Mathematica Packages

The following are some (hopefully useful) Mathematica packages.
To install:
  1. Download and unzip a package.
  2. Copy the *.m files to any directory on your Mathematica search path.
  3. Run in entirety any of the Example files in Mathematica (ver 6.0 or later) to see what the package can do.
  4. If you are interested, re-run the Example line-by-line.
  5. Extensive comments in these Example files are meant to serve as a user guide.
  6. Use ? or ?? on any function to get more technical infos.

File Description Last Updated
Group Theory Basics Point groups:
  • group operators in 3-D Euclidean space
  • group multiplications and multiplcation tables
  • classes, cosets, coset multiplications
  • subgroups, invariant subgroups, factor groups
  • regular representations
  • projection operators, irreducible vector basis
  • permutation groups
  • Aug 20, 2013
    Point Groups Point groups:
  • irreducible representations
  • character tables
  • polynomial bases, rotation bases
  • reduction of representations
  • ... Group Theory Basics is required.
    Aug 20, 2013
    Character Tables A stand-alone notebook for calculating the character table of any non-cubic point group.
    A version that requires the Group.m package was already included in Point Groups
    Aug 20, 2013
    Molecules Molecules:
  • vibration (valence bond model)
  • electron (tight-binding sp3 model)
  • ball & sticks graphics
  • animations of normal mode vibrations
  • contour plots of electronic wavefunctions
  • surface plots of electron densities
  • Aug 20, 2013
    Molecules with Group Theories Molecular properties with symmetry considerations:
  • block diagonalization of the dynamical or hamiltonian matrix
  • ... combines GroupBasics, Group, and Molecule packages
    Aug 20, 2013
    Crystals Crystals:
  • lattice graphics
  • phonons (Born model)
  • band structures:
  • ... tight-binding sp3 model
    ... empirical pseudopotential model
    Aug 20, 2013

  • All-in-one zip file version is Here Aug 20, 2013

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