Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement
Based on the work of Gritsenko et al.(GLLB)[Phys. Rev. A 51, 1944 (1995) PLRAAN 1050-
2947 10.1103/PhysRevA. 51.1944], the method of Kuisma et al.[Phys. Rev. B 82, 115106 …
2947 10.1103/PhysRevA. 51.1944], the method of Kuisma et al.[Phys. Rev. B 82, 115106 …
Electron density errors and density-driven exchange-correlation energy errors in approximate density functional calculations
Since its formal introduction, density functional theory has achieved many successes in the
fields of molecular and solid-state chemistry. According to its central theorems, the ground …
fields of molecular and solid-state chemistry. According to its central theorems, the ground …
Accurate density functional made more versatile
We propose a one-electron self-interaction-free correlation energy functional compatible
with the order-of-limit problem-free Tao–Mo (TM) semilocal functional (regTM)[J. Tao and Y …
with the order-of-limit problem-free Tao–Mo (TM) semilocal functional (regTM)[J. Tao and Y …
Unveiling the physics behind hybrid functionals
S Śmiga, LA Constantin - The Journal of Physical Chemistry A, 2020 - ACS Publications
We show that accurate exchange–correlation hybrid functionals give very physically
optimized effective-correlation potentials, capable of correctly describing the quantum …
optimized effective-correlation potentials, capable of correctly describing the quantum …
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 …
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 …
Investigation of the exchange-correlation potentials of functionals based on the adiabatic connection interpolation
We have studied the correlation potentials produced by various adiabatic connection
models (ACMs) for several atoms and molecules. The results have been compared to …
models (ACMs) for several atoms and molecules. The results have been compared to …
Insights from the density functional performance of water and water–solid interactions: Scan in relation to other meta-ggas
Accurate prediction of water properties in its gas and condensed phases, including the
interaction of water with surfaces, is of prime importance for many scientific disciplines …
interaction of water with surfaces, is of prime importance for many scientific disciplines …