Finite Element Approximations in Orbital-Free Density Functional Theory
finite element methodlinear eigenvalue problemorbital-free density functional theoryThomas-Fermi-Hohenberg-Kohn (TF-HK) equation
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)
- Chapter 7: Shell-correction and orbital-free density-functional methods for finite systems
- Chapter 11: Orbital-free embedding calculations of electronic spectra
- Electronic Structure Calculations at Macroscopic Scales using Orbital-Free DFT
- Non-periodic finite-element formulation of orbital-free density functional theory
- Finite-element methods in electronic-structure theory
- Higher-order adaptive finite-element methods for orbital-free density functional theory
- 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
- 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
- Multi-domain muffin tin finite element density functional calculations for small molecules
- Linear scaling discontinuous Galerkin density matrix minimization method with local orbital enriched finite element basis: 1-D lattice model system
- 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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