Berkeley Lab Scientific Computing Seminar

Date:

Friday, February 9, 2007

Time:

12:00pm-1:00pm

Location:

Building 50A-5132

Seminar Speaker:

Jean-Luc Fattebert
Lawrence Livermore National Laboratory
http://www.llnl.gov/CASC/people/fattebert/

Title:

The Finite Elements Approach for Density Functional Theory Calculations on Locally Refined Meshes

Abstract:

We have developed a quadratic Finite Elements approach to discretize the Kohn-Sham equations (Density Functional Theory) on structured non-uniform meshes. A multigrid FAC preconditioner is proposed to iteratively solve the equations by an accelerated steepest descent scheme. The method has been implemented using SAMRAI, a C++ parallel software infrastructure for general AMR applications developed at the Lawrence Livermore National laboratory. Examples of applications to the computation of the electronic structure of small nanoclusters will be presented. I will also discuss some ideas on how to integrate this approach into an O(N) complexity algorithm.

Sponsor of Seminar:

Andrew Canning

Scientific Computing

Contact Esmond G. Ng EGNg@lbl.gov