Large-scale first principles configuration interaction calculations of optical absorption in boron clusters

07 Mar 2012 | Publications | Contributor(s): Ravindra L Shinde

We have performed systematic large-scale all-electron correlated calculations on boron clusters Bn (n=2–5), to study their linear optical absorption spectra. Several possible isomers of each clus- …

https://nanohub.org/resources/13404

Tutorial 1: Atomistic Material Science - ab initio simulations of materials

03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

This lecture introduces first principles electronic structure calculations of materials properties. It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and …

https://nanohub.org/resources/11917

OPV: Time Domain Ab Initio Studies of Organic-Inorganic Composites for Solar Cells

31 Jan 2011 | Online Presentations | Contributor(s): Oleg Prezhdo

This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both …

https://nanohub.org/resources/10507

OPV: Large Scale Ab Initio Simulation for Charge Transport in Disordered Organic Systems

31 Jan 2011 | Online Presentations | Contributor(s): Lin-Wang Wang

This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both …

https://nanohub.org/resources/10500

how to compute the potential relief of DWNT

Closed | Responses: 0

which tool is to be used if i want to compute the potential relief of an double wall nanotube? whats the difference between molecular dynamics simulation and ab initio calculation.

https://nanohub.org/answers/question/671

Tutorial 3: Materials Simulation by First-Principles Density Functional Theory

14 Sep 2010 | Courses | 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 …

https://nanohub.org/resources/9716

Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II

14 Sep 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

This lecture is part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up. “Electronics from the Bottom Up” is an educational initiative designed to bring a new perspective to …

https://nanohub.org/resources/9684

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 …

https://nanohub.org/resources/9010

ABINIT: First-Time User Guide

09 Jun 2009 | Teaching Materials | 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 …

https://nanohub.org/resources/6874

Real space first-principles semiempirical pseudopotentials for Fe/MgO/Fe

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 approach. …

https://nanohub.org/resources/5997

MSE 597G Lecture 6: Interatomic potentials III

12 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

Reactive force fields, Parameterization of interatomic potentials

https://nanohub.org/resources/5778

Northwestern University Initiative for Teaching Nanoscience

12 Aug 2008 | Tools | Contributor(s): Baudilio Tejerina

This package allows users to study and analyze of molecular properties using various electronic structure methods.

https://nanohub.org/resources/5223

ABINIT

13 May 2004 | Tools | Contributor(s): Amritanshu Palaria, Xufeng Wang, Benjamin P Haley, Matteo Mannino, Gerhard Klimeck

Run the community code ABINIT for electronic structure calculations under density functional theory through a convenient graphical user interface

https://nanohub.org/resources/202

Theoretical Electron Density Visualizer

01 Jul 2008 | Tools | Contributor(s): Baudilio Tejerina

TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.

https://nanohub.org/resources/4837

BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation

04 Jun 2008 | Online Presentations | Contributor(s): Jayathi Murthy

This presentation is part of a collection of presentations describing the projects, people, and capabilities enhanced by research performed in the Birck Center, and a look at plans for the upcoming …

https://nanohub.org/resources/4717