- Phonons,...]]>
1 Tue, 14 Sep 2010 19:30:48 -0400 DFT calculations with Quantum ESPRESSO http://nanohub.org/resources/dftqehttp://nanohub.org/resources/dftqe 7 Thu, 15 Jul 2010 15:09:58 -0400 Ripples and Warping of Graphene: A Theoretical Study http://nanohub.org/resources/9010http://nanohub.org/resources/9010 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....]]> 1 Tue, 08 Jun 2010 18:04:52 -0400 Small Molecules in Intense Lasers via Time-Dependent Density Functional Theory http://nanohub.org/resources/tddfthttp://nanohub.org/resources/tddft 7 Mon, 27 Jul 2009 17:36:00 -0400 SIESTA http://nanohub.org/resources/siestahttp://nanohub.org/resources/siesta 7 Mon, 15 Jun 2009 23:49:04 -0400 MCW07 Exploring Trends in Conductance for Well-Defined Single Molecule Circuits http://nanohub.org/resources/3077http://nanohub.org/resources/3077 1 Sun, 05 Apr 2009 02:49:06 -0400 Real space first-principles semiempirical pseudopotentials for Fe/MgO/Fe http://nanohub.org/resources/5997http://nanohub.org/resources/5997 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...]]>

9 Thu, 04 Dec 2008 04:27:33 -0500 First Principles Non-Equilibrium Green\'s Function Modeling of Vacum and Oxide Barrier Tunneling http://nanohub.org/resources/5957http://nanohub.org/resources/5957 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...]]> 3 Mon, 01 Dec 2008 21:33:45 -0500 From density functional theory to defect level in silicon: Does the “band gap problem” matter? http://nanohub.org/resources/5495http://nanohub.org/resources/5495 1 Wed, 01 Oct 2008 20:05:56 -0400 Matdcal http://nanohub.org/resources/Matdcalhttp://nanohub.org/resources/Matdcal Matdcal is a self-consistent ab-initio simulator for modeling the quantum transport properties of atomic and molecular scale nanoelectronic devices under external bias potentials. The technique is based on density functional theory using norm conserving nonlocal pseudopotentials to define the...]]> 7 Mon, 05 May 2008 14:13:57 -0400