September, 2016

September 26, 2016

Shine On You Crazy Diamond

The group has used its experience in modeling doped nanoclusters to tackle the challenge of predicting the optical properties of nitrogen-vacancy (NV) color centers in quantum-confined nanodiamonds. As NV-containing diamonds approache the nanosize (d≈5 nm), they show promise for many technological applications, such as quantum computing, ultra-sensitive magnetometry, and bio-labeling. Doping may introduce new sub-band […]

September 15, 2016

Real-time Exact Two-Component Theory

We recently extended electronic dynamics to include relativistic effects, such as spin-orbit coupling. These effects are critical when investigating heavy elements and spin phenomena in chemistry. Using our new method, we showed how you can easily obtain the full absorption spectrum for molecules and atoms that includes otherwise spin-forbidden processes. Non-relativistic theories cannot capture these […]

September 14, 2016

Studying Polaron Pair Formation with Ehrenfest Dynamics

A detailed understanding, with atomistic resolution, of the formation and dynamics of quasiparticles in semiconducting organic polymers is necessary in order to improve their performances. In this context a theoretical-computational approach based on the non-adiabatic excited state Ehrenfest dynamics is appropriate to describe both the formation and the evolution of such quasiparticles. In particular, in […]

September 3, 2016

Hongbin Liu wins CEI Graduate Fellowship

Congratulations to Hongbin Liu on winning a Graduate Fellowship from the UW’s Clean Energy Institute! This is a prestigious award granted to UW students working on next generation solar energy and electrical energy storage.