NuSol -- numerical solver for the 3D stationary nuclear Schrödinger equation

DOI10.1016/J.CPC.2015.08.023zbMath1344.81017OpenAlexW1912993457MaRDI QIDQ312061

Helmut Grubmüller, Timo Graen

Publication date: 13 September 2016

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2015.08.023

zbMATH Keywords

Chebyshev collocation2D Numerov method3D Numerov methodDVRhydrogen bond classificationlow barrier hydrogen bondsnuclear Schrödinger equationshort delocalized hydrogen bonds

Mathematics Subject Classification ID

Nuclear physics (81V35) Finite difference methods for initial value and initial-boundary value problems involving PDEs (65M06) Software, source code, etc. for problems pertaining to quantum theory (81-04) Time-dependent Schrödinger equations and Dirac equations (35Q41)

Related Items (2)

Development of the perturbation theory using polynomial solutions ⋮ Theoretical and numerical analysis of a degenerate nonlinear cubic Schrödinger equation

Uses Software

• FEAST
• GAUSSIAN
• NuSol

Cites Work

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• Solving the 1-, 2-, and 3-dimensional Schrödinger equation for multiminima potentials using the Numerov-Cooley method. An extrapolation formula for energy eigenvalues
• An efficient Chebyshev-Lanczos method for obtaining eigensolutions of the Schrödinger equation on a grid
• Numerical solution of the two-dimensional time independent Schrödinger equation with Numerov-type methods
• An Improved Eigenvalue Corrector Formula for Solving the Schrodinger Equation for Central Fields

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