The DePrince Research Group


                           





Research


We develop new methods and algorithms for electronic structure theory. Click the links below to find out more!



Time-dependent coupled-cluster theory

Coming Soon!

Figure 1. Absorption spectrum for green fluorescent protein chromaphore computed at the TD-EOM-CC2/cc-pVDZ level of theory.


Figure 2. X-ray absorption features in formaldehyde computed at the TD-EOM-CCSD/aug-cc-pVTZ level of theory. Carbon and oxygen K-edge features, which are separated by roughly 250 eV, can both be obtained from a single time-domain simulation.