Simulation Packages

QUANTUM-CHEMICAL PROGRAMS

VASP     Vienna Ab-intio Simulation Package - uses plane waves as basis sets, powerful for periodic structures.

Guassian     Poweful electronic structure calculation based on Gaussian-type orbitals.

GuassView     User friendly graphical interface for Gaussian.

HyperChem     Molecular modeling package based on Slater-type orbitals.

SIESTA     Spanish Initiative for Electronic Simulation with Thousands of Atoms - a package that enables electronics structures and ab-initio molecular dynamics simulations of molecules and solids (freely licensed for academia).

Smeagol     Spin separable abi-initio electronic transport code based on NEGF formalism and DFT based input file as incorporated into SIESTA (freely licensed to academia).

ArgusLab     Program for molecualr modeling, graphics, and drug design (freeware).

GAMESS-US     General Atomic and Molecular Electronic structure system - ab-initio quantum chemistry package (freely licensed to academia).

MOPAC     Molecular Orbital PACkage - A semi-emperical quantum chemistry program based on Dewar and Thiel's NDDO approximation (freely licensed to academia).

Molden     A package for displaing molecular orbitals and electron densities as well as read all the required information from output files of the following programs: Gaussian | GAMESS-US | GAMESS-UK | MOPAC (freely licensed for academia).

Molekel     Multi-platform molecular visualization program (freely licensed for academia).

ATK     Atomistix ToolKit - A first principles electronic structure program which is based on TranSIESTA-C code capable of modeling electrical properties of nanostructured systems coupled to semi-infinite electrodes (free trial version).

VNL     Virtual Nano Lab - Based on ATK that combines powerful atomic-scale modeling techniques with a user friendly graphical interface for simulation and analysis of the atomic scale electronic and transport properties of nanoscale devices, including spin-polarized calculations (free trial version).

GAMESS-UK     ab-initio molecular electronic structure program for performing SCF-, DFT- and MCSCF-gradient calculations and variety of techniques for post Hartree-Fock calculations.


MATHEMIATICAL SOFTWARE/TOOLS

Matlab     A numerical computing environment and programming language. Extremely useful in matrix manipulation, plotting of functions and data, implementation of algorithms, creation of user interfaces, and interfacing with programs in other languages.

Mathematica     Mathematical software that is particularly useful in obtaining analytical results.

Mathcad     Desktop software for perfoming and documenting calculations that is very useful for certain types of engineering design.

OriginPro     Provides a data analysis and graphing workspace for scientists and engineering, ofering analysis tools for statistics, fitting, image processing, and signal processing.

Fortran compilers     indispensable to compile many source codes.

C/C++ compilers     indispensable to compile many source codes.