All Categories (61-74 of 74)

1. UV/Vis Spectra simulator

   Tools | 04 Mar 2008 | Contributor(s):: Baudilio Tejerina

   This tool computes molecular electronic spectra.

2. Calculating Resonances Using a Complex Absorbing Potential

   0.0 out of 5 stars 

   Online Presentations | 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...

3. CNDO/INDO

   4.0 out of 5 stars 

   Tools | 09 Oct 2007 | Contributor(s):: Baudilio Tejerina, Jeff Reimers

   Semi-empirical Molecular Orbital calculations.

4. Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing

   5.0 out of 5 stars 

   Teaching Materials | 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 non-derivative methods are discussed, as well as the importance of the starting guess and how to find or generate good initial structures. We also briefly...

5. Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces

   0.0 out of 5 stars 

   Online Presentations | 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...

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

   0.0 out of 5 stars 

   Teaching Materials | 17 Oct 2007 | Contributor(s):: Saptarshi Das

7. The Basics of Quantum Monte Carlo

   4.5 out of 5 stars 

   Online Presentations | 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...

8. Renormalization Group Theories of Strongly Interacting Electronic Structure

   0.0 out of 5 stars 

   Online Presentations | 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...

9. QC-Lab

   2.5 out of 5 stars 

   Tools | 14 Feb 2006 | Contributor(s):: Baudilio Tejerina

   Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules

10. 

    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...

    https://nanohub.org/members/8744

11. Quantum Chemistry Part I

    0.0 out of 5 stars 

    Online Presentations | 08 Jul 2004 | Contributor(s):: Mark Ratner

    This tutorial will provide an overview of electronic structure calculations from achemist's perspective. This will include a review of the basic electronic structuretheories.

12. New Mexico State University

    Groups

    https://nanohub.org/groups/nmsu

13. Purdue Quantum Science and Engineering Institute

    Groups

    https://nanohub.org/groups/pqsei

14. The Molecular Sciences Software Institute

    Groups

    https://nanohub.org/groups/molssi