Numerical solution of singular ODE eigenvalue problems in electronic structure computations

DOI10.1016/J.CPC.2010.05.006MaRDI QIDQ536962zbMATHOpenAlexFDO

Authors Robert Hammerling, Othmar Koch, Christa Simon, E. B. Weinmüller

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)

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Cites work

• scientific article; zbMATH DE number 3130133 (Why is no real title available?)
• scientific article; zbMATH DE number 490142 (Why is no real title available?)
• scientific article; zbMATH DE number 3187607 (Why is no real title available?)
• A new multi-purpose software package for Schrödinger and Sturm-Liouville computations
• A numerical procedure to solve the multichannel Schrödinger eigenvalue problem
• Algorithm 810: The SLEIGN2 Sturm-Liouville Code
• An Improved Eigenvalue Corrector Formula for Solving the Schrodinger Equation for Central Fields
• Bound state solutions of the Hulthén potential by using the asymptotic iteration method
• Collocation Methods for Singular Boundary Value Problems
• Collocation methods for the solution of eigenvalue problems for singular ordinary differential equations
• Computation of self-similar solution profiles for the nonlinear Schrödinger equation
• Difference Approximations for Boundary and Eigenvalue Problems for Ordinary Differential Equations
• Difference Methods for Boundary Value Problems with a Singularity of the First Kind
• Efficient mesh selection for collocation methods applied to singular BVPs
• Efficient numerical solution of the density profile equation in hydrodynamics
• Electronic Structure
• Explicit exponentially fitted methods for the numerical solution of the Schrödinger equation
• From nonlinear PDEs to singular ODEs
• Mathematical methods in quantum mechanics. With applications to Schrödinger operators.
• Mathematical software for Sturm-Liouville problems
• On the accuracy of finite difference approximations to the eigenvalues of differential and integral operators
• The Numerical Solution of Boundary Value Problems with an Essential Singularity

Cited in

(14)

• Neumann problems with time singularities
• On the calculation of the finite Hankel transform eigenfunctions
• Properties of the set of positive solutions to Dirichlet boundary value problems with time singularities
• Fractional BVPs with strong time singularities and the limit properties of their solutions
• A spectral transform method for singular Sturm-Liouville problems with applications to energy diffusion in plasma physics
• The spectral Ewald method for singly periodic domains
• Asymptotic properties of Kneser solutions to nonlinear second order ODEs with regularly varying coefficients
• Periodic BVPs in ODEs with time singularities
• Near critical, self-similar, blow-up solutions of the generalised Korteweg-de Vries equation: asymptotics and computations
• Numerical simulation of flow in smectic liquid crystals
• Collocation methods for the solution of eigenvalue problems for singular ordinary differential equations
• Convergence of collocation schemes for boundary value problems in nonlinear index 1 DAEs with a singular point
• Positive blow-up solutions of nonlinear models from real world dynamics
• Approximation of eigenvalues of Sturm-Liouville problems defined on a semi-infinite domain

Describes a project that uses

Uses Software

• MATSLISE
• SLEDGE
• SLEIGN2
• bvpsuite

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