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Introduction to Computational Modeling - Schrödinger Equation, Density Functional Theory (DFT), Kohn-Sham Method, DFT Code SIESTA
16 Jun 2016 | Online Presentations | Contributor(s): Lan Li
This instructional video is part 1 in a two part series. It provides an
introduction to computational modeling, including motivation for studying
this topic. The Schrödinger...
Introduction to Computational Modeling - Input Parameters for SIESTA Simulation
This instructional video is part 2 in a two part series. It explains how to set up input parameters for the SIESTA simulation tool.
Lecture 3: The Wigner Monte Carlo Method for Density Functional Theory
18 Nov 2014 | Online Presentations | Contributor(s): Jean Michel D Sellier
In this lecture, Dr. Sellier discusses the Wigner Monte Carlo method in the framework of density functional theory (DFT).
Computational Investigation of Point Defect Formation and Migration in Nuclear Fuels
08 Mar 2012 | Online Presentations | Contributor(s): Susan Sinnott
The stabilities of selected fission products are investigated as a function of stoichiometry in uranium oxide. The approach is density functional theory (DFT) that is used to calculate the...
Density Functional Theory: A great physics success story
01 Mar 2012 | Online Presentations | Contributor(s): Kieron Burke
Density functional theory began with the work of Thomas and Fermi, at about the same time as Schroedinger wrote his famous equation. I will explain in general terms what density functional...
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...
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...
OPV: First Principles Studies of the Electronic Structure of Organic Solids and Interfaces
31 Jan 2011 | Online Presentations | Contributor(s): Sahar Sharifzadeh
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...
Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I
This lecture provides an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and...
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...
MCW07 Exploring Trends in Conductance for Well-Defined Single Molecule Circuits
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04 Apr 2009 | Online Presentations | 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 amine-gold linkages....
From density functional theory to defect level in silicon: Does the “band gap problem” matter?
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01 Oct 2008 | Online Presentations | 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