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 …
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 …
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
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 …
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 …
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 …
range exchange and correlation density functionals appearing in a multideterminantal …
Accurate calculation and modeling of the adiabatic connection in density functional theory
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 …
of density functional theory (DFT) based on Lieb maximization with respect to the external …
Local-spin-density functional for multideterminant density functional theory
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 …
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 …
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 …
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
The Lieb formulation of density-functional theory is briefly reviewed and its straightforward
generalization to arbitrary electron-electron interaction strengths discussed, leading to the …
generalization to arbitrary electron-electron interaction strengths discussed, leading to the …