An Orbital Free ab initio Method: Applications to Liquid Metals and Clusters

DOI10.1142/9789814436731_0004zbMath1378.82004OpenAlexW2500537189MaRDI QIDQ4591462

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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_0004

zbMATH Keywords

density functional theorymolecular dynamicselectron densityelectron kinetic energyKohn-Sham approachliquid metal system

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) NLS equations (nonlinear Schrödinger equations) (35Q55) Atomic physics (81V45) Interface problems; diffusion-limited aggregation arising in equilibrium statistical mechanics (82B24) Quantum equilibrium statistical mechanics (general) (82B10) Statistical mechanics of metals (82D35) Statistical mechanics of liquids (82D15) Numerical methods for Hamiltonian systems including symplectic integrators (65P10)

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