Numerical solving of the vibrational time-independent Schrödinger equation in one and two dimensions using the variational method

DOI10.1016/S0010-4655(01)00457-XMaRDI QIDQ1348053zbMATH OpenOpenAlexFDO

Authors Jernej Stare, Janez Mavri

Publication date 15 May 2002

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

Full work available at URL https://doi.org/10.1016/s0010-4655(01)00457-x

zbMATH Keywords

vibrational spectroscopyab initio or DFT calculated pointsfitting programrectangular basis setshifted Gaussian basis set

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Software, source code, etc. for problems pertaining to quantum theory (81-04)

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Cites work

• scientific article; zbMATH DE number 274379 (Why is no real title available?)
• A modular molecular dynamics / quantum dynamics program for non-adiabatic proton transfers in solution
• Solving the 1-, 2-, and 3-dimensional Schrödinger equation for multiminima potentials using the Numerov-Cooley method. An extrapolation formula for energy eigenvalues
• Structure and thermal properties associated with some hydrogen bonds in crystals, II. Thermal expansion

Cited in

(3)

• Solving the vibrational Schrödinger equation on an arbitrary multidimensional potential energy surface by the finite element method
• NuSol -- numerical solver for the 3D stationary nuclear Schrödinger equation
• Numerical solution of the two-dimensional time independent Schrödinger equation with Numerov-type methods

Describes a project that uses

Uses Software

• GAUSSIAN
• gnuplot

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