publication . Article . 2016

Anomalous scaling and breakdown of conventional denisty functional theory methods for the description of Mott phenomena and stretched bonds.

Ying; Z.-J.; Brosco; V.; Lopez; G.M.; Varsano; D.; Gori-Giorgi; P.; ...
Open Access English
  • Published: 29 Aug 2016
Abstract
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 condit...
Subjects
free text keywords: Scaling, Electron, Physics, Electronic structure, Lattice (order), Quantum mechanics, Density functional theory, Wave function, Hybrid functional, Ion
Related Organizations
Funded by
EC| MaX
Project
MaX
Materials design at the eXascale
  • Funder: European Commission (EC)
  • Project Code: 676598
  • Funding stream: H2020 | RIA
Validated by funder
,
EC| corr-DFT
Project
corr-DFT
Improving the accuracy and reliability of electronic structure calculations: New exchange-correlation functionals from a rigorous expansion at infinite coupling strength
  • Funder: European Commission (EC)
  • Project Code: 648932
  • Funding stream: H2020 | ERC | ERC-COG
Validated by funder
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