Finite element calculations for systems with multiple Coulomb centers

DOI10.1016/J.CAM.2012.02.005MaRDI QIDQ448453zbMATH OpenOpenAlexFDO

Authors Moritz Braun

Publication date 6 September 2012

Published in Journal of Computational and Applied Mathematics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cam.2012.02.005

zbMATH Keywords

method of finite elements\texttt{Fortran}\texttt{Python}Coulomb centercusp conditioneffective Schrödinger equation

Mathematics Subject Classification ID

NLS equations (nonlinear Schrödinger equations) (35Q55) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Interacting particle systems in time-dependent statistical mechanics (82C22)

Recommendations

• Finite difference schemes and block Rayleigh quotient iteration for electronic structure calculations on composite grids
• Finite Element Approximations to the Discrete Spectrum of the Schrödinger Operator with the Coulomb Potential
• Computational considerations in solving the many electron problem for molecular systems
• Efficient evaluation of the matrix elements of the Coulomb potential between plane waves and Gaussians
• Density functional theory calculations using the finite element method

Cites work

• scientific article; zbMATH DE number 3438337 (Why is no real title available?)
• Arbitrary-level hanging nodes and automatic adaptivity in the hp-FEM
• Classical and enriched finite element formulations for Bloch-periodic boundary conditions
• On the eigenfunctions of many-particle systems in quantum mechanics

Cited in

(2)

• Numerical simulations of screened Coulomb systems. A comparison between hyperspherical and periodic boundary conditions
• Multi-domain muffin tin finite element density functional calculations for small molecules

Describes a project that uses

Uses Software

• Python
• WIEN2k

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