We have developed a meta-generalized gradient approximation (meta-GGA) correlation energy functional using the adiabatic connection semilocal correlation (ACSC) approach proposed recently [L. A. Constantin, Phys. Rev. B 99, 085117 (2019)]. The construction is based on the high and low-density limits of the Tao-Perdew-Starverov-Scuseria (TPSS) correlation energy functional leading to the TPSS-ACSC density functional approximation, which is one electron self-interaction free, accurate for strictly correlated, and quasi-two-dimensional regimes. Based on simple examples, we show the advantages and disadvantages of ACSC semilocal functionals and provide some new guidelines for future developments.Comment: 11 page
We construct an orbital-free non-empirical meta-generalized gradient approximation (GGA) functional,...
In 2009 Odashima and Capelle (OC) showed a way to design a correlation-only density functional that ...
7 p., 9 figurasWe propose a generalized gradient approximation (GGA) for the angle- and system-avera...
Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interact...
The complex nature of electron-electron correlations is made manifest in the very simple but nontriv...
Density functional theory (DFT) within standard local density/generalized gradient approximations (...
Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interact...
Accurate and computationally efficient exchange-correlation functionals are critical to the successf...
The generalized gradient approximation (GGA) corrects many of the shortcomings of the local spin-den...
Advances in our understanding of density functionals have led to the Perdew-Wang 91 (PW91) generaliz...
(Semi)local density functional approximations (DFAs) are the workhorse electronic structure methods ...
The construction of density-functional approximations is explored by modeling the adiabatic connecti...
Meta-generalized gradient approximation (meta-GGA) exchange-correlation density functionalsdepend on...
We present exchange-correlation energy densities exc , total energies Exc, and holes, calculated for...
Accurate and computationally efficient exchange-correlation functionals are critical to the successf...
We construct an orbital-free non-empirical meta-generalized gradient approximation (GGA) functional,...
In 2009 Odashima and Capelle (OC) showed a way to design a correlation-only density functional that ...
7 p., 9 figurasWe propose a generalized gradient approximation (GGA) for the angle- and system-avera...
Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interact...
The complex nature of electron-electron correlations is made manifest in the very simple but nontriv...
Density functional theory (DFT) within standard local density/generalized gradient approximations (...
Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interact...
Accurate and computationally efficient exchange-correlation functionals are critical to the successf...
The generalized gradient approximation (GGA) corrects many of the shortcomings of the local spin-den...
Advances in our understanding of density functionals have led to the Perdew-Wang 91 (PW91) generaliz...
(Semi)local density functional approximations (DFAs) are the workhorse electronic structure methods ...
The construction of density-functional approximations is explored by modeling the adiabatic connecti...
Meta-generalized gradient approximation (meta-GGA) exchange-correlation density functionalsdepend on...
We present exchange-correlation energy densities exc , total energies Exc, and holes, calculated for...
Accurate and computationally efficient exchange-correlation functionals are critical to the successf...
We construct an orbital-free non-empirical meta-generalized gradient approximation (GGA) functional,...
In 2009 Odashima and Capelle (OC) showed a way to design a correlation-only density functional that ...
7 p., 9 figurasWe propose a generalized gradient approximation (GGA) for the angle- and system-avera...