Scientific Computing Seminar

Date:

Friday, April 8, 2005

Time:

1:00pm-2:00pm

Location:

50A-5132

Seminar Speaker:

Lin-Wang Wang
Scientific Computing Group
CRD, LBNL
http://hpcrd.lbl.gov/~linwang/

Title:

Electronic structure calculations for mathematicians

Abstract:

This is a tutorial talk about some basic concepts in electronic structure calculations and related math problems. The purpose is to bridge the conceptual gap between the material science community and the math community. Over the years, through interactions with mathematicians, we have realized some bottlenecks for math persons to understand the essence of electronic structure calculations. I will explain some of these conceptual bottlenecks. The topics I will discuss include: What is density functional theory? How to jump from many body wavefunctions to single particle wavefunctions? What is a band gap, how to relate electronic structures to optical properties? What are the basis functions used for the wavefunctions? What is a pseudopotential? What are the mathematical challenges in electronic structure calculations? I will cover as much as I can in this 50 minute talk. It should be an informal and interactive talk.

Sponsor of Seminar:

Esmond Ng

Scientific Computing

Contact Esmond G. Ng EGNg@lbl.gov