[BANANA] Berkeley Lab - Scientific Computing Seminar - Friday, October 19, 2007

[Parry Husbands]

Date: Friday, October 19, 2007
Time: 1:00pm-2:00pm
Location: Building 50A-5132

Seminar Speaker: Joshua Schrier
                  Scientific Computing Group
                  Computational Research Division
                  LBNL

Title: Using High Performance Computing to Design
        Solar Energy Materials

Abstract:

There is once again widespread scientific and political awareness
of the scarcity, geopolitical instability, and environmental-consequences
of fossil fuel use. Unlike the last time that massive research funding
was directed at this problem thirty years ago, two powerful new tools have
emerged: nanoscience and high-performance computing (HPC). In this talk, I
will discuss two examples of how HPC has been used to design and improve
molecular/nanostructured systems for solar energy utilization applications.
First, I will discuss the design of inorganic semiconductor  
nano-heterostructure
systems, in which we have used planewave pseudopotential density functional
calculations to engineer the optical properties. Second, I will discuss the
use of quantum chemistry methods to design new organic semiconductor  
materials
with enhanced transport properties. Throughout the talk, I will highlight  
the role
of HPC in the present (and future) efforts.

Sponsor of Seminar: Lin-Wang Wang