Tags: ab initio

Tools (1-11 of 11)

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

    11 Jun 2015 | Tools | 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.

    https://nanohub.org/resources/amobt

  2. ABINIT

    01 Aug 2008 | 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

    https://nanohub.org/resources/ABINIT

  3. CNDO/INDO

    29 Feb 2008 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers

    Semi-empirical Molecular Orbital calculations.

    https://nanohub.org/resources/CNDO

  4. Matdcal

    05 May 2008 | Tools | Contributor(s): Kirk H. Bevan

    Non-equilibrium Green's Function Density Functional Theory Simulator

    https://nanohub.org/resources/Matdcal

  5. MIT Atomic Scale Modeling Toolkit

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

    Tools for Atomic Scale Modeling

    https://nanohub.org/resources/ucb_compnano

  6. Molecular Exploration Tool

    10 Dec 2015 | Tools | Contributor(s): Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman

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

    https://nanohub.org/resources/molexpl

  7. nanoMATERIALS SeqQuest DFT

    01 Feb 2010 | Tools | Contributor(s): Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan

    DFT calculations of materials

    https://nanohub.org/resources/nmst_dft

  8. Northwestern University Initiative for Teaching Nanoscience

    20 Aug 2008 | Tools | Contributor(s): Baudilio Tejerina

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

    https://nanohub.org/resources/nuitns

  9. QC-Lab

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

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

    https://nanohub.org/resources/qclab

  10. Theoretical Electron Density Visualizer

    07 Jul 2008 | Tools | Contributor(s): Baudilio Tejerina

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

    https://nanohub.org/resources/tedvis

  11. UV/Vis Spectra simulator

    15 Apr 2008 | Tools | Contributor(s): Baudilio Tejerina

    This tool computes molecular electronic spectra.

    https://nanohub.org/resources/uvspec