
Molecular Exploration Tool
01 Aug 2014  Tools  Contributor(s): Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman
The tool can display the molecule structures and run Lammps simulations.
https://nanohub.org/resources/molexpl

ab initio Model for Mobility and Seebeck coefficient using Boltzmann Transport (aMoBT) equation
11 Jun 2015  Tools  Contributor(s): Alireza Faghaninia, Joel Ager (editor), Cynthia S Lo (editor)
ab initio electronic transport model to calculate lowfield electrical mobility and Seebeck coefficient of semiconductors in Boltzmann transport framework.
https://nanohub.org/resources/amobt

Lecture 4: The abinitio Wigner Monte Carlo Method
18 Nov 2014  Online Presentations  Contributor(s): Jean Michel D Sellier
In this lecture, Dr. Sellier discusses the abinitio Wigner Monte Carlo method for the simulation of strongly correlated systems.
https://nanohub.org/resources/21701

Nobuaki Nagao
https://nanohub.org/members/111904

IMA 2013 UQ: DFTbased Thermal Properties: Three Levels of Error Management
02 Apr 2014  Online Presentations  Contributor(s): Kurt Lejaeghere
It is often computationally expensive to predict finitetemperature properties of a crystal from densityfunctional theory (DFT). The temperaturedependent thermal expansion coefficient α, for...
https://nanohub.org/resources/20311

Kapil Adhikari
https://nanohub.org/members/91449

Resources for Materials Science and Engineering
Ab initio electronic structure simulation tools
ABINIT
:ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...
https://nanohub.org/wiki/MaterialScienceSimulationTools

Majid Mortazavi
https://nanohub.org/members/89172

Largescale first principles configuration interaction calculations of optical absorption in boron clusters
07 Mar 2012  Papers  Contributor(s): Ravindra L Shinde
We have performed systematic largescale allelectron correlated calculations on boron clusters
Bn (n=2–5), to study their linear optical absorption spectra. Several possible isomers of each...
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 manybody Schrodinger equation in Hartree Fock and...
https://nanohub.org/resources/11917

Learning Module: Bonding and Band Structure in Silicon
The main goal of this learning module is to help students learn about the correlation between atomic structure and electronic properties, and help them develop a more intuitive understanding of...
https://nanohub.org/wiki/LearningModuleSiliconBandstructureDFT

William Ernesto Abarca
Physics student at University of El Salvador, member of Prof. Dr. Carlos Rudamas Research Group focused in Optical Spectroscopy Applications. Working on theoretical calculations of molecules
https://nanohub.org/members/56040

OPV: Time Domain Ab Initio Studies of OrganicInorganic 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): LinWang 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 FirstPrinciples Density Functional Theory
14 Sep 2010  Courses  Contributor(s): Umesh V. Waghmare
This twopart lecture will provide an introduction to firstprinciples 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 FirstPrinciples 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...
https://nanohub.org/resources/9684

Goranka Bilalbegovic
https://nanohub.org/members/45672

Ripples and Warping of Graphene: A Theoretical Study
08 Jun 2010  Online Presentations  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...
https://nanohub.org/resources/9010

nanoMATERIALS SeqQuest DFT
04 Feb 2008  Tools  Contributor(s): Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan
DFT calculations of materials
https://nanohub.org/resources/nmst_dft