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 […]


May 19, 2015

Congrats to Josh for passing his General Exam

Joshua Goings is now officially a Ph.D. Candidate. Last week, Josh gave a stellar talk about his work on Coupled-Cluster Theory, Quantum Dot nanocrystals, and Generalized Hartree-Fock. Congrats!


April 30, 2015

Bo wins ACS Chemical Computing Group Award

Congratulations, Bo! Bo is one of five recipients of the Chemical Computing Group (CCG) and the American Chemical Society’s (ACS) Division of Computers in Chemistry (COMP) Excellence Award for the Fall 2015 ACS National Meeting in Denver. Bo will receive financial support to present his poster about energy-specific EOM-CCSD applied to X-ray spectroscopy during the […]


April 16, 2015

How stable is your GHF wave function?

Josh and Feizhi have recently published a paper on the stability of generalized Hartree-Fock (GHF) wave functions. During the solution of a variational problem it is possible to converge to a higher energy minima instead of the global minima. Whenever possible, the stability of the wave function should be confirmed. If the wave function is […]


April 2, 2015

Malte receives the Mary Gates Research Scholarship

Congratulations to our undergraduate student Malte for winning the Mary Gates Research Scholarship! This is a very competitive scholarship awarded to promising undergraduate researchers are UW. Malte is currently working on modeling ion diffusion in quantum dot nanocrystals in order to better understand lithium ion batteries. As part of the scholarship he will be presenting […]