Tags: ab initio

Resources (21-39 of 39)

  1. "Ab Initio" Theory of Novel Micro and Nanolasers

    19 May 2008 | Online Presentations | Contributor(s): A. Douglas Stone

    While the laser is one of the most important inventions of the past century and one of the most interesting and controllable non-linear systems in physics, there is surprisingly little predictive...

    https://nanohub.org/resources/4401

  2. Matdcal

    05 May 2008 | Tools | Contributor(s): Kirk H. Bevan

    Non-equilibrium Green's Function Density Functional Theory Simulator

    https://nanohub.org/resources/Matdcal

  3. UV/Vis Spectra simulator

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

    This tool computes molecular electronic spectra.

    https://nanohub.org/resources/uvspec

  4. 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...

    https://nanohub.org/resources/4143

  5. CNDO/INDO

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

    Semi-empirical Molecular Orbital calculations.

    https://nanohub.org/resources/CNDO

  6. 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...

    https://nanohub.org/resources/4035

  7. Exploring Physical and Chemical control of molecular conductance: A computational study

    01 Feb 2008 | Online Presentations | Contributor(s): Barry D. Dunietz

    https://nanohub.org/resources/3945

  8. 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...

    https://nanohub.org/resources/3951

  9. MIT Atomic Scale Modeling Toolkit

    24 Jan 2008 | Tools | Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley

    Tools for Atomic Scale Modeling

    https://nanohub.org/resources/ucb_compnano

  10. Finite Size Scaling and Quantum Criticality

    02 Jan 2008 | Online Presentations | Contributor(s): Sabre Kais

    In statistical mechanics, the finite size scaling method provides a systematic way to extrapolate information about criticality obtained from a finite system to the thermodynamic limit. For...

    https://nanohub.org/resources/3526

  11. Excellence in Computer Simulation: Computational Materials

    20 Dec 2007 | Online Presentations | Contributor(s): Eric Schwegler

    This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of...

    https://nanohub.org/resources/3721

  12. Perspectives on Computational Quantum Chemistry

    20 Dec 2007 | Online Presentations | Contributor(s): Martin P. Head-Gordon

    This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of...

    https://nanohub.org/resources/3726

  13. Computational Mathematics: Role, Impact, Challenges

    20 Dec 2007 | Online Presentations | Contributor(s): Juan C. Meza

    This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of...

    https://nanohub.org/resources/3701

  14. MCW07 Electronic Level Alignment at Metal-Molecule Contacts with a GW Approach

    05 Sep 2007 | Online Presentations | Contributor(s): Jeffrey B. Neaton

    Most recent theoretical studies of electron transport in single-molecule junctions rely on a Landauer approach, simplified to treat electron-electron interactions at a mean-field level within...

    https://nanohub.org/resources/3094

  15. MCW07 Modeling Charging-based Switching in Molecular Transport Junctions

    05 Sep 2007 | Online Presentations | Contributor(s): Sina Yeganeh, Misha Galperin, Mark A. Ratner

    We will discuss several proposed explanations for the switching and negative differential resistance behavior seen in some molecular junctions. It is shown that a proposed polaron model is...

    https://nanohub.org/resources/3076

  16. Finite Size Scaling and Quantum Criticality

    09 May 2007 | Online Presentations | Contributor(s): Sabre Kais

    The study of quantum phase transitions, which are driven by quantum fluctuations as a consequence of Heisenberg's uncertainty principle, continues to be of increasing interest in the fields...

    https://nanohub.org/resources/2663

  17. 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...

    https://nanohub.org/resources/2616

  18. Computational Chemistry: An Introduction to Molecular Dynamic Simulations

    13 Dec 2006 | Teaching Materials | Contributor(s): Shalayna Lair

    This module gives a brief overview of computational chemistry, a branch of chemistry concerned with theoretically determining properties of molecules. The fundamentals of how to conduct a...

    https://nanohub.org/resources/2088

  19. QC-Lab

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

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

    https://nanohub.org/resources/qclab