
Molecular Exploration Tool
01 Aug 2014  Tools  Contributor(s): Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman
The tool can display the molecule structures and run Lammps simulations.
http://nanohub.org/resources/molexpl

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 lowfield electrical mobility and Seebeck coefficient of semiconductors in Boltzmann transport framework.
http://nanohub.org/resources/amobt

Lecture 4: The abinitio Wigner Monte Carlo Method
18 Nov 2014  Online Presentations  Contributor(s): Jean Michel D Sellier
In this lecture, Dr. Sellier discusses the abinitio Wigner Monte Carlo method for the simulation of strongly correlated systems.
http://nanohub.org/resources/21701

IMA 2013 UQ: DFTbased Thermal Properties: Three Levels of Error Management
02 Apr 2014  Online Presentations  Contributor(s): Kurt Lejaeghere
It is often computationally expensive to predict finitetemperature properties of a crystal from densityfunctional theory (DFT). The temperaturedependent thermal expansion coefficient α, for...
http://nanohub.org/resources/20311

Largescale first principles configuration interaction calculations of optical absorption in boron clusters
07 Mar 2012  Papers  Contributor(s): Ravindra L Shinde
We have performed systematic largescale allelectron correlated calculations on boron clusters
Bn (n=2–5), to study their linear optical absorption spectra. Several possible isomers of each...
http://nanohub.org/resources/13404

Tutorial 1: Atomistic Material Science  ab initio simulations of materials
03 Nov 2011  Online Presentations  Contributor(s): Alejandro Strachan
This lecture introduces first principles electronic structure calculations of materials properties.
It describes the approximations made to the manybody Schrodinger equation in Hartree Fock and...
http://nanohub.org/resources/11917

OPV: Time Domain Ab Initio Studies of OrganicInorganic Composites for Solar Cells
31 Jan 2011  Online Presentations  Contributor(s): Oleg Prezhdo
This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both...
http://nanohub.org/resources/10507

OPV: Large Scale Ab Initio Simulation for Charge Transport in Disordered Organic Systems
31 Jan 2011  Online Presentations  Contributor(s): LinWang Wang
This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both...
http://nanohub.org/resources/10500

Tutorial 3: Materials Simulation by FirstPrinciples Density Functional Theory
14 Sep 2010  Courses  Contributor(s): Umesh V. Waghmare
This twopart lecture will provide an introduction to firstprinciples density functional theory based methods for simulation of materials, with a focus on determination of interatomic force...
http://nanohub.org/resources/9716

Tutorial 3b: Materials Simulation by FirstPrinciples Density Functional Theory II
14 Sep 2010  Online Presentations  Contributor(s): Umesh V. Waghmare
This lecture is part of the
2010 NCN@Purdue Summer School: Electronics from the Bottom Up.
“Electronics from the Bottom Up” is an educational initiative designed to bring a new perspective...
http://nanohub.org/resources/9684

Ripples and Warping of Graphene: A Theoretical Study
08 Jun 2010  Online Presentations  Contributor(s): Umesh V. Waghmare
We use firstprinciples density functional theory based analysis to understand formation of ripples in graphene and related 2D materials. For an infinite graphene, we show that ripples are linked...
http://nanohub.org/resources/9010

nanoMATERIALS SeqQuest DFT
04 Feb 2008  Tools  Contributor(s): Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan
DFT calculations of materials
http://nanohub.org/resources/nmst_dft

ABINIT: FirstTime User Guide
09 Jun 2009  Teaching Materials  Contributor(s): Benjamin P Haley
This firsttime user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We...
http://nanohub.org/resources/6874

Real space firstprinciples semiempirical pseudopotentials for Fe/MgO/Fe
03 Dec 2008  Downloads  Contributor(s): Kirk H. Bevan
A set of semiempirical pseudopotentials for the atomistic modeling of Fe/MgO/Fe tunnel junctions. See the attached document for a full description of their derivation and the modeling...
http://nanohub.org/resources/5997

MSE 597G Lecture 6: Interatomic potentials III
12 Nov 2008  Online Presentations  Contributor(s): Alejandro Strachan
Reactive force fields,
Parameterization of interatomic potentials
http://nanohub.org/resources/5778

Northwestern University Initiative for Teaching Nanoscience
12 Aug 2008  Tools  Contributor(s): Baudilio Tejerina
This package allows users to study and analyze of molecular properties using various electronic structure methods.
http://nanohub.org/resources/nuitns

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
http://nanohub.org/resources/ABINIT

Theoretical Electron Density Visualizer
01 Jul 2008  Tools  Contributor(s): Baudilio Tejerina
TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.
http://nanohub.org/resources/tedvis

BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation
04 Jun 2008  Online Presentations  Contributor(s): Jayathi Murthy
This presentation is part of a collection of presentations describing the projects, people, and capabilities enhanced by research performed in the Birck Center, and a look at plans for the...
http://nanohub.org/resources/4717

Dynamics of Quantum Fluids: Path integral and Semiclassical Methods
21 May 2008  Online Presentations  Contributor(s): Nancy Makri
The interplay of manybody nonlinear interactions and quantum mechanical effects such as zeropoint motion or identical particle exchange symmetries lead to intriguing phenomena in lowtemperature...
http://nanohub.org/resources/4584