandstructure in real-space with application to all-electron and full potential, Unified analysis of finite-size error for periodic Hartree-Fock and second order Møller-Plesset perturbation theory, Numerical stability and efficiency of response property calculations in density functional theory, Modified-operator method for the calculation of band diagrams of crystalline materials, Coherent electronic transport in periodic crystals, Point defects in tight binding models for insulators

Cites Work

• Quadratic and cubic tetrahedron methods for Brillouin zone integration
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