Density functionals based on the mathematical structure of the strong‐interaction limit of DFT

S Vuckovic, A Gerolin, KJ Daas… - Wiley …, 2023 - Wiley Online Library
While in principle exact, Kohn–Sham density functional theory—the workhorse of
computational chemistry—must rely on approximations for the exchange–correlation …

The strong-interaction limit of density functional theory

G Friesecke, A Gerolin, P Gori-Giorgi - Density Functional Theory …, 2022 - Springer
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 …

Self-consistent implementation of Kohn–Sham adiabatic connection models with improved treatment of the strong-interaction limit

S Smiga, F Della Sala, P Gori-Giorgi… - Journal of chemical …, 2022 - ACS Publications
Adiabatic connection models (ACMs), which interpolate between the limits of weak and
strong interaction, are powerful tools to build accurate exchange–correlation functionals. If …

Contactium: A strongly correlated model system

J Cioslowski, BG Englert, MI Trappe… - The Journal of Chemical …, 2023 - pubs.aip.org
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 …

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 …

Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas

LA Constantin, S Jana, S Śmiga… - The Journal of Chemical …, 2023 - pubs.aip.org
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 …

Modified interaction-strength interpolation method as an important step toward self-consistent calculations

S Śmiga, LA Constantin - Journal of chemical theory and …, 2020 - ACS Publications
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 …

Semilocal Meta-GGA Exchange–Correlation Approximation from Adiabatic Connection Formalism: Extent and Limitations

S Jana, S Smiga, LA Constantin… - The Journal of Physical …, 2023 - ACS Publications
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 …

Towards adiabatic-connection interpolation model with broader applicability

LA Constantin, S Śmiga, F Della Sala - Physical Review B, 2024 - APS
The adiabatic connection integrand interpolation (ACII) method represents a general path
for calculating correlation energies in electronic systems within the density functional theory …

MAP: an MP2 accuracy predictor for weak interactions from adiabatic connection theory

S Vuckovic, E Fabiano, P Gori-Giorgi… - Journal of chemical …, 2020 - ACS Publications
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 …