57 citations · 212 across the 18 of their papers we have counts for
4 papers · 1 filter
Semilocal Meta-GGA Exchange-Correlation Approximation From Adiabatic Connection Formalism: Extent and Limitations
Subrata Jana, Szymon Smiga, Lucian A. Constantin +1
The incorporation of a strong interaction regime within the approximate, semilocal exchange-correlation functionals still remains a very challenging task for density functional the…
Jellium-with-gap model applied to semilocal kinetic functionals
L. A. Constantin, E. Fabiano, S. Śmiga +1
We investigate a highly-nonlocal generalization of the Lindhard function, given by the jellium-with-gap model. We find a band-gap-dependent gradient expansion of the kinetic energy…
Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals
S. Śmiga, E. Fabiano, L. A. Constantin +1
The development of semilocal models for the kinetic energy density (KED) is an important topic in density functional theory (DFT). This is especially true for subsystem DFT, where…
Subsystem density functional theory with meta generalized gradient approximation exchange-correlation functionals
S. Śmiga, E. Fabiano, S. Laricchia +2
We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals…