About

We are a useless bunch of theoretical chemists and physicists devoted to applying density functional theory (DFT) whenever we see more than one particle (i.e. pretty much every aspect of the universe). Guided (=abused, cajoled, bribed) by Prof. Kieron Burke at UC Irvine, our current research interests include:

Semiclassical approximations
Plasma physics
Warm dense matter
Density functional theory
Machine learning
Strongly correlated systems
Molecular transport
Time-dependent DFT
etc., with applications in

Quantum chemistry
Nanoscience
Attosecond science
Condensed-matter physics
Atomic physics

Click on a few of the pictures or titles below to see what we've gotten into recently!
Time-dependent DFT for electron transport

Simulating electrons flowing across a system with DFT...(more).


Thermal DFT

Turning up the heat on zero temperature quantum calculations (more).


Exact DFT in 1D using DMRG

Comparisons between Density Matrix Renormalization Group and Density Functional Theory in low dimension can teach us lessons about higher dimensions (more).

Learn DFT

We've assembled a handy list of reviews of DFT! Check it out here!.


Machine learning applied to DFT

Apply latest machine learning algorithm to solve the decades long problem: finding accurate density functional approximations...(more).


Semiclassical origins of DFT

Classical mechanics meets quantum mechanics...(more).


Density-Corrected Density Functional Theory

Exploring and curing 'abnormal' DFT calculations with DC-DFT...(more).


UC Irvine Chemical Electronic Structure Group

Together, the groups of Prof. Kieron Burke and Prof. Filipp Furche comprise the UC Irvine Chemical Electronic Structure Group (iCES). Our research is focused on developing and implementing electronic structure methods (primarily density functional theory) for applications in chemistry and other fields. Together, we develop both the theory (e.g., create new functionals) and algorithms (e.g., implemented in TURBOMOLE) and perform some of the first and fastest quantum chemical calculations in the world. We have collaborators all over the world, such as in Germany, Ireland, the east coast of the US, and Japan, and many experimentalists are among them. Prof. Furche's group website is located here.