Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2008-09-30
Physics
Condensed Matter
Strongly Correlated Electrons
5 pages 2 figures
Scientific paper
10.1103/PhysRevLett.102.066403
Standard approximations for the exchange-correlation functional have been found to give big errors for the linearity condition of fractional charges, leading to delocalization error, and the constancy condition of fractional spins, leading to static correlation error. These two conditions are now unified for states with both fractional charge and fractional spin: the exact energy functional is a plane, linear along the fractional charge coordinate and constant along the fractional spin coordinate with a line of discontinuity at the integer. This sheds light on the nature of the derivative discontinuity and calls for explicitly discontinuous functionals of the density or orbitals that go beyond currently used smooth approximations. This is key for the application of DFT to strongly correlated systems.
Cohen Aron J.
Mori-Sánchez Paula
Yang Weitao
No associations
LandOfFree
The discontinuous nature of the exchange-correlation functional -- critical for strongly correlated systems does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with The discontinuous nature of the exchange-correlation functional -- critical for strongly correlated systems, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and The discontinuous nature of the exchange-correlation functional -- critical for strongly correlated systems will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-252119