Convergence rates of supercell calculations in the reduced Hartree−Fock model

DOI10.1051/m2an/2015084zbMath1356.35195arXiv1507.00316OpenAlexW2963601485MaRDI QIDQ2830703

Salma Lahbabi, David Gontier

Publication date: 28 October 2016

Published in: ESAIM: Mathematical Modelling and Numerical Analysis (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1507.00316

zbMATH Keywords

analytic functionsRiemann sumsreduced Hartree-Fock modelsupercell model

Mathematics Subject Classification ID

Stability and convergence of numerical methods for initial value and initial-boundary value problems involving PDEs (65M12) PDEs in connection with quantum mechanics (35Q40)

Related Items (max. 100)

Finite-size effects in response functions of molecular systems ⋮ Numerical stability and efficiency of response property calculations in density functional theory ⋮ Modified-operator method for the calculation of band diagrams of crystalline materials ⋮ Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018 ⋮ Numerical quadrature in the Brillouin zone for periodic Schrödinger operators ⋮ Point defects in tight binding models for insulators ⋮ The reduced Hartree-Fock model with self-generated magnetic fields

Cites Work

• Unnamed Item
• Unnamed Item
• A new approach to the modeling of local defects in crystals: The reduced Hartree-Fock case
• The Thomas-Fermi theory of atoms, molecules and solids
• Triviality of Bloch and Bloch-Dirac bundles
• Analytic Properties of Bloch Waves and Wannier Functions
• A Definition of the Ground State Energy for Systems Composed of Infinitely Many Particles
• On the thermodynamic limit for Hartree-Fock type models

This page was built for publication: Convergence rates of supercell calculations in the reduced Hartree−Fock model