November 3, 2015

Joshua Goings wins the ACS Chemical Computing Group Award

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 […]


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!