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.

  • Group Basics: deals with the definition of group elements in terms of 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.
  • Point Groups: deals with the irreducible representations of point groups, character tables, polynomial bases, rotation bases, reduction of representations.... GroupBasics is required.
  • Molecules : deals with the vibration (valence bond model) and electron (tight-binding sp3 model) states in molecules, ball & sticks graphics, animations of normal mode vibrations, contour plots of electronic wavefunctions, surface plots of electron densities.
  • Group + Molecules : Molecular properties with symmetry considerations, block diagonalization of the dynamical or hamiltonian matrix: combines GroupBasics, Group, and Molecule packages.
  • Character Table : 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.
  • Crystal : Notebooks dealing with lattice graphics, and the vibrational (Born model) and electronic (tight-binding sp3 & empirical pseudopotential model) states in crystals.
    All in one file is Here

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