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Tags: ab initio

All Categories (21-40 of 80)

  1. ABINIT

    13 May 2004 | Tools | Contributor(s): Amritanshu Palaria, Xufeng Wang, Benjamin P Haley, Matteo Mannino, Gerhard Klimeck

    Run the community code ABINIT for electronic structure calculations under density functional theory through a convenient graphical user interface

    http://nanohub.org/resources/ABINIT

  2. Theoretical Electron Density Visualizer

    01 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

  3. Vitaliy Gorbenko

    http://nanohub.org/members/29132

  4. BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation

    04 Jun 2008 | Online Presentations | Contributor(s): Jayathi Murthy

    This presentation is part of a collection of presentations describing the projects, people, and capabilities enhanced by research performed in the Birck Center, and a look at plans for the...

    http://nanohub.org/resources/4717

  5. Dynamics of Quantum Fluids: Path integral and Semiclassical Methods

    21 May 2008 | Online Presentations | Contributor(s): Nancy Makri

    The interplay of many-body nonlinear interactions and quantum mechanical effects such as zero-point motion or identical particle exchange symmetries lead to intriguing phenomena in low-temperature...

    http://nanohub.org/resources/4584

  6. "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...

    http://nanohub.org/resources/4401

  7. Matdcal

    30 Jan 2008 | Tools | Contributor(s): Kirk H. Bevan

    Non-equilibrium Green's Function Density Functional Theory Simulator

    http://nanohub.org/resources/Matdcal

  8. UV/Vis Spectra simulator

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

    This tool computes molecular electronic spectra.

    http://nanohub.org/resources/uvspec

  9. Calculating Resonances Using a Complex Absorbing Potential

    13 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

  10. CNDO/INDO

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

    Semi-empirical Molecular Orbital calculations.

    http://nanohub.org/resources/CNDO

  11. 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

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

    31 Jan 2008 | Online Presentations | Contributor(s): Barry D. Dunietz

    http://nanohub.org/resources/3945

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

    31 Jan 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

  14. MIT Atomic Scale Modeling Toolkit

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

    Tools for Atomic Scale Modeling

    http://nanohub.org/resources/ucb_compnano

  15. 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...

    http://nanohub.org/resources/3526

  16. 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...

    http://nanohub.org/resources/3721

  17. 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...

    http://nanohub.org/resources/3726

  18. 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...

    http://nanohub.org/resources/3701

  19. 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...

    http://nanohub.org/resources/3094

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

    23 Aug 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...

    http://nanohub.org/resources/3076

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