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

aluminum crystalselectronic structure calculationsfinite element discretizationmulti-million atomsorbital-free density functional theory

Mathematics Subject Classification ID

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

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)

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

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