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Tools

• 9.8 Ranking Ringgenberg: Berkeley Computational Nanoscience ...

  Berkeley Computational Nanoscience Class Tools

  Type	Tools
  Contributor(s)	Joe Ringgenberg, daniel richards, Elif Ertekin, Jeffrey C Grossman
  Date	24 Jan. 2008
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  Tools for UC Berkeley Computational Nanoscience course, Spring 2008

• 6.9 Ranking Tejerina: UV/Vis Spectra simulator

  UV/Vis Spectra simulator

  Type	Tools
  Contributor(s)	Baudilio Tejerina
  Date	15 Apr. 2008
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  Molecular electronic spectra

• 5.8 Ranking Tejerina: CNDO/INDO

  CNDO/INDO

  Type	Tools
  Contributor(s)	Baudilio Tejerina, Jeff Reimers
  Date	29 Feb. 2008
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  Semi-empirical Molecular Orbital calculations.

• 4.6 Ranking Tejerina: Theoretical Electron Density ...

  Theoretical Electron Density Visualizer

  Type	Tools
  Contributor(s)	Baudilio Tejerina
  Date	07 Jul. 2008
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  Calculates and displays 3D maps of molecular ED and its derivatives from the wave function

Online Presentations

• 8.8 Ranking Yeganeh: MCW07 Modeling Charging-based ...

  MCW07 Modeling Charging-based Switching in Molecular Transport Junctions

  Type	Online Presentations
  Contributor(s)	Sina Yeganeh, Misha Galperin, Mark A. Ratner
  Date	05 Sep. 2007
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  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 successful in predicting both hysteresis and NDR behavior, and the model is elaborated with image charge ...

• 8.7 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 ...

• 7.4 Ranking Eisenberg: Ionic Selectivity in Channels: ...

  Ionic Selectivity in Channels: complex biology created by the balance of simple physics

  Type	Online Presentations
  Contributor(s)	Bob Eisenberg
  Date	05 Jun. 2008
  Avg. Rating	4.0 out of 5 stars  (2)
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  An important class of biological molecules—proteins called ionic channels—conduct ions (like Na+ , K+ , Ca2+ , and Cl− ) through a narrow tunnel of fixed charge (‘doping’). Ionic channels control the movement of electric charge and current across biological membranes and so play a role ...

• 6.8 Ranking Head-Gordon: Perspectives on Computational ...

  Perspectives on Computational Quantum Chemistry

  Type	Online Presentations
  Contributor(s)	Martin P. Head-Gordon
  Date	20 Dec. 2007
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  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 computational science and engineering.

• 6.4 Ranking Neaton: MCW07 Electronic Level Alignment ...

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

  Type	Online Presentations
  Contributor(s)	Jeffrey B. Neaton
  Date	05 Sep. 2007
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  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 density functional theory (DFT). While this framework has proven relatively accurate for certain systems, ...

• 5.9 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
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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 ...

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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
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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 ...

• 9.9 Ranking Ertekin: Computational Nanoscience, Lecture ...

  Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I

  Type	Teaching Materials
  Contributor(s)	Elif Ertekin, Jeffrey C Grossman
  Date	20 May. 2008
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  This lecture provides and introduction to Quantum Monte Carlo methods. We review the concept of electron correlation and introduce Variational Monte Carlo methods as an approach to going beyond the mean field approximation. We describe briefly the Slater-Jastrow expansion of the wavefunction, and ...

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

  Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II

  Type	Teaching Materials
  Contributor(s)	Jeffrey C Grossman, Elif Ertekin
  Date	20 May. 2008
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  This is our second lecture in a series on Quantum Monte Carlo methods. We describe the Diffusion Monte Carlo approach here, in which the approximation to the solution is not restricted by choice of a functional form for the wavefunction. The DMC approach is explained, and the fixed node ...

• 9.7 Ranking Ertekin: Computational Nanoscience, Pop-Quiz

  Computational Nanoscience, Pop-Quiz

  Type	Teaching Materials
  Contributor(s)	Elif Ertekin, Jeffrey C Grossman
  Date	20 May. 2008
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  This quiz summarizes the most important concepts which have covered in class so far related to Molecular Dynamics, Classical Monte Carlo Methods, and Quantum Mechanical Methods.University of California, Berkeley

• 9.7 Ranking Ertekin: Computational Nanoscience, ...

  Computational Nanoscience, Pop-Quiz Solutions

  Type	Teaching Materials
  Contributor(s)	Elif Ertekin, Jeffrey C Grossman
  Date	20 May. 2008
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  The solutions to the pop-quiz are given in this handout.University of California, Berkeley