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Computational Investigation of Point Defect Formation and Migration in Nuclear Fuels
08 Mar 2012 | | 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 incorporation and solution energies of solid and gaseous fission products at the anion and cation vacancy...
Density Functional Theory: A great physics success story
01 Mar 2012 | | 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 is and describe some problems of current interest.
From density functional theory to defect level in silicon: Does the “band gap problem” matter?
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01 Oct 2008 | | 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 irradiation. Such modeling requires physical parameters, such as defect electronic levels, to describe carrier...
Introduction to Computational Modeling - Input Parameters for SIESTA Simulation
16 Jun 2016 | | Contributor(s):: Lan Li
This instructional video is part 2 in a two part series. It explains how to set up input parameters for the SIESTA simulation tool.
Introduction to Computational Modeling - Schrödinger Equation, Density Functional Theory (DFT), Kohn-Sham Method, DFT Code SIESTA
This instructional video is part 1 in a two part series. It provides anintroduction to computational modeling, including motivation for studyingthis topic. The Schrödinger Equation is reviewed and its relationship toDensity Functional Theory (DFT) is explained. The...
Lecture 3: The Wigner Monte Carlo Method for Density Functional Theory
18 Nov 2014 | | 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).
MCW07 Exploring Trends in Conductance for Well-Defined Single Molecule Circuits
04 Apr 2009 | | 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. In this talk, I will review the experiments and the physical picture of the junction based on the...
OPV: First Principles Studies of the Electronic Structure of Organic Solids and Interfaces
31 Jan 2011 | | Contributor(s):: Sahar Sharifzadeh
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 DOE-funded Research Centers at Lawrence Berkeley National Laboratory.
OPV: Time Domain Ab Initio Studies of Organic-Inorganic Composites for Solar Cells
31 Jan 2011 | | Contributor(s):: Oleg Prezhdo
Ripples and Warping of Graphene: A Theoretical Study
08 Jun 2010 | | 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 with a low energy branch of phonons that exhibits quadratic dispersion at long wave-lengths. Many...
Tutorial 1: Atomistic Material Science - ab initio simulations of materials
03 Nov 2011 | | 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 Density Functional Theory and numerical approximations used in computer simulations.
Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I
14 Sep 2010 | | Contributor(s):: Umesh V. Waghmare
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 vibrational spectra of nano-structures and extended periodic materials.Outline:Phonons, soft...
Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II