Finite Element Approximations in Orbital-Free Density Functional Theory

DOI10.1142/9789814436731_0008zbMATH Open1378.82006OpenAlexW2479895125MaRDI QIDQ4591471FDOQ4591471

Authors: Huajie Chen, Aihui Zhou 

Publication date: 17 November 2017

Published in: Recent Progress in Orbital-free Density Functional Theory (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1142/9789814436731_0008

Recommendations

• Chapter 7: Shell-correction and orbital-free density-functional methods for finite systems
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• Electronic Structure Calculations at Macroscopic Scales using Orbital-Free DFT
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• Chapter 4: An orbital free ab initio method: applications to liquid metals and clusters
• Density functional theory calculations using the finite element method
• Orbital-dependent density functionals: theory and applications
• \({h-P}\) finite element approximation for full-potential electronic structure calculations

zbMATH Keywords

finite element methodlinear eigenvalue problemorbital-free density functional theoryThomas-Fermi-Hohenberg-Kohn (TF-HK) equation

Mathematics Subject Classification ID

Numerical optimization and variational techniques (65K10) PDEs in connection with statistical mechanics (35Q82) Integro-partial differential equations (35R09) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Methods of reduced gradient type (90C52) Quantum equilibrium statistical mechanics (general) (82B10)

Cited In (9)

• Higher-order adaptive finite-element methods for orbital-free density functional theory
• Phaseless Imaging by Reverse Time Migration: Acoustic Waves
• Chapter 7: Shell-correction and orbital-free density-functional methods for finite systems
• Non-periodic finite-element formulation of orbital-free density functional theory
• Accurate finite element method for atomic calculations based on density functional theory and Hartree-Fock method
• Linear scaling discontinuous Galerkin density matrix minimization method with local orbital enriched finite element basis: 1-D lattice model system
• Multi-domain muffin tin finite element density functional calculations for small molecules
• Electronic Structure Calculations at Macroscopic Scales using Orbital-Free DFT
• Towards the Description of Covalent Bonds in Subsystem Density-Functional Theory

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