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![](data:image/svg+xml;base64,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)
Goranka Bilalbegovic
https://nanohub.org/members/45672
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Ripples and Warping of Graphene: A Theoretical Study
Online Presentations | 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...
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nanoMATERIALS SeqQuest DFT
Tools | 04 Feb 2008 | Contributor(s):: Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan
DFT calculations of materials
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![](/files/MTRjZGIzZDFkMzI4NjdhNjg4ZDFjM2E4OGFiYzIyMDMxM2VkYWMzMTk3OThiODFkYTUwNTIwNTEwNTQwMzU1MjovdmFyL3d3dy9uYW5vaHViL2FwcC9zaXRlL21lbWJlcnMvMzk0NTcvdGh1bWIucG5n)
Takuya Noguchi
https://nanohub.org/members/39457
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ABINIT: First-Time User Guide
Teaching Materials | 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...
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Real space first-principles semiempirical pseudopotentials for Fe/MgO/Fe
Downloads | 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...
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MSE 597G Lecture 6: Interatomic potentials III
Online Presentations | 12 Nov 2008 | Contributor(s):: Alejandro Strachan
Reactive force fields,Parameterization of interatomic potentials
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Northwestern University Initiative for Teaching Nanoscience
Tools | 12 Aug 2008 | Contributor(s):: Baudilio Tejerina
This package allows users to study and analyze of molecular properties using various electronic structure methods.
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ABINIT
Tools | 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
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Theoretical Electron Density Visualizer
Tools | 01 Jul 2008 | Contributor(s):: Baudilio Tejerina
TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.
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![](/files/MTRjZGIzZDFkMzI4NjdhNjg4ZDFjM2E4OGFiYzIyMDMxM2VkYWMzMTk3OThiODFkYTUwNTIwNTEwNTQwMzU1MjovdmFyL3d3dy9uYW5vaHViL2FwcC9zaXRlL21lbWJlcnMvMjkxMzIvdGh1bWIucG5n)
Vitaliy Gorbenko
https://nanohub.org/members/29132
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BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation
Online Presentations | 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.
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Dynamics of Quantum Fluids: Path integral and Semiclassical Methods
Online Presentations | 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...
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"Ab Initio" Theory of Novel Micro and Nanolasers
Online Presentations | 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 the...
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Matdcal
Tools | 30 Jan 2008 | Contributor(s):: Kirk Bevan
Non-equilibrium Green's Function Density Functional Theory Simulator
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UV/Vis Spectra simulator
Tools | 04 Mar 2008 | Contributor(s):: Baudilio Tejerina
This tool computes molecular electronic spectra.
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Calculating Resonances Using a Complex Absorbing Potential
Online Presentations | 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...
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CNDO/INDO
Tools | 09 Oct 2007 | Contributor(s):: Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
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Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
Teaching Materials | 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...
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Exploring Physical and Chemical control of molecular conductance: A computational study
Online Presentations | 31 Jan 2008 | Contributor(s):: Barry D. Dunietz