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 theory is and describe some problems of current interest.
Atomistic Material Science
03 Nov 2011 | Courses | Contributor(s): Alejandro Strachan
This course introduces first principles electronic structure calculations of materials properties and the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.
Addressing Molecular Dynamics Time-scale Issues to Study Atomic-scale Friction
12 Oct 2010 | Online Presentations | Contributor(s): Ashlie Martini
This presentation will include an introduction to several accelerated molecular dynamics methods. However, particular focus will be given to parallel replica (ParRep) dynamics in which atomistic simulations are run parallel in time to extend their total duration. The ParRep method is based on the …
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 constants and vibrational spectra of nano- structures and extended periodic materials.
ECE 656 Lecture 31: Monte Carlo Simulation
01 Dec 2009 | Online Presentations | Contributor(s): Mark Lundstrom
Review of carrier scattering
Simulating carrier trajectories
Update after collision
Putting it all together