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DFT calculations with Quantum ESPRESSO
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15 Jul 2010 | Tools | Contributor(s): Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley
DFT calculations of molecules and solids
Ripples and Warping of Graphene: A Theoretical Study
08 Jun 2010 | Online Presentations | 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...
nanoMATERIALS SeqQuest DFT
01 Feb 2010 | Tools | Contributor(s): Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan
DFT calculations of materials
Small Molecules in Intense Lasers via Time-Dependent Density Functional Theory
27 Jul 2009 | Tools | Contributor(s): Marcela Meza, Daniel Lee Whitenack, Adam Wasserman
Simulate the behavior of a hydrogen molecule when illuminated by an intense laser field.
15 Jun 2009 | Tools | Contributor(s): Lucas Wagner, Jeffrey C Grossman, Joe Ringgenberg, daniel richards, Alexander S McLeod, Eric Isaacs, Jeffrey B. Neaton
Use SIESTA to perform electronic structure calculations
MCW07 Exploring Trends in Conductance for Well-Defined Single Molecule Circuits
04 Apr 2009 | Online Presentations | Contributor(s): Mark S Hybertsen
In our recent research, we have been able to measure and characterize the impact of intrinsic molecular properties on the conductance of single molecule circuits formed with amine-gold linkages....
Real space first-principles semiempirical pseudopotentials for Fe/MgO/Fe
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03 Dec 2008 | Downloads | Contributor(s): Kirk H. 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...
First Principles Non-Equilibrium Green's Function Modeling of Vacum and Oxide Barrier Tunneling
01 Dec 2008 | Papers | Contributor(s): Kirk H. Bevan
Vacuum and oxide barrier electron tunneling phenomena have been studied at length for several decades. Yet with electron device barrier widths now commonly measured in atomic units, complex...
From density functional theory to defect level in silicon: Does the “band gap problem” matter?
01 Oct 2008 | Online Presentations | Contributor(s): Peter A. Schultz
Modeling the electrical effects of radiation damage in semiconductor devices requires a
detailed description of the properties of point defects generated during and subsequent to
05 May 2008 | Tools | Contributor(s): Kirk H. Bevan
Non-equilibrium Green's Function Density Functional Theory Simulator
Computational Nanoscience, Lecture 17: Tight-Binding, and Moving Towards Density Functional Theory
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24 Mar 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman
The purpose of this lecture is to illustrate the application of the Tight-Binding method to a simple system and then to introduce the concept of Density Functional Theory. The motivation to...
Computational Nanoscience, Lecture 18: Density Functional Theory and some Solid Modeling
We continue our discussion of Density Functional Theory, and describe the most-often used approaches to describing the exchange-correlation in the system (LDA, GGA, and hybrid functionals). We...
MIT Atomic-Scale Modeling Toolkit
24 Jan 2008 | Tools | Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for Atomic-Scale Modeling