Hubbard U for correcting minimal basis sets

We recently introduced an approach to get more mileage out of minimal basis set calculations for geometry optimization on graphical processing units. In this approach, we take the Hubbard U +U correction normally applied for correcting self-interaction errrors in DFT to correct basis set incompleteness error in formally-SIE free Hartree-Fock theory.

Fullerene allotropes throughout the periodic table

Thirty years after the discovery of Buckminsterfullerene (C60), the excellent properties and potential applications of this unusual carbon allotrope continue to drive considerable scientific inquiry.

Our new logo

Spring is (almost?) here in Boston. We have a new logo on the website. We also have an animated version, courtesy of Adam Steeves

Gibraltar's 2nd birthday party!

On February 19th, we celebrated Gibraltar's second birthday! A little belatedly, but it's the thought that counts, right? ;) Gibraltar is our cluster, and he has been instrumental in our studies. As computational chemists must all write Hartree Fock codes sometime in their life, we started off by writing our own. Only Tim's managed to converge on a reasonable solution though within the strict 2 hr time limit.


About Us

The Kulik group focuses on the development and application of new electronic structure methods and atomistic simulations tools in the broad area of catalysis.

Our Interests

We are interested in transition metal chemistry, with applications from biological systems (i.e. enzymes) to nonbiological applications in surface science and molecular catalysis.

Our Focus

A key focus of our group is to understand mechanistic features of complex catalysts and to facilitate and develop tools for computationally driven design.

Contact Us

Questions or comments? Let us know! Contact Dr. Kulik: