Challenges for density functional theory
Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …
the application of quantum mechanics to interesting and challenging problems in chemistry …
The XYG3 type of doubly hybrid density functionals
Doubly hybrid (DH) functionals have emerged as a new class of density functional
approximations (DFAs), which not only have a nonlocal orbital‐dependent component in the …
approximations (DFAs), which not only have a nonlocal orbital‐dependent component in the …
Fractional spins and static correlation error in density functional theory
Electronic states with fractional spins arise in systems with large static correlation (strongly
correlated systems). Such fractional-spin states are shown to be ensembles of degenerate …
correlated systems). Such fractional-spin states are shown to be ensembles of degenerate …
Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds
JC Sancho-Garcia, C Adamo - Physical Chemistry Chemical Physics, 2013 - pubs.rsc.org
We review why and how double-hybrid density functionals have become new leading actors
in the field of computational chemistry, thanks to the combination of an unprecedented …
in the field of computational chemistry, thanks to the combination of an unprecedented …
Correct Description of the Bond Dissociation Limit without Breaking Spin Symmetry<? format?> by a Random-Phase-Approximation Correlation Functional
A Heßelmann, A Görling - Physical review letters, 2011 - APS
A correlation functional that is termed exact-exchange random phase approximation (EXX-
RPA) functional and is obtained with the exact frequency-dependent exchange kernel via …
RPA) functional and is obtained with the exact frequency-dependent exchange kernel via …
Accurate calculation and modeling of the adiabatic connection in density functional theory
Using a recently implemented technique for the calculation of the adiabatic connection (AC)
of density functional theory (DFT) based on Lieb maximization with respect to the external …
of density functional theory (DFT) based on Lieb maximization with respect to the external …
Self-consistent implementation of Kohn–Sham adiabatic connection models with improved treatment of the strong-interaction limit
Adiabatic connection models (ACMs), which interpolate between the limits of weak and
strong interaction, are powerful tools to build accurate exchange–correlation functionals. If …
strong interaction, are powerful tools to build accurate exchange–correlation functionals. If …
Seven useful questions in density functional theory
We explore a variety of unsolved problems in density functional theory, where
mathematicians might prove useful. We give the background and context of the different …
mathematicians might prove useful. We give the background and context of the different …
Exchange–correlation functionals via local interpolation along the adiabatic connection
The construction of density-functional approximations is explored by modeling the adiabatic
connection locally, using energy densities defined in terms of the electrostatic potential of …
connection locally, using energy densities defined in terms of the electrostatic potential of …
Construction of a parameter-free doubly hybrid density functional from adiabatic connection
In this work, the adiabatic connection (AC) formalism, coordinate scaling relations, and the
second order Görling-Levy perturbation theory (GL2) are first reviewed. Emphasis is laid …
second order Görling-Levy perturbation theory (GL2) are first reviewed. Emphasis is laid …