Tags: density function theory

All Categories (1-6 of 6)

  1. ab initio simulations with ORCA

    28 Jul 2015 | | Contributor(s):: nicolas onofrio, Alejandro Strachan

    ab initio and density functional theory calculations dedicated to molecular systems

  2. rajesh prasanth

    http://nanohub.org/members/89990

  3. 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...

    http://nanohub.org/events/details/270

  4. ABINIT: First-Time User Guide

    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 "simulate") as...

  5. Computational Nanoscience, Lecture 28: Wish-List, Reactions, and X-Rays.

    16 May 2008 | | Contributor(s):: Jeffrey C Grossman, Elif Ertekin

    After a brief interlude for class feedback on the course content and suggestions for next semester, we turn to modeling chemical reactions. We describe chain-of-state methods such as the Nudged Elastic Band for determining energy barriers. The use of empirical, QM/MM methods are described. We...

  6. Computational Nanoscience, Lecture 19: Band Structure and Some In-Class Simulation: DFT for Solids

    30 Apr 2008 | | Contributor(s):: Jeffrey C Grossman, Elif Ertekin

    In this class we briefly review band structures and then spend most of our class on in-class simulations. Here we use the DFT for molecules and solids (Siesta) course toolkit. We cover a variety of solids, optimizing structures, testing k-point convergence, computing cohesive energies, and...