Related papers: New approach for multiconfigurational Exchange-Cor…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
We propose hybrid schemes incorporating exact exchange into thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] for an improved description of nonlocal exchange effects. With a…
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non- adiabatic approximations. The components are…
In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…
A combined density and first-order reduced-density-matrix (1RDM) functional method is proposed for the calculation of potential energy curves (PECs) of molecular multibond dissociation. Its 1RDM functional part, a pair density functional,…
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…
Exchange hole is the principle constituent in density functional theory, which can be used to accurately design exchange energy functional and range separated hybrid functionals coupled with some appropriate correlation. Recently, density…
Parametric correlations are studied in several classes of covariant density functional theories (CDFTs) using a statistical analysis in a large parameter hyperspace. In the present manuscript, we investigate such correlations for two…
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…
Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range…
While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
A rigorous derivation of the density functional via the effective action in the Hohenberg-Kohn theory is outlined. Using the auxiliary field method, in which the electric coupling constant $e^2$ need not be small, we show that the loop…
The performance of density functional theory depends largely on the approximation applied for the exchange functional. We propose here a novel screened exchange potential for semiconductors, with parameters based on the physical properties…
The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
Density functional theory (DFT) is one of the primary approaches to get a solution to the many-body Schrodinger equation. The essential part of the DFT theory is the exchange-correlation (XC) functional, which can not be obtained in…
Recently a novel approach to find approximate exchange-correlation functionals in density-functional theory (DFT) was presented (U. Mordovina et. al., JCTC 15, 5209 (2019)), which relies on approximations to the interacting wave function…
It is shown that the DFT exchange and correlation functionals satisfy an expression that couples exchange and correlation functionals and functional derivatives evaluated at three different densities and for two particle numbers. This…