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Tags: quantum chemistry

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Online Presentations

  • 8.9 Ranking Wagner: The basics of quantum Monte Carlo

    The basics of quantum Monte Carlo

    Type Online Presentations
    Contributor(s) Lucas Wagner, Jeffrey C Grossman, Jeffrey B. Neaton
    Date 18 Jun. 2007
    Avg. Rating 4.5 out of 5 stars  (3)
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    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 ...

  • 6.6 Ranking Prezhdo: Dynamics on the Nanoscale: ...

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

    Type Online Presentations
    Contributor(s) Oleg Prezhdo, NCN SLC@Northwestern
    Date 01 Feb. 2008
    Avg. Rating 0.0 out of 5 stars  (0)
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    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 ...

  • 5.9 Ranking Santra: Calculating Resonances Using a ...

    Calculating Resonances Using a Complex Absorbing Potential

    Type Online Presentations
    Contributor(s) Robin Santra, NCN SLC@Northwestern
    Date 14 Mar. 2008
    Avg. Rating 0.0 out of 5 stars  (0)
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    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 ...

  • 5.8 Ranking Chan: Renormalization Group Theories of ...

    Renormalization Group Theories of Strongly Interacting Electronic Structure

    Type Online Presentations
    Contributor(s) Garnet Chan, NCN SLC@Northwestern
    Date 20 Apr. 2007
    Avg. Rating 0.0 out of 5 stars  (0)
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    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 ...

Teaching Materials

  • 10.0 Ranking Grossman: Computational Nanoscience, Lecture ...

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

    Type Teaching Materials
    Contributor(s) Jeffrey C Grossman, Elif Ertekin
    Date 13 Feb. 2008
    Avg. Rating 5.0 out of 5 stars  (1)
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    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 ...

  • 0.0 Ranking Das: ECE 495N Assignment 1

    ECE 495N Assignment 1

    Type Teaching Materials
    Contributor(s) Saptarshi Das
    Date 20 Nov. 2007
    Avg. Rating 0.0 out of 5 stars  (0)
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    ...

Downloads

  • 5.6 Ranking Suenaga: Facio

    Facio

    Type Downloads
    Contributor(s) Masahiko Suenaga
    Date 27 May. 2008
    Avg. Rating 0.0 out of 5 stars  (0)
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    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 include: (1) From a PDB file, create GAMESS/FMO input with 4 mouse clicks. (2) Manual fragmentation for ...

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