Simple and effective screening parameter for range-separated dielectric-dependent hybrids
A simple effective screening parameter for the screened range-separated exchange-
correlation hybrid functional is constructed from the compressibility sum rule, in the context …
correlation hybrid functional is constructed from the compressibility sum rule, in the context …
Relevance of the Pauli kinetic energy density for semilocal functionals
A meta-generalized gradient approximation (meta-GGA) exchange functional, based only on
the Pauli kinetic enhancement factor, is proposed for quantum chemistry and solid-state …
the Pauli kinetic enhancement factor, is proposed for quantum chemistry and solid-state …
Improving the performance of Tao–Mo non-empirical density functional with broader applicability in quantum chemistry and materials science
A revised version of the semilocal exchange-correlation functional [Tao, J.; Mo, Y. Phys. Rev.
Lett. 2016, 117, 073001](TM) is proposed by incorporating the modifications to its correlation …
Lett. 2016, 117, 073001](TM) is proposed by incorporating the modifications to its correlation …
Improved solid stability from a screened range-separated hybrid functional by satisfying semiclassical atom theory and local density linear response
Semiclassical neutral atom theory is an important constraint of the state-of-the-art
development of exchange-correlation functionals for solid-state physics. Based on this …
development of exchange-correlation functionals for solid-state physics. Based on this …
Screened range-separated hybrid by balancing the compact and slowly varying density regimes: Satisfaction of local density linear response
Due to their quantitative accuracy and ability to solve several difficulties, screened range-
separated hybrid exchange-correlation functionals are now a standard approach for ab initio …
separated hybrid exchange-correlation functionals are now a standard approach for ab initio …
Generalizing double-hybrid density functionals: Impact of higher-order perturbation terms
Connections between the Görling–Levy (GL) perturbation theory and the parameters of
double-hybrid (DH) density functional are established via adiabatic connection formalism …
double-hybrid (DH) density functional are established via adiabatic connection formalism …
vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
Hybrid density functionals replace a fraction of an underlying generalized-gradient
approximation (GGA) exchange description with a Fock-exchange component. Range …
approximation (GGA) exchange description with a Fock-exchange component. Range …
Performance of density functionals for excited-state properties of isolated chromophores and exciplexes: Emission spectra, solvatochromic shifts, and charge-transfer …
This study assesses the performance of various meta-generalized gradient approximation
(meta-GGA), global hybrid, and range-separated hybrid (RSH) density functionals in …
(meta-GGA), global hybrid, and range-separated hybrid (RSH) density functionals in …
Solid-state performance of a meta-GGA screened hybrid density functional constructed from Pauli kinetic enhancement factor dependent semilocal exchange hole
The semilocal form of an exchange hole is highly useful in developing non-local range-
separated hybrid density functionals for finite and extended systems. The way to construct …
separated hybrid density functionals for finite and extended systems. The way to construct …
Semilocal Meta-GGA Exchange–Correlation Approximation from Adiabatic Connection Formalism: Extent and Limitations
The incorporation of a strong-interaction regime within the approximate semilocal exchange–
correlation functionals still remains a very challenging task for density functional theory. One …
correlation functionals still remains a very challenging task for density functional theory. One …