Congratulations to Erica on passing her General Exam. Erica presented her work on using a Discrete Variable Representation (DVR) to describe ion mobility in quantum dot nanostructures. Congrats to Erica!
Josh Goings and Feizhi Ding published a paper in the Journal of Chemical Physics titled “Ab Initio Non-Relativistic Spin Dynamics“. The Generalized Hartree-Fock density was coupled to a magnetic field and propagated in real time. This was a non-relativist two-component spinor method, called TDN2C. This method allows for the resolution of non-collinear electron spins precessing about the magnetic field, the well-known Larmor precession. When additional coupling mechanisms are introduced this scheme will be able to resolve complex time-dependent magnetic properties. Josh also published a paper with our collaborators in the Gamelin group in the Journal of Physical Chemistry C titled “Theoretical Characterization of Conduction-Band Electrons in Photodoped and Aluminum-Doped Zinc Oxide (AZO) Quantum Dots“. This paper investigated the electronic structure of Al-doped ZnO nanocrystals. Many of the spectroscopic features in these structures can be interpreted in the so-called “super” orbitals. These orbitals are similar to those seen in a hydrogenic systems or a quantum mechanical particle in a spherical potential.
We are pleased to welcome a new graduate student, Sajan Silwal to the group. Sajan originally hails from Nepal and obtained his undergraduate degree at Kalamazoo College in Michigan. There he did some experimental work looking on photodissociation, but became interested in programming and decided to switch to theory for graduate school. Welcome Sajan!
The group got some great news this week as David Lingerfelt, Josh Goings, and Patrick Lestrange all received the UW Graduate Student Merit Fellowship. This fellowship is awarded in recognition of outstanding academic scholarship based upon accomplishments in research and graded course work. This week, Patrick and David also received a fellowship through UW’s Clean Energy Institute. This fellowship is awarded to UW students working on projects related to solar energy capture and storage. Patrick will be working on modeling X-ray absorption spectroscopy in order to better characterize photovoltaic materials. David will be working on Li-ion storage in quantum dot nanostructures. Congratulations to everyone!
Xiaosong’s 100th publication has just been accepted to The Journal of Chemical Physics. Starting in 1999, Xiaosong has published papers focused on a variety of topics such as wave function and geometry optimization, electronic and nuclear dynamics, and various types of spectroscopies. This most recent paper is especially exciting because it focuses on spin dynamics, a powerful new direction for the group. One hundred publications is a great accomplishment and we’re looking forward to a few hundred more. Congrats to Xiaosong!
Bo Peng has moved from “Graduate Student” to “PhD Candidate”. He gave a presentation on his work using spherical Gaussians to more efficiently calculate two electron repulsion integrals. Contrats to Bo!
Josh recently investigated different N5 approximations to the traditional N6 scaling EOM-CCSD. The MBPT based variation was consistently better at describing Rydberg excitations while EOM-CC2 was able to resolve valence excitations more accurately. The paper is titled “Assessment of Low-scaling Approximations to the Equation of Motion Coupled-Cluster Singles and Doubles Equations” and is published in The Journal of Chemical Physics.
Alessio and David L have recently put out a paper investigating electron and hole transport in push/pull polymers with RT-TDDFT. The paper was recently accepted by Physical Chemistry Chemical Physics and focuses on the exciton lifetime and propagation in several different donor/acceptor block copolymers.