Category: Publications

February 18, 2016

The Direct (Meta) Surface Hopping Paper is Online

David, David, and Alessio’s direct fewest switches surface hopping development paper was accepted to JCTC. Along with details of an efficient implementation of this popular non-adiabatic molecular dynamics approach for low-scaling, single reference excited state methods, a technique in the spirit of “meta-dynamics” that utilizes time-dependent perturbation theory and biased surface hopping trajectories to study […]


January 20, 2016

Alessio brings in the first publication of 2016: Indium Phosphide Quantum Dots

The collaboration between the Cossairt and Li groups at UW boasts a new publication in The Journal of the American Chemical Society. For the first time the crystallographic structure of a “magic-sized” nanocluster, an important class of intermediates at the interface of small molecules and quantum dots, has been resolved. The obtained structure deviates from […]


December 15, 2015

How to describe XAS transition properties

Patrick and Franco have recently published a paper showing how to properly describe the quadrupole-allowed transitions that can be probed with X-ray Absorption Spectroscopy (XAS). Different commonly used schemes to describe transition properties were compared and their respective faults and merits were detailed. One scheme is origin dependent and violates the Thomas-Reiche-Kuhn sum rule for […]


November 12, 2015

Imaging Excited Orbitals with STM

Working with Prof. Martin Gruebele at the University of Illinois, we showed that it is possible to capture nanometer resolution images of electronically excited PbS quantum dots, using a combination of single molecule absorption and scanning tunneling microscopy (SMA-STM). Usually STM can only image ground state electron density. Transient or steady-state absorption spectroscopy can access […]


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 […]