Tags: quantum chemistry

Resources (1-20 of 22)

  1. 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 non-covalent interactions. The absence of fitted...

    http://nanohub.org/resources/26883

  2. 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.

    http://nanohub.org/resources/21699

  3. 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

  4. Lecture 4: The ab-initio Wigner Monte Carlo Method

    18 Nov 2014 | Online Presentations | Contributor(s): Jean Michel D Sellier

    In this lecture, Dr. Sellier discusses the ab-initio Wigner Monte Carlo method for the simulation of strongly correlated systems.

    http://nanohub.org/resources/21701

  5. 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

  6. Quantum-chemical Theory of Cumulenes - perspective molecular conductors for nanoelectronics

    07 Mar 2012 | Papers | Contributor(s): Yuri A Kruglyak

    The theory of pi-electronic structure is presented for molecules of organic cumulenes CnH4 which have two perpendicular subsystems of pi-AO. Elementary considerations from MO theory show...

    http://nanohub.org/resources/13408

  7. 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

  8. 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...

    http://nanohub.org/resources/6874

  9. 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

  10. Facio

    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...

    http://nanohub.org/resources/4628

  11. 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

  12. 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

  13. UV/Vis Spectra simulator

    15 Apr 2008 | Tools | Contributor(s): Baudilio Tejerina

    This tool computes molecular electronic spectra.

    http://nanohub.org/resources/uvspec

  14. 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

  15. CNDO/INDO

    29 Feb 2008 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers

    Semi-empirical Molecular Orbital calculations.

    http://nanohub.org/resources/CNDO

  16. 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 non-derivative methods are discussed, as well as the...

    http://nanohub.org/resources/4035

  17. 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...

    http://nanohub.org/resources/3951

  18. ECE 495N F07 Homework 1 (Lectures 1-6)

    20 Nov 2007 | Teaching Materials | Contributor(s): Saptarshi Das

    http://nanohub.org/resources/3406

  19. 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

  20. 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