October 13, 2015

Two by Two: New papers on two-component methods are now online

The group has recently been investigating non-collinear two-component methods and two new publications in this area are now online. This is an exciting direction for the group that allows us to model phenomena that is impossible to capture with collinear methods such as restricted and unrestricted Hartree-Fock and DFT. One paper focuses on the linear […]

August 13, 2015

Modeling X-ray excitations with Coupled Cluster Theory

The recently implemented energy-specific formulation of equation-of-motion coupled cluster theory (ES-EOM-CC) allows for the direct calculation of high energy excitations. It is now possible to calculate Rydberg and core excitations within the coupled cluster framework using solutions to CIS as initial guesses. This technique is also applicable to the partitioned equation-of-motion perturbation theory approach (P-EOM-MBPT2), […]

July 23, 2015

Congratulations to Dr. Feizhi Ding!

Feizhi now has a newly minted Ph.D. He recently defended his dissertation titled “Towards efficient and accurate description of many-electron problems: developments of static and time-dependent electronic structure methods”. He will soon be moving to California to work with Tom Miller at Cal Tech. Congratulations, Feizhi!

June 22, 2015

Lestrange is a Ph.D. Candidate

Shocking no one but himself, Patrick Lestrange has passed his General Exam. Patrick spoke last week about his recent work on modeling high energy and multidimensional spectroscopy with TDDFT. He also teased some preliminary work on how transition properties change when the dipole approximation breaks down (more to come on that later). Congratulations!

June 22, 2015

Hybrid organic-perovskites & X-ray absorption spectroscopy: Two new papers are now online

Two new papers from the group are now online. The first paper is a collaborative work with several other researchers here at UW: Professors David Ginger, Cody Schlenker, and Alex Jen. This was a joint synthetic, spectroscopic, and theoretical project that showed how the excited electronic dynamics of functionalized fullerenes can influence the photovoltaic performance […]