Density functionals based on the mathematical structure of the strong‐interaction limit of DFT
While in principle exact, Kohn–Sham density functional theory—the workhorse of
computational chemistry—must rely on approximations for the exchange–correlation …
computational chemistry—must rely on approximations for the exchange–correlation …
The strong-interaction limit of density functional theory
This is a comprehensive review of the strong-interaction limit of density functional theory. It
covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact …
covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact …
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 …
Contactium: A strongly correlated model system
At the limit of an infinite confinement strength ω, the ground state of a system that comprises
two fermions or bosons in harmonic confinement interacting through the Fermi–Huang …
two fermions or bosons in harmonic confinement interacting through the Fermi–Huang …
Correlation energy functionals from adiabatic connection formalism
LA Constantin - Physical Review B, 2019 - APS
We propose a modified interaction strength interpolation method that is more robust in the
quasi-two-dimensional density regime and more accurate than the original method [M. Seidl …
quasi-two-dimensional density regime and more accurate than the original method [M. Seidl …
Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas
The adiabatic connection interaction strength interpolation (ISI)-like method provides a high-
level expression for the correlation energy, being, in principle, exact not only in the weak …
level expression for the correlation energy, being, in principle, exact not only in the weak …
Modified interaction-strength interpolation method as an important step toward self-consistent calculations
The modified point charge plus continuum (mPC) model [Constantin, LA; Phys. Rev. B 2019,
99, 085117] solves the important failures of the original counterpart, namely, the …
99, 085117] solves the important failures of the original counterpart, namely, the …
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 …
Towards adiabatic-connection interpolation model with broader applicability
The adiabatic connection integrand interpolation (ACII) method represents a general path
for calculating correlation energies in electronic systems within the density functional theory …
for calculating correlation energies in electronic systems within the density functional theory …
MAP: an MP2 accuracy predictor for weak interactions from adiabatic connection theory
Second-order Møller–Plesset perturbation theory (MP2) approximates the exact Hartree–
Fock (HF) adiabatic connection (AC) curve by a straight line. Thus, by using the deviation of …
Fock (HF) adiabatic connection (AC) curve by a straight line. Thus, by using the deviation of …