Restricted active space configuration interaction methods for strong correlation: Recent developments

D Casanova - Wiley Interdisciplinary Reviews: Computational …, 2022 - Wiley Online Library
In this review we outline the theory and recent progress of the restricted active space
configuration interaction (RASCI) methodology within the hole and particle approximation …

Long-range–short-range separation of the electron-electron interaction in density-functional theory

J Toulouse, F Colonna, A Savin - Physical Review A—Atomic, Molecular, and …, 2004 - APS
By splitting the Coulomb interaction into long-range and short-range components, we
decompose the energy of a quantum electronic system into long-range and short-range …

DFT potentials from a chemical perspective: Anatomy of electron (de) localization in molecules and crystals

EO Levina, VG Tsirelson - Journal of Computational Chemistry, 2023 - Wiley Online Library
We introduce a fermionic potential, vf, as a comprehensive measure of electron (de)
localization in atomic‐molecular systems. Unlike other common descriptors as ELF, LOL …

Short‐range exchange‐correlation energy of a uniform electron gas with modified electron–electron interaction

J Toulouse, A Savin, HJ Flad - International journal of quantum …, 2004 - Wiley Online Library
We calculate the short‐range exchange‐correlation energy of the uniform electron gas with
two modified electron–electron interactions. While the short‐range exchange functionals are …

Short-range exchange and correlation energy density functionals: Beyond the local-density approximation

J Toulouse, F Colonna, A Savin - The Journal of chemical physics, 2005 - pubs.aip.org
We propose approximations which go beyond the local-density approximation for the short-
range exchange and correlation density functionals appearing in a multideterminantal …

Accurate calculation and modeling of the adiabatic connection in density functional theory

AM Teale, S Coriani, T Helgaker - The Journal of chemical physics, 2010 - pubs.aip.org
Using a recently implemented technique for the calculation of the adiabatic connection (AC)
of density functional theory (DFT) based on Lieb maximization with respect to the external …

Local-spin-density functional for multideterminant density functional theory

S Paziani, S Moroni, P Gori-Giorgi, GB Bachelet - Physical Review B …, 2006 - APS
Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and
spin polarization, an accurate estimate for the energy of a modified homogeneous electron …

Adiabatic connection approach to density functional theory of electronic systems

A Savin, F Colonna, R Pollet - International journal of quantum …, 2003 - Wiley Online Library
Using recent calculations we review some well‐known aspects of density functional theory:
the Hohenberg–Kohn theorems, the Kohn–Sham method, the adiabatic connection, and the …

[HTML][HTML] Models and corrections: Range separation for electronic interaction—Lessons from density functional theory

A Savin - The Journal of Chemical Physics, 2020 - pubs.aip.org
Model Hamiltonians with long-range interaction yield energies are corrected taking into
account the universal behavior of the electron–electron interaction at a short range …

The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems

AM Teale, S Coriani, T Helgaker - The Journal of chemical physics, 2009 - pubs.aip.org
The Lieb formulation of density-functional theory is briefly reviewed and its straightforward
generalization to arbitrary electron-electron interaction strengths discussed, leading to the …