Algorithms and computational aspects of DFT calculations Part I

Friday, September 26, 2008 - 4:00pm - 5:00pm
EE/CS 3-180
Juan Meza (Lawrence Berkeley National Laboratory)
Density Functional Theory is one of the most successful approaches for computing the electronic structure of materials and is currently used to study thousand-atom systems today. The goals of this tutorial are two-fold. First, I will present the basic equations and ideas behind the solution of the many-body electronic Schrodinger equation through the Density Functional approach that leads to the Kohn-Sham equations. I will then discuss the most commonly used approximations and how they translate into the two main types of numerical algorithms used to solve the Kohn-Sham equations. In the second part of this talk, I will outline the major computational components of plane wave DFT codes, which represent the dominant approach for the simulation of materials science problems. Finally, I will discuss some of the computational challenges, including parallelization, of the resulting large-scale simulations.
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