Solid State Physics
in Mathematica
 
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Solid State Physics Mathematica package

The solid state physics package in Mathematic is being merged with Quanty. Combining the speed of Quanty with the flexibility of Mathematica Everything that used to work still works, and many more excited things will happen. For now the only change here is that you are redirected to the site of Quanty when you try to download or register for the package.

Mathematica is a script-language that allows one to quickly do some calculations and test basic ideas. During my studies I programed simple routines giving extra insight in the topics studied. I still test many of the ideas for new routines I implement in C first in Mathematica as one can program rather powerful programs with one-liners. The consequence is that over the years the collection of subroutines grew and the current package is the result. The package was never meant to do high performance computation in the field of solid state physics, non the less it turns out one can do pretty involved stuff with modern computers and a script language. Any calculation done with these packages can be done with the use of (substantial) less computational resources in a dedicated program written in C. But then again, human resources are often a much larger bottleneck than computation power.

The package contains functions to do crystal-field, ligand-field and tight-binding band-structure calculations. It allows one to read the tight binding band-structure Hamiltonian based on localized Wannier functions from several DFT programs. It furthermore contains information on crystallographic point-groups and for the rare earth systems on Steven's operators. One can calculate a variety of spectroscopy techniques and ground state expectation values.

The general idea of these packages in a script language is that the user should be able to model materials and calculate ground-state expectation values or spectra of which I, the author, did not think about. If you know how to calculate the properties of interest in Mathematica it will be easy to transform this to C giving the often needed gain in computational speed.


 
     
 
   
 

 

 

 
 
© Maurits W. Haverkort