A review of DFT+U

Tuesday, February 14, 2012

It’s just a couple more weeks until the 2012 march meeting of the American Physical Society in Boston, MA.  Before the meeting, I’ll put up one more tutorial related to the work that I will be presenting at APS. In the meantime, here are some recent slides I put together that provide an overview of recent developments in Hubbard augmented density functional theory (DFT+U or LDA+U/GGA+U).  

 

I hope you find these slides useful.  Also check out the tutorials on single-site DFT+Umultiple site DFT+U, troubleshooting DFT+U (1 and 2), and dealing with low-lying electronic states (1 and 2). Please email me if you have any additional questions not answered here!

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.

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