Tags: ab initio

Tools (1-11 of 11)

  1. Molecular Exploration Tool

    01 Aug 2014 | | Contributor(s):: Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman

    The tool can display the molecule structures and run Lammps simulations.

  2. ab initio Model for Mobility and Seebeck coefficient using Boltzmann Transport (aMoBT) equation

    15 May 2015 | | Contributor(s):: Alireza Faghaninia, Joel Ager (editor), Cynthia S Lo (editor)

    ab initio electronic transport model to calculate low-field electrical mobility and Seebeck coefficient of semiconductors in Boltzmann transport framework.

  3. nanoMATERIALS SeqQuest DFT

    04 Feb 2008 | | Contributor(s):: Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan

    DFT calculations of materials

  4. Northwestern University Initiative for Teaching Nanoscience

    12 Aug 2008 | | Contributor(s):: Baudilio Tejerina

    This package allows users to study and analyze of molecular properties using various electronic structure methods.

  5. ABINIT

    13 May 2004 | | 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

  6. Theoretical Electron Density Visualizer

    01 Jul 2008 | | Contributor(s):: Baudilio Tejerina

    TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.

  7. Matdcal

    30 Jan 2008 | | Contributor(s):: Kirk Bevan

    Non-equilibrium Green's Function Density Functional Theory Simulator

  8. UV/Vis Spectra simulator

    04 Mar 2008 | | Contributor(s):: Baudilio Tejerina

    This tool computes molecular electronic spectra.

  9. CNDO/INDO

    09 Oct 2007 | | Contributor(s):: Baudilio Tejerina, Jeff Reimers

    Semi-empirical Molecular Orbital calculations.

  10. MIT Atomic-Scale Modeling Toolkit

    15 Jan 2008 | | Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley

    Tools for Atomic-Scale Modeling

  11. QC-Lab

    14 Feb 2006 | | Contributor(s):: Baudilio Tejerina

    Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules