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Franck-Condon Overlap Integrals
29 May 2014 | Downloads | Contributor(s): Bryan M. Wong
Franck-Condon 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 | Downloads | Contributor(s): Amritanshu Palaria
In material science and chemical thermodynamics, phase diagrams play an important role. In composition-phase diagrams, compositions of the various components constitute, depending on how the...
A MATLAB code for Hartree Fock calculation of H-H ground state bondlength and energy using STO-4G
5.0 out of 5 stars
08 Aug 2006 | Downloads | 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 non-relativistic treatment of many electron...
MATLAB Scripts for "Quantum Transport: Atom to Transistor"
15 Mar 2005 | Downloads | 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...