Finite-element methods in electronic-structure theory

DOI10.1016/S0010-4655(00)00212-5zbMath0984.81038OpenAlexW2109727643WikidataQ127293205 ScholiaQ127293205MaRDI QIDQ5936512

C. Y. Fong, P. A. Sterne, B. M. Klein, John Ernest Pask

Publication date: 14 May 2002

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/s0010-4655(00)00212-5

zbMATH Keywords

polynomialslifetimeab initio calculationsab initio solid-statebasis-oriented approachesconvergence can be controlledFE basesLMTO basedperiodic solidpositron distributionreal-space-gridSchrödinger and Poisson equationsSi pseudo-charge-densityunit cell of 4092 atoms

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Research exposition (monographs, survey articles) pertaining to quantum theory (81-02)

Related Items (21)

Higher-Order Finite Element Methods for Kohn-Sham Density Functional Theory ⋮ Real-space density functional theory and time dependent density functional theory using finite/infinite element methods ⋮ Higher-order adaptive finite-element methods for Kohn-Sham density functional theory ⋮ Fast solution of Schrödinger's equation using linear combinations of plane waves ⋮ The finite-element time-domain method for elastic band-structure calculations ⋮ On the adaptive finite element analysis of the Kohn-Sham equations: methods, algorithms, and implementation ⋮ A finite element configuration interaction method for Wigner localization ⋮ ELSI: a unified software interface for Kohn-Sham electronic structure solvers ⋮ The reduced basis method in all-electron calculations with finite elements ⋮ An \(h\)-adaptive finite element solver for the calculations of the electronic structures ⋮ Higher-order adaptive finite-element methods for orbital-free density functional theory ⋮ \({h-P}\) finite element approximation for full-potential electronic structure calculations ⋮ B-splines and NURBS based finite element methods for Kohn-Sham equations ⋮ A variational \(R\)-matrix finite element procedure for solving ultra-cold collision problems ⋮ Numerical approximations of a nonlinear eigenvalue problem and applications to a density functional model ⋮ Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh ⋮ Classical and enriched finite element formulations for Bloch-periodic boundary conditions ⋮ NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations ⋮ Adaptive Finite Element Approximations for Kohn--Sham Models ⋮ On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation ⋮ Cyclic density functional theory: a route to the first principles simulation of bending in nanostructures

Cites Work

• Multiscale computation with interpolating wavelets
• Superconvergence in Finite Element Methods and Meshes That are Locally Symmetric with Respect to a Point
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