The Hubbard dimer: a density functional case study of a many-body problem
This review explains the relationship between density functional theory and strongly
correlated models using the simplest possible example, the two-site Hubbard model. The …
correlated models using the simplest possible example, the two-site Hubbard model. The …
Kinetic‐energy‐density dependent semilocal exchange‐correlation functionals
F Della Sala, E Fabiano… - International Journal of …, 2016 - Wiley Online Library
We present the theory of semilocal exchange‐correlation (XC) energy functionals which
depend on the Kohn–Sham kinetic energy density (KED), including the relevant class of …
depend on the Kohn–Sham kinetic energy density (KED), including the relevant class of …
Optimal-transport formulation of electronic density-functional theory
The most challenging scenario for Kohn-Sham density-functional theory, that is, when the
electrons move relatively slowly trying to avoid each other as much as possible because of …
electrons move relatively slowly trying to avoid each other as much as possible because of …
Strong correlation in Kohn-Sham density functional theory
F Malet, P Gori-Giorgi - Physical review letters, 2012 - APS
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to
approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our …
approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our …
Density functional model for nondynamic and strong correlation
A single-term density functional model for the left–right nondynamic/strong electron
correlation is presented based on single-determinant Kohn–Sham density functional theory …
correlation is presented based on single-determinant Kohn–Sham density functional theory …
Density functional theory for strongly-interacting electrons: perspectives for physics and chemistry
P Gori-Giorgi, M Seidl - Physical Chemistry Chemical Physics, 2010 - pubs.rsc.org
Improving the accuracy and thus broadening the applicability of electronic density functional
theory (DFT) is crucial to many research areas, from material science, to theoretical …
theory (DFT) is crucial to many research areas, from material science, to theoretical …
Interaction-strength interpolation method for main-group chemistry: Benchmarking, limitations, and perspectives
E Fabiano, P Gori-Giorgi, M Seidl… - Journal of Chemical …, 2016 - ACS Publications
We have tested the original interaction-strength-interpolation (ISI) exchange-correlation
functional for main group chemistry. The ISI functional is based on an interpolation between …
functional for main group chemistry. The ISI functional is based on an interpolation between …
Hydrogen molecule dissociation curve with functionals based on the strictly correlated regime
S Vuckovic, LO Wagner, A Mirtschink… - Journal of chemical …, 2015 - ACS Publications
Using the dual Kantorovich formulation, we compute the strictly correlated electrons (SCE)
functional (corresponding to the exact strong-interaction limit of density functional theory) for …
functional (corresponding to the exact strong-interaction limit of density functional theory) for …
Kohn-Sham density functional theory for quantum wires in arbitrary correlation regimes
F Malet, A Mirtschink, JC Cremon, SM Reimann… - Physical Review B …, 2013 - APS
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to
construct an approximation for the exchange-correlation term of the Kohn-Sham approach …
construct an approximation for the exchange-correlation term of the Kohn-Sham approach …
Restoring size consistency of approximate functionals constructed from the adiabatic connection
Approximate exchange–correlation functionals built by modeling in a nonlinear way the
adiabatic connection (AC) integrand of density functional theory have many attractive …
adiabatic connection (AC) integrand of density functional theory have many attractive …