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Berkeley GW
Tools | 27 Sep 2009 | Contributor(s):: Alexander S McLeod, Peter Doak, Sahar Sharifzadeh, Jeffrey B. Neaton
This is an educational tool that illustrates the calculation of the electronic structure of materials using many-body perturbation theory within the GW approximation
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2010 NCN@Purdue Summer School: Electronics from the Bottom Up
Workshops | 20 Apr 2010
Electronics from the Bottom Up seeks to bring a new perspective to electronic devices – one that is designed to help realize the opportunities that nanotechnology presents.
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Tutorial 3: Materials Simulation by First-Principles Density Functional Theory
Courses | 14 Sep 2010 | Contributor(s):: Umesh V. Waghmare
This two-part lecture will provide an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nano- structures and extended periodic materials.
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Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II
Online Presentations | 09 Sep 2010 | Contributor(s):: Umesh V. Waghmare
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Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I
Online Presentations | 09 Sep 2010 | Contributor(s):: Umesh V. Waghmare
This lecture provides an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nano-structures and extended periodic materials.Outline:Phonons, soft...
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DFT calculations with Quantum ESPRESSO
Tools | 07 Jul 2010 | Contributor(s):: Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley
DFT calculations of molecules and solids
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Goranka Bilalbegovic
https://nanohub.org/members/45672
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Jul 12 2010
2010 NCN@Purdue Summer School: Electronics from the Bottom Up
This year’s summer school will have two components: a focus on nanoelectronic devices, with an introduction to spintronics and, second, tutorials on selected topics in nanotechnology. First, we use...
https://nanohub.org/events/details/270
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Ripples and Warping of Graphene: A Theoretical Study
Online Presentations | 19 May 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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Darwin Barayang Putungan
https://nanohub.org/members/43753
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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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Small Molecules in Intense Lasers via Time-Dependent Density Functional Theory
Tools | 24 Jul 2009 | Contributor(s):: Marcela Meza, Daniel Lee Whitenack, Adam Wasserman
Simulate the behavior of a hydrogen molecule when illuminated by an intense laser field.
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SIESTA
Tools | 05 Mar 2008 | 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
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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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MCW07 Exploring Trends in Conductance for Well-Defined Single Molecule Circuits
Online Presentations | 04 Apr 2009 | 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. In this talk, I will review the experiments and the physical picture of the junction based on the...
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Joshua Wood
https://nanohub.org/members/33112
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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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First Principles Non-Equilibrium Green's Function Modeling of Vacum and Oxide Barrier Tunneling
Papers | 01 Dec 2008 | 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 quantum mechanical phenomena such as wavefunction coupling, surface states, and interface bonds have begun...
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From density functional theory to defect level in silicon: Does the “band gap problem” matter?
Online Presentations | 01 Oct 2008 | 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 irradiation. Such modeling requires physical parameters, such as defect electronic levels, to describe carrier...
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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.