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

DOI10.1016/S0010-4655(01)00457-XzbMath0990.81026OpenAlexW2046539773MaRDI QIDQ1348053

Janez Mavri, Jernej Stare

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)

Related Items (1)

Solving the vibrational Schrödinger equation on an arbitrary multidimensional potential energy surface by the finite element method

Uses Software

• gnuplot
• GAUSSIAN

Cites Work

• Unnamed Item
• Solving the 1-, 2-, and 3-dimensional Schrödinger equation for multiminima potentials using the Numerov-Cooley method. An extrapolation formula for energy eigenvalues
• A modular molecular dynamics / quantum dynamics program for non-adiabatic proton transfers in solution
• Structure and thermal properties associated with some hydrogen bonds in crystals, II. Thermal expansion

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