
FranckCondon Overlap Integrals
29 May 2014   Contributor(s):: Bryan M. Wong
FranckCondon Overlap Integrals: calculates the vibrational overlap integral between two nuclear wavefunctions using the formalism developed by Sharp and Rosenstock [J. Chem. Phys., 41, 3453 (1964)].

A Python code for material composition lines  composition line utility
11 Sep 2013   Contributor(s):: Amritanshu Palaria
In material science and chemical thermodynamics, phase diagrams play an important role. In compositionphase diagrams, compositions of the various components constitute, depending on how the composition may change, one or more axes of the diagram. In the subspace formed by only the composition...

A MATLAB code for Hartree Fock calculation of HH ground state bondlength and energy using STO4G
08 Aug 2006   Contributor(s):: Amritanshu Palaria
Hartree Fock (HF) theory is one of the basic theories underlying the current understanding of the electronic structure of materials. It is a simple nonrelativistic treatment of many electron system that accounts for the antisymmetric (fermion) nature of electronic wavefunction but does not...

MATLAB Scripts for "Quantum Transport: Atom to Transistor"
15 Mar 2005   Contributor(s):: Supriyo Datta
Tinker with quantum transport models! Download the MATLAB scripts used to demonstrate the physics described in Supriyo Datta's book Quantum Transport: Atom to Transistor. These simple models are less than a page of code, and yet they reproduce much of the fundamental physics observed in...