Category: Publications

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 […]

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), […]