
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

Allan Maple Oliveira
http://nanohub.org/members/57468

Baudilio Tejerina
Since November 2004, Baudilio Tejerina manages the computer facilities of the Theory Group in the Department of Chemistry at Northwestern University. After receiving his PhD in Physical Chemistry...
http://nanohub.org/members/8744

Calculating Resonances Using a Complex Absorbing Potential
13 Mar 2008  Online Presentations  Contributor(s): Robin Santra
The Siegert (or Gamow) wave function associated with a resonance state is exponentially divergent at large distances from the scattering target. A complex absorbing potential (CAP) provides a...
http://nanohub.org/resources/4143

Carbon Nanotube Fracture
PDF document: nanotubes.pdf
Due to their mechanical properties, carbon nanotubes (CNTs) hold promise as nanoreinforcements in a variety of composites. As a result, numerous theoretical and...
http://nanohub.org/wiki/CarbonNanotubeFracture

Christopher Browne
http://nanohub.org/members/95196

Christopher J O'Brien
http://nanohub.org/members/68452

CNDO/INDO
09 Oct 2007  Tools  Contributor(s): Baudilio Tejerina, Jeff Reimers
Semiempirical Molecular Orbital calculations.
http://nanohub.org/resources/CNDO

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
13 Feb 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and nonderivative methods are discussed, as well as the...
http://nanohub.org/resources/4035

Dynamics on the Nanoscale: Timedomain ab initio studies of quantum dots, carbon nanotubes and moleculesemiconductor interfaces
31 Jan 2008  Online Presentations  Contributor(s): Oleg Prezhdo
Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing...
http://nanohub.org/resources/3951

ECE 495N F07 Homework 1 (Lectures 16)
17 Oct 2007  Teaching Materials  Contributor(s): Saptarshi Das
http://nanohub.org/resources/3406

Facio
25 May 2008  Downloads  Contributor(s): Masahiko Suenaga
Facio is a 3Dgraphics program for molecular modeling and visualization of quantum chemical calculations(GAMESS and Gaussian).
It is a GUI for FMO (Fragment MO) calculation. Selected features...
http://nanohub.org/resources/4628

Francesco Evangelista
http://nanohub.org/members/54944

Francisco Murphy
Studying biochemistry and molecular biology Want to do a master
http://nanohub.org/members/45284

Lecture 2: The Wigner Monte Carlo Method for SingleBody Quantum Systems
18 Nov 2014  Online Presentations  Contributor(s): Jean Michel D Sellier
In this lecture, Dr. Sellier discusses the Wigner Monte Carlo method applied to singlebody quantum systems.
http://nanohub.org/resources/21699

Lecture 3: The Wigner Monte Carlo Method for Density Functional Theory
18 Nov 2014  Online Presentations  Contributor(s): Jean Michel D Sellier
In this lecture, Dr. Sellier discusses the Wigner Monte Carlo method in the framework of density functional theory (DFT).
http://nanohub.org/resources/21700

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

Lecture 5: Systems of Identical Fermions in the Wigner Formulation of Quantum Mechanics
18 Nov 2014  Online Presentations  Contributor(s): Jean Michel D Sellier
In this lecture, Dr. Sellier discusses about systems of indistinguishable Fermions in the Wigner formulation of quantum mechanics.
http://nanohub.org/resources/21702

NCN at Northwestern Tools
NCN@Northwestern Tool Support
We have identified a list of tools for which we commit the following level of service:
monitor support tickets, questions, and wishlists and provide a...
http://nanohub.org/wiki/NCNatNWTools

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