A mathematical introduction to electronic structure theory

DOI10.1137/1.9781611975802MaRDI QIDQ5232168zbMATH OpenOpenAlexFDO

Authors Lin Lin, Jianfeng Lu

Publication date 29 August 2019

Full work available at URL https://doi.org/10.1137/1.9781611975802

zbMATH Keywords

density functional theoryelectronic structure theoryKohn-Shamlinear response theory

Mathematics Subject Classification ID

Introductory exposition (textbooks, tutorial papers, etc.) pertaining to quantum theory (81-01) Quantum state spaces, operational and probabilistic concepts (81P16) Many-body theory; quantum Hall effect (81V70) Introductory exposition (textbooks, tutorial papers, etc.) pertaining to statistical mechanics (82-01) Irreversible thermodynamics, including Onsager-Machlup theory (82B35) Irreversible thermodynamics, including Onsager-Machlup theory (82C35) Statistical mechanics of solids (82D20) Computational density functional analysis in statistical mechanics (82M36)

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Cited in

(14)

• A heuristic independent particle approximation to determinantal point processes
• Numerical stability and efficiency of response property calculations in density functional theory
• A mathematical perspective on density functional perturbation theory
• Electronic Structure
• Numerical methods for Kohn–Sham density functional theory
• Electronic Structure
• Convergence analysis of direct minimization and self-consistent iterations
• Gradient Flow Finite Element Discretisations with Energy-Based Adaptivity for Excited States of Schrödinger's Equation
• Modeling of electronic dynamics in twisted bilayer graphene
• A posteriori error estimate and adaptivity for QM/MM models of crystalline defects
• A rigorous formulation of density functional theory for spinless fermions in one dimension
• Algebraic varieties in quantum chemistry
• The density-density response function in time-dependent density functional theory: mathematical foundations and pole shifting
• Collect, commit, expand: efficient CPQR-based column selection for extremely wide matrices

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