
Forces That Govern Life: On the Way to Understanding Intermolecular Interactions
20 Jul 2017   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 parameters and a natural partitioning of the interaction energy into Coulomb, polarization, dispersion, and...

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

Lecture 3: The Wigner Monte Carlo Method for Density Functional Theory
18 Nov 2014   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).

Lecture 4: The abinitio Wigner Monte Carlo Method
18 Nov 2014   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.

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

Quantumchemical Theory of Cumulenes  perspective molecular conductors for nanoelectronics
07 Mar 2012   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 theoryshow stability of planar D2h conformations for cumulenes with an even number of carbon atoms andof turned D2d...

Valence Shell Electron Pair Repulsion simulator
06 Dec 2009   Contributor(s):: Baudilio Tejerina
This tool calculates the optimal distribution of particles subject to a Coulombic potential on the surface of a sphere.

ABINIT: FirstTime User Guide
09 Jun 2009   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 discuss the default simulation (what happens if you don't change any inputs, and just hit "simulate") as...

Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.
04 May 2009   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 clusters and the interaction of the clusters with molecules such as pyridine. The reactivity of the...

Facio
25 May 2008   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 include:(1) From a PDB file, create GAMESS/FMO input with 4 mouse clicks.(2) Manual fragmentation for the...

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

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

UV/Vis Spectra simulator
04 Mar 2008   Contributor(s):: Baudilio Tejerina
This tool computes molecular electronic spectra.

Calculating Resonances Using a Complex Absorbing Potential
13 Mar 2008   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 computationally simple and efficient technique for calculating the complex Siegert energy of a resonance...

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

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
13 Feb 2008   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 importance of the starting guess and how to find or generate good initial structures. We also briefly...

Dynamics on the Nanoscale: Timedomain ab initio studies of quantum dots, carbon nanotubes and moleculesemiconductor interfaces
31 Jan 2008   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 the excitation, charge, spin, and vibrational dynamics in a variety of novel materials, including...

ECE 495N F07 Homework 1 (Lectures 16)
17 Oct 2007   Contributor(s):: Saptarshi Das

The basics of quantum Monte Carlo
15 Jun 2007   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 familiar with quantum mechanics. The discussion is mostly conceptual.Lucas Wagner is a postdoctoral...

Renormalization Group Theories of Strongly Interacting Electronic Structure
20 Apr 2007   Contributor(s):: Garnet Chan, NCN at Northwestern University
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 electronic correlation problems.Of particular theoretical interest are the construction of fast...