Electronic Structure Calculations at Macroscopic Scales using Orbital-Free DFT

DOI10.1142/9789814436731_0005MaRDI QIDQ4591464zbMATH OpenOpenAlexFDO

Authors Balachandran G. Radhakrishnan, V. Gavini

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_0005

zbMATH Keywords

orbital-free density functional theoryfinite element discretizationelectronic structure calculationsaluminum crystalsmulti-million atoms

Mathematics Subject Classification ID

Laplace operator, Helmholtz equation (reduced wave equation), Poisson equation (35J05) Electro- and magnetostatics (78A30) NLS equations (nonlinear Schrödinger equations) (35Q55) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Motion of charged particles (78A35) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Atomic physics (81V45) Interacting particle systems in time-dependent statistical mechanics (82C22) Statistical mechanics of metals (82D35) Quantum equilibrium statistical mechanics (general) (82B10) Finite element, Galerkin and related methods applied to problems in optics and electromagnetic theory (78M10) Optimization problems in optics and electromagnetic theory (78M50)

Recommendations

• Chapter 11: Orbital-free embedding calculations of electronic spectra
• Finite Element Approximations in Orbital-Free Density Functional Theory
• Chapter 7: Shell-correction and orbital-free density-functional methods for finite systems
• Chapter 4: An orbital free ab initio method: applications to liquid metals and clusters
• Phaseless Imaging by Reverse Time Migration: Acoustic Waves
• Chapter 13: Analytic approach and Monte Carlo sampling for electron correlations
• Accurate Computation of the Non-Interacting Kinetic Energy from Electron Densities
• Issues and challenges in orbital-free density functional calculations
• Recent progress in orbital-free density functional theory
• Orbital-dependent density functionals: theory and applications

Cited in

(8)

• Phaseless Imaging by Reverse Time Migration: Acoustic Waves
• Chapter 7: Shell-correction and orbital-free density-functional methods for finite systems
• Coarse-graining Kohn-Sham density functional theory
• Quasi-continuum orbital-free density-functional theory: a route to multi-million atom non-periodic DFT calculation
• ATLAS: a real-space finite-difference implementation of orbital-free density functional theory
• Accurate Computation of the Non-Interacting Kinetic Energy from Electron Densities
• Finite Element Approximations in Orbital-Free Density Functional Theory
• Towards the Description of Covalent Bonds in Subsystem Density-Functional Theory

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