10.1103/PhysRevB.94.075154
https://zenodo.org/records/556389
oai:zenodo.org:556389
Ying, Zu-Jian
Zu-Jian
Ying
SC-CNR and Dipartimento di Fisica, Universita di Roma "La Sapienza
Brosco, Valentina
Valentina
Brosco
SC-CNR and Dipartimento di Fisica, Universita di Roma "La Sapienza
Lopez, Giorgia Maria
Giorgia Maria
Lopez
CNR-IOM, Istituto Officina dei Materiali,
Varsano, Daniele
Daniele
Varsano
Center S3, CNR Institute of Nanoscience
Gori-Giorgi, Paola
Paola
Gori-Giorgi
Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling
Lorenzana, Jose
Jose
Lorenzana
SC-CNR and Dipartimento di Fisica, Universita di Roma "La Sapienza
Anomalous scaling and breakdown of conventional density functional theory methods for the description of Mott phenomena and stretched bonds
Zenodo
2016
2016-08-29
Creative Commons Attribution 4.0 International
Density functional theory provides the most widespread framework for the realistic description of the electronic structure of solids, but the description of strongly correlated systems has remained so far elusive. We consider a particular limit of electrons and ions in which a one-band description becomes exact all the way from the weakly correlated metallic regime to the strongly correlated Mott-Hubbard regime. We provide a necessary condition a density functional should fulfill to describe Mott-Hubbard behavior in this one-band limit and show that it is not satisfied by standard and widely used local, semilocal, and hybrid functionals. We illustrate the condition in the case of few-atom systems and provide an analytic approximation to the exact exchange-correlation potential based on a variational wave function which shows explicitly the correct behavior, combining in a neat way lattice and continuum methods.