Tags: ab initio

All Categories (21-40 of 52)

  1. Ripples and Warping of Graphene: A Theoretical Study

    08 Jun 2010 | | Contributor(s):: Umesh V. Waghmare

    We use first-principles density functional theory based analysis to understand formation of ripples in graphene and related 2-D materials. For an infinite graphene, we show that ripples are linked with a low energy branch of phonons that exhibits quadratic dispersion at long wave-lengths. Many...

  2. nanoMATERIALS SeqQuest DFT

    04 Feb 2008 | | Contributor(s):: Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan

    DFT calculations of materials

  3. Takuya Noguchi


  4. ABINIT: First-Time User Guide

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

  5. Real space first-principles semiempirical pseudopotentials for Fe/MgO/Fe

    03 Dec 2008 | | Contributor(s):: Kirk Bevan

    A set of semiempirical pseudopotentials for the atomistic modeling of Fe/MgO/Fe tunnel junctions. See the attached document for a full description of their derivation and the modeling approach.Document Abstract:We present a real space density functional theory (DFT) localized basis set...

  6. MSE 597G Lecture 6: Interatomic potentials III

    12 Nov 2008 | | Contributor(s):: Alejandro Strachan

    Reactive force fields,Parameterization of interatomic potentials

  7. 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.


    13 May 2004 | | 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

  9. 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.

  10. Vitaliy Gorbenko


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

    04 Jun 2008 | | 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 upcoming year.

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

    21 May 2008 | | 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 fluids, some of which remain poorly understood. Recent advances in theory and methodology have...

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

    19 May 2008 | | 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 theory of lasing properties. Predicting lasing thresholds and output power far above threshold in...

  14. Matdcal

    30 Jan 2008 | | Contributor(s):: Kirk Bevan

    Non-equilibrium Green's Function Density Functional Theory Simulator

  15. UV/Vis Spectra simulator

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

    This tool computes molecular electronic spectra.

  16. 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...


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

    Semi-empirical Molecular Orbital calculations.

  18. 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 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...

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

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

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