Electronic Structure Calculations at Macroscopic Scales using Orbital-Free DFT

DOI10.1142/9789814436731_0005zbMath1378.82009OpenAlexW1609379637MaRDI QIDQ4591464

Balachandran G. Radhakrishnan, Vikram 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

finite element discretizationelectronic structure calculationsorbital-free density functional theoryaluminum crystalsmulti-million atoms

Mathematics Subject Classification ID

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

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