Numerical solution of singular ODE eigenvalue problems in electronic structure computations

DOI10.1016/j.cpc.2010.05.006zbMath1216.65096OpenAlexW2107287548MaRDI QIDQ536962

Robert Hammerling, Ewa B. Weinmüller, Christa Simon, Othmar Koch

Publication date: 31 May 2011

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2010.05.006

zbMATH Keywords

eigenfunctionsmatrix methodpolynomial collocationelectronic structure computationfullpotential core solversingular eigenvalue problemssingular Schrödinger equations

Mathematics Subject Classification ID

Particular ordinary differential operators (Dirac, one-dimensional Schrödinger, etc.) (34L40) Numerical approximation of eigenvalues and of other parts of the spectrum of ordinary differential operators (34L16) Numerical solution of eigenvalue problems involving ordinary differential equations (65L15)

Related Items (12)

Numerical simulation of flow in smectic liquid crystals ⋮ Neumann problems with time singularities ⋮ Fractional BVPs with strong time singularities and the limit properties of their solutions ⋮ Properties of the set of positive solutions to Dirichlet boundary value problems with time singularities ⋮ Near critical, self-similar, blow-up solutions of the generalised Korteweg-de Vries equation: asymptotics and computations ⋮ Positive blow-up solutions of nonlinear models from real world dynamics ⋮ Periodic BVPs in ODEs with time singularities ⋮ Asymptotic properties of Kneser solutions to nonlinear second order ODEs with regularly varying coefficients ⋮ Convergence of collocation schemes for boundary value problems in nonlinear index 1 DAEs with a singular point ⋮ On the calculation of the finite Hankel transform eigenfunctions ⋮ Approximation of eigenvalues of Sturm-Liouville problems defined on a semi-infinite domain ⋮ A Spectral Transform Method for Singular Sturm--Liouville Problems with Applications to Energy Diffusion in Plasma Physics

Uses Software

• MATSLISE
• SLEDGE
• SLEIGN2
• bvpsuite

Cites Work

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• Electronic Structure
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• An Improved Eigenvalue Corrector Formula for Solving the Schrodinger Equation for Central Fields

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