-
ABINIT
13 May 2004 | Tools | Contributor(s): Amritanshu Palaria, Xufeng Wang, Benjamin P Haley, Matteo Mannino, Gerhard Klimeck
Run the community code ABINIT for electronic structure calculations under density functional theory through a convenient graphical user interface
-
nano-Materials Simulation Toolkit
08 Aug 2006 | Tools | Contributor(s): Alejandro Strachan, Amritanshu Palaria, Ya Zhou, Janam Jhaveri
Molecular Dynamics simulations of nano-materials
-
A MATLAB code for Hartree Fock calculation of H-H ground state bondlength and energy using STO-4G
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 system that accounts for the antisymmetric (fermion) nature of electronic wavefunction but does not account …