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ABINIT: First-Time User Guide
09 Jun 2009 | Teaching Materials | Contributor(s): Benjamin P Haley
This first-time 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...
Allan Maple Oliveira
Calculating Resonances Using a Complex Absorbing Potential
0.0 out of 5 stars
14 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...
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...
Christopher J O'Brien
29 Feb 2008 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
5.0 out of 5 stars
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 non-derivative methods are discussed, as well as the...
Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces
01 Feb 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...
ECE 495N F07 Homework 1 (Lectures 1-6)
20 Nov 2007 | Teaching Materials | Contributor(s): Saptarshi Das
18 Oct 2008 | Downloads | Contributor(s): Masahiko Suenaga
Facio is a 3D-graphics program for molecular modeling and visualization of quantum chemical calculations(GAMESS and Gaussian).
It is a GUI for FMO (Fragment MO) calculation. Selected features...
Lecture 2: The Wigner Monte Carlo Method for Single-Body 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 single-body quantum systems.
Lecture 3: The Wigner Monte Carlo Method for Density Functional Theory
In this lecture, Dr. Sellier discusses the Wigner Monte Carlo method in the framework of density functional theory (DFT).
Lecture 4: The ab-initio Wigner Monte Carlo Method
In this lecture, Dr. Sellier discusses the ab-initio Wigner Monte Carlo method for the simulation of strongly correlated systems.
Lecture 5: Systems of Identical Fermions in the Wigner Formulation of Quantum Mechanics
In this lecture, Dr. Sellier discusses about systems of indistinguishable Fermions in the Wigner formulation of quantum mechanics.
NCN at Northwestern Tools
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