
DFT calculations with Quantum ESPRESSO
07 Jul 2010   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
19 May 2010   Contributor(s):: Umesh V. Waghmare
We use firstprinciples density functional theory based analysis to understand formation of ripples in graphene and related 2D materials. For an infinite graphene, we show that ripples are linked with a low energy branch of phonons that exhibits quadratic dispersion at long wavelengths. Many...

nanoMATERIALS SeqQuest DFT
04 Feb 2008   Contributor(s):: Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan
DFT calculations of materials

Small Molecules in Intense Lasers via TimeDependent Density Functional Theory
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.

SIESTA
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

MCW07 Exploring Trends in Conductance for WellDefined Single Molecule Circuits
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 aminegold linkages. In this talk, I will review the experiments and the physical picture of the junction based on the...

Real space firstprinciples semiempirical pseudopotentials for Fe/MgO/Fe
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...

First Principles NonEquilibrium Green's Function Modeling of Vacum and Oxide Barrier Tunneling
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...

From density functional theory to defect level in silicon: Does the “band gap problem” matter?
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...

Matdcal
30 Jan 2008   Contributor(s):: Kirk Bevan
Nonequilibrium Green's Function Density Functional Theory Simulator

Computational Nanoscience, Lecture 17: TightBinding, and Moving Towards Density Functional Theory
21 Mar 2008   Contributor(s):: Elif Ertekin, Jeffrey C Grossman
The purpose of this lecture is to illustrate the application of the TightBinding method to a simple system and then to introduce the concept of Density Functional Theory. The motivation to mapping from a wavefunction to a densitybased description of atomic systems is provided, and the...

Computational Nanoscience, Lecture 18: Density Functional Theory and some Solid Modeling
21 Mar 2008   Contributor(s):: Elif Ertekin, Jeffrey C Grossman
We continue our discussion of Density Functional Theory, and describe the mostoften used approaches to describing the exchangecorrelation in the system (LDA, GGA, and hybrid functionals). We discuss as well the strengths and weaknesses of the LDA and present some examples of its use. Finally,...

MIT AtomicScale Modeling Toolkit
15 Jan 2008   Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for AtomicScale Modeling