
Forces That Govern Life: On the Way to Understanding Intermolecular Interactions
20 Jul 2017  Online Presentations  Contributor(s): Lyudmila V. Slipchenko
This talk will overview our recent work on the Effective Fragment Potential (EFP) method. EFP is a model potential designed for describing noncovalent interactions. The absence of fitted...
http://nanohub.org/resources/26883

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

Quantumchemical Theory of Cumulenes  perspective molecular conductors for nanoelectronics
07 Mar 2012  Papers  Contributor(s): Yuri A Kruglyak
The theory of pielectronic structure is presented for molecules of organic cumulenes CnH4 which have two perpendicular subsystems of piAO. Elementary considerations from MO theory
show...
http://nanohub.org/resources/13408

Valence Shell Electron Pair Repulsion simulator
09 Dec 2009  Tools  Contributor(s): Baudilio Tejerina
This tool calculates the optimal distribution of particles subject to a Coulombic potential on the surface of a sphere.
http://nanohub.org/resources/vsepr

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

Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.
06 May 2009  Teaching Materials  Contributor(s): Baudilio Tejerina, George C. Schatz
This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical methods will be applied to the study of metallic...
http://nanohub.org/resources/6741

Facio
18 Oct 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

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.
http://nanohub.org/resources/nuitns

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.
http://nanohub.org/resources/tedvis

UV/Vis Spectra simulator
15 Apr 2008  Tools  Contributor(s): Baudilio Tejerina
This tool computes molecular electronic spectra.
http://nanohub.org/resources/uvspec

Calculating Resonances Using a Complex Absorbing Potential
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...
http://nanohub.org/resources/4143

CNDO/INDO
29 Feb 2008  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
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...
http://nanohub.org/resources/3951

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

The basics of quantum Monte Carlo
18 Jun 2007  Online Presentations  Contributor(s): Lucas Wagner, Jeffrey C Grossman, Jeffrey B. Neaton
Quantum Monte Carlo is a highly accurate method to approximately solve the Schrodinger equation. I explain quantum Monte Carlo in a way that should be accessible to someone who is somewhat...
http://nanohub.org/resources/2816

Renormalization Group Theories of Strongly Interacting Electronic Structure
20 Apr 2007  Online Presentations  Contributor(s): Garnet Chan, NCN SLC@Northwestern
Our work is in the area of the electronic structure and dynamics of complex processes. We engage in developing new and more powerful theoretical techniques which enable us to describe strong...
http://nanohub.org/resources/2616