A mathematical perspective on density functional perturbation theory

DOI10.1088/0951-7715/27/9/1999zbMath1317.35164arXiv1405.1348OpenAlexW3084008020MaRDI QIDQ2924835

Eric Cancès, Nahia Mourad

Publication date: 17 October 2014

Published in: Nonlinearity (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1405.1348

zbMATH Keywords

perturbation theorydensity functional theoryquantum chemistry

Mathematics Subject Classification ID

Nonlinear eigenvalue problems and nonlinear spectral theory for PDEs (35P30) Perturbation theories for operators and differential equations in quantum theory (81Q15) Molecular physics (81V55)

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Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics ⋮ Building Kohn-Sham potentials for ground and excited states ⋮ Numerical stability and efficiency of response property calculations in density functional theory ⋮ Adaptively Compressed Polarizability Operator for Accelerating Large Scale Ab Initio Phonon Calculations ⋮ A numerical study of the extended Kohn-Sham ground states of atoms ⋮ A perturbation-method-based post-processing for the planewave discretization of Kohn-Sham models ⋮ QM/MM Methods for Crystalline Defects. Part 1: Locality of the Tight Binding Model ⋮ Split representation of adaptively compressed polarizability operator ⋮ Numerical methods for Kohn–Sham density functional theory ⋮ Differential equations of quantum mechanics

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