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Franck-Condon Overlap Integrals
29 May 2014 | | 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 | | 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 composition may change, one or more axes of the diagram. In the sub-space formed by only the composition...
A MATLAB code for Hartree Fock calculation of H-H ground state bondlength and energy using STO-4G
out of 5 stars
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 non-relativistic 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...