Scientific Computing Seminar

Date:

Wednesday, January 19, 2005

Time:

1:00pm-2:00pm

Location:

50A-5132

Seminar Speaker:

Yun Wang
Department of Chemical Engineering
University of Texas at Austin
wang (AT) che (DOT) utexas (DOT) edu

Title:

Atomic-level control of material properties with molecular modeling

Abstract:

With the development of modern theoretical physics and computer science, molecular modeling has advanced significantly in recent years, serving basic science as well as applied research in numerous industries. The applicability of current methods and their spin-offs covers an extraordinarily wide range of fields and interdisciplinary research topics that embrace materials science, chemistry, and biology. In the passing years, I have been using the density functional theory (DFT) with plane-wave pseudopotentials to study chemical problems. Based on the theoretical results, we explained the experimental observations, ranked the material properties, and guided the design of chemical processes and products. We found that introducing defects could atomically control the materials properties. Such researches will benefit the novel material design greatly for future. Although DFT is good enough with chemical precision, there are still some shortcomings, such as system size limit, Exc approximation. Consequently, DFT is not suitable for large systems, or supplying accurate physical properties of material. New methods (such as the charge density patching method, and the GW method) are needed to overcome these shortcomings.

Sponsor of Seminar:

Lin-Wang Wang

Scientific Computing

Contact Esmond G. Ng EGNg@lbl.gov