Congratulations, to Josh for winning the Chemical Computing Group (CCG) and the American Chemical Society’s (ACS) Division of Computers in Chemistry (COMP) Excellence Award for the Sprint 2016 ACS National Meeting in San Diego. He will receive financial support to present his poster about modeling magnetic circular dichroism using real-time molecular dynamics during the COMP . . .
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 . . .
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), . . .
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!
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!
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 . . .
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!
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 . . .