4 papers
Quantum Computing and Error Mitigation with Deep Learning for Frenkel Excitons
Yi-Ting Lee, Vijaya Begum-Hudde, Barbara A. Jones +1
Quantum computers, currently in the noisy intermediate-scale quantum (NISQ) era, have started to provide scientists with a novel tool to explore quantum physics and chemistry. Whil…
The dynamical role of optical phonons and sub-lattice screening in a solid-state ion conductor
Kim H. Pham, Vijaya Begum-Hudde, Amy K. Lin +6
Solid-state electrolytes (SSEs) require ionic conductivities that are competitive with liquid electrolytes to realize applications in all-solid state batteries. Although numerous m…
Quantum simulations of defects near the (0001) surface of -AlO
Vijaya Begum-Hudde, Yi-Ting Lee, Barbara A. Jones +1
Defects in materials are ubiquitous and one of their adverse effects in -AlO is the initiation of corrosion. While this process starts near the surface, the defects invo…
Electronic and optical properties of the fully and partially inverse CoFeO spinel from first principles calculations including many-body effects
Shohreh Rafiezadeh, Vijaya Begum-Hudde, Rossitza Pentcheva
Using density functional theory (DFT) calculations and state-of-the-art many-body perturbation theory, we investigate the electronic and optical properties of the inverse spinel Co…