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Energies and Lifetimes with Complex-Scaling
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02 Apr 2012 | Tools | Contributor(s): Daniel Lee Whitenack, Adam Wasserman
Calculate the resonance energies and lifetimes of a user-defined potential with a uniform complex-scaling transformation.
Computational Investigation of Point Defect Formation and Migration in Nuclear Fuels
09 Feb 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
23 Feb 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 theory …
Tutorial 1: Atomistic Material Science - ab initio simulations of materials
25 Aug 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 …
I am interested in applying computational materials science tools to practicle issues in ferrous metallurgy in order to advance our understanding and applications of steels. My educational …
Chandra Veer Singh
D Ray Johnson
Retired from ORNL Materials Science and Technology Division after 37 years.
Shashank Shekhar Harivyasi
Additional Tutorials on Selected Topics in Nanotechnology
23 Mar 2011 | Workshops | Contributor(s): Gerhard Klimeck, Umesh V. Waghmare, Timothy S Fisher, N. S. Vidhyadhiraja
Select tutorials in nanotechnology, a part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up.
OPV: Time Domain Ab Initio Studies of Organic-Inorganic Composites for Solar Cells
21 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
20 Jan 2011 | Online Presentations | Contributor(s): Sahar Sharifzadeh
2010 NCN@Purdue Summer School: Electronics from the Bottom Up
20 Apr 2010 | Workshops
Electronics from the Bottom Up seeks to bring a new perspective to electronic devices – one that is designed to help realize the opportunities that nanotechnology presents.
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 …
Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II
09 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 …
DFT calculations with Quantum ESPRESSO
07 Jul 2010 | Tools | Contributor(s): Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley
DFT calculations of molecules and solids
Ripples and Warping of Graphene: A Theoretical Study
19 May 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 …
Darwin Barayang Putungan
Small Molecules in Intense Lasers via Time-Dependent Density Functional Theory
24 Jul 2009 | Tools | Contributor(s): Marcela Meza, Daniel Lee Whitenack, Adam Wasserman
Simulate the behavior of a hydrogen molecule when illuminated by an intense laser field.
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