Joint Physics Dept - MtSE Seminar

May 4th, Thursday (**SPECIAL DAY**)

Challenges and Advances in Ab Initio Materials Simulation

Dr. Linda Hung

NIST Center for Neutron Research

National Institute of Standard and Technology

(Theoretical Condensed Matter Physics, Host: Tao Zhou)

**SPECIAL TIME: 2:45 pm - 3:45 pm with 2:30 pm tea time

Room: ECE 202

Quantum mechanical materials simulations are now an important part of materials research. Improvement in the accuracy and scale of computations, however, is an ongoing challenge. This talk presents some of the obstacles and successes involved in the quantitative ab initio simulation of materials, with methods discussed including Kohn-Sham density functional theory (DFT), orbital-free DFT, time-dependent DFT, the GW approximation, and the Bethe-Salpeter equation. We address how orbital-free DFT enables the large-scale simulations needed to model aluminum plastic deformation. We present first-principles methods that describe valence electron excitations in transition-metal oxides and organic molecules, with comparison to spectroscopy measurements. We also examine frameworks for simulating electron-phonon interactions in superconductors.

Biography: Dr. Linda Hung is a NIST Director’s Postdoctoral Fellow at the National Institute of Standards and Technology in Gaithersburg, MD. Her postdoctoral experience also includes research at the Ecole Polytechnique, the CEA (French Alternative Energies and Atomic Energy Commission), and the University of Illinois at Chicago. She obtained a B.S. in Chemistry and a B.A. in Applied Mathematics at the University of California at Berkeley, and a Ph.D. in Applied and Computational Mathematics from Princeton University. She researches the theories and computational methods involved in quantum mechanical materials simulations, as well as the interpretation and prediction of diverse materials properties from such simulations.