
ab initio simulations with ORCA
28 Jul 2015   Contributor(s):: nicolas onofrio, Alejandro Strachan
ab initio and density functional theory calculations dedicated to molecular systems

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

Berkeley GW
27 Sep 2009   Contributor(s):: Alexander S McLeod, Peter Doak, Sahar Sharifzadeh, Jeffrey B. Neaton
This is an educational tool that illustrates the calculation of the electronic structure of materials using manybody perturbation theory within the GW approximation

Computational Catalysis with DFT
07 May 2018   Contributor(s):: Kevin Greenman, Peilin Liao
DFT tool for studying heterogeneous catalysis

DFT calculations with Quantum ESPRESSO
07 Jul 2010   Contributor(s):: Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley
DFT calculations of molecules and solids

DFT Material Properties Simulator
21 Jul 2015   Contributor(s):: Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan, Peilin Liao
Compute electronic and mechanical properties of materials from DFT calculations with 1Click

DFTLDA Helium
29 Nov 2018   Contributor(s):: Dongsheng Wen, Alejandro Strachan
Calculate ground state energy of Helium atom with DFT.

Energies and Lifetimes with ComplexScaling
02 Apr 2012   Contributor(s):: Daniel Lee Whitenack, Adam Wasserman
Calculate the resonance energies and lifetimes of a userdefined potential with a uniform complexscaling transformation.

High Pressure DFT Data
12 Feb 2018   Contributor(s):: Austin Zadoks, Sam Reeve, Karthik Guda Vishnu, Alejandro Strachan
Query and retrieve elastic constants and phase stability data from highpressure DFT calculations

High Throughput DFT Calculation Resources
16 Jun 2017   Contributor(s):: Austin Jacob Zadoks, Karthik Guda Vishnu, Sam Reeve, David M Guzman, Alejandro Strachan
Python functions / libraries / other resources useful for running High Throughput (querybased) DFT calculations on nanoHUB

Matdcal
30 Jan 2008   Contributor(s):: Kirk Bevan
Nonequilibrium Green's Function Density Functional Theory Simulator

MIT AtomicScale Modeling Toolkit
15 Jan 2008   Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for AtomicScale Modeling

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.

nanoMATERIALS SeqQuest DFT
04 Feb 2008   Contributor(s):: Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan
DFT calculations of materials

SIESTA
05 Mar 2008   Contributor(s):: Lucas Wagner, Jeffrey C Grossman, Joe Ringgenberg, daniel richards, Alexander S McLeod, Eric Isaacs, Jeffrey B. Neaton
Use SIESTA to perform electronic structure calculations

Small Molecules in Intense Lasers via TimeDependent Density Functional Theory
24 Jul 2009   Contributor(s):: Marcela Meza, Daniel Lee Whitenack, Adam Wasserman
Simulate the behavior of a hydrogen molecule when illuminated by an intense laser field.