Vijaya Begum-Hudde, Ph.D., Physics

Position: Post-Doc, Physics
Member since: Spring 2022
Contact information: vijayab@illinois.edu
Research Interest: The interaction of water with metal oxide (α-Al2O3) surfaces is important to understand both technological relevant processes such as heterogeneous catalysis and photocatalysis, and naturally occurring process like corrosion. Employing first-principles calculations, we are investigating the interaction of water with the α-Al2O3 (0001) surface and analyzing the effect of near-surface defects on the bare and hydrated surface to determine the stability of the surface, changes in the electronic structure, among others.
Moreover, we will extend this work to perform the ab-inito calculations on a Quantum computer with the aid of a recently developed quantum embedding theory, based on a screened Coulomb interaction which goes beyond Random phase approximation. By using the environment and active space approach for the problem, the many-body Hamiltonian for the active space is constructed with effective electron-electron interactions considering the dielectric screening and exchange-correlation effects from the environment. This embedding technique will be also be applied to study the excited-state properties.
The outcome from our work is expected to aid in characterizing materials with industrial and technological importance, both in the pristine and with defect compositions.