Mathematica Packages The following are some (hopefully useful) Mathematica packages.
- Download and unzip a package.
- Copy the *.m files to any directory on your Mathematica search path.
- Run in entirety any of the Example files in Mathematica (ver 6.0 or later) to see what the package can do.
- If you are interested, re-run the Example line-by-line.
- Extensive comments in these Example files are meant to serve as a user guide.
- 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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