LDA+U: a simple Hubbard correction for correlated ground states

Matteo Cococcioni 

University of Minnesota

Outline

 • Brief introduction to some of DFT most notable failures

 • The Hubbard model • DFT+U: formulation

 • Breaking the symmetry

 • Computing U from linear response

 • LDA+U for metals: FLL and AMF flavors

 • Band and Mott insulators: the LDA+U+V extension

 • Magnetism and particle/hole localization

 • Energy derivatives from the LDA+U ground state

 • Summary

To download the file click on the link below:

http://www.cond-mat.de/events/correl12/talks/cococcioni.pdf