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https://github.com/cmendl/diatomic

Electronic prolate spheroidal orbitals for diatomic molecules

https://github.com/cmendl/diatomic

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Electronic prolate spheroidal orbitals for diatomic molecules

Basic Info
  • Host: GitHub
  • Owner: cmendl
  • License: bsd-2-clause
  • Language: Matlab
  • Default Branch: master
  • Size: 7.86 MB
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  • Watchers: 2
  • Forks: 1
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Created over 11 years ago · Last pushed about 11 years ago
Metadata Files
Readme License

README.md

Electronic prolate spheroidal orbitals for diatomic molecules

Mathematica notebooks computing electronic prolate spheroidal orbitals for diatomic molecules, i.e., solving the two-center single-electron Schrodinger equation, and calculating Coulomb and exchange integrals of these orbitals; see Ref. 1 and 2 for details. To run the notebooks, the FermiFab toolbox (Ref. 3) is required.

File structure

  • diatomic_base.m: Mathematica package defining the core computational routines
  • homonuclear_levels.nb: single-electron energy levels in dependence of Z*R, homonuclear case, where R is the nuclear distance (bond length) and Z the nuclear charge
  • heteronuclear_levels.nb: single-electron energy levels, heteronuclear case
  • diatomic_coulomb_m*.nb pre-computation of Coulomb integral tables
  • oxygen*.nb ground state energy of the O2 molecule for various symmetries, using the prolate spheroidal orbitals as single-electron basis
  • carbon_monoxide.nb ground state energy of the CO molecule

License

Copyright (c) 2011-2012, Christian B. Mendl
All rights reserved.
http://christian.mendl.net

This program is free software; you can redistribute it and/or modify it under the terms of the Simplified BSD License http://www.opensource.org/licenses/bsd-license.php

References

  1. Christian B. Mendl
    Efficient algorithm for two-center Coulomb and exchange integrals of electronic prolate spheroidal orbitals
    J. Comput. Phys. 231, 51575175 (2012), arXiv:1203.6256
  2. M. Aubert, N. Bessis and G. Bessis
    Prolate-spheroidal orbitals for homonuclear and heteronuclear diatomic molecules. I. Basic procedure
    Phys. Rev. A 10, 5160 (1974) DOI
  3. Christian B. Mendl
    The FermiFab toolbox for fermionic many-particle quantum systems
    Comput. Phys. Commun. 182, 1327-1337 (2011), arXiv:1103.0872
    URL http://sourceforge.net/projects/fermifab

Owner

  • Name: Christian B. Mendl
  • Login: cmendl
  • Kind: user
  • Location: Munich, Germany
  • Company: Technische Universität München

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