Related papers: Density-Matrix Propagation Driven by Semiclassical…
One-electron self-interaction and an incorrect asymptotic behavior of the Kohn-Sham exchange-correlation potential are among the most prominent limitations of many present-day density functionals. However, a one-electron…
The Ragot-Cortona model of local correlation energy (J. Chem. Phys. 121, 7671 (2004)) revisits the initial approach of Colle and Salvetti [Theo. Chim. Acta 37, 329 (1975)] in order to reinstate the kinetic contribution Tc to the total…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…
The role of near-neighbor electron attraction $V$ in strongly correlated systems has been at the forefront of recent research of unconventional superconductivity. However, its implications in the doped Hubbard model on expansive systems…
We present a first-principles approach to electronic many-body systems strongly coupled to cavity modes in terms of matter-photon one-body reduced density matrices. The theory is fundamentally non-perturbative and thus captures not only the…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…
We introduce the first multiorbital effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the normal state against an ab initio band…
Phase diagram of the Hubbard-Holstein model in the coexistence of electron-electron and electron-phonon interactions has been theoretically obtained with the density-matrix renormalization group method for one-dimensional (1D) systems,…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
Local ultrafast optical excitation of electron-hole pairs in disordered semiconductors provides the possibility to observe experimentally interaction-assisted propagation of correlated quantum particles in a disordered environment. In…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
We introduce the Hamiltonian dynamics with the Hartree-Fock energy in new {\it wave-matrix} picture. Roughly speaking, the wave matrix is defined as the square root of the density matrix. The corresponding Hamiltonian equations are…
The effects of short-range correlations derived from a realistic meson-exchange potential on the single-particle density matrix in finite nuclei are investigated by analyzing the one-body density in terms of the natural orbits. Basic…
We study semiclassical approximations to the time evolution of coherent states for general spin-orbit coupling problems in two different semiclassical scenarios: The limit \hbar to zero is first taken with fixed spin quantum number s and…
The extension of the density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the…
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…
A non--equilibrium occupation distribution relaxes towards the Fermi--Dirac distribution due to electron--electron scattering even in finite Fermi systems. The dynamic evolution of this thermalization process assumed to result from an…
In this work we investigate the effects of the electron-electron interaction between a molecular junction and the metallic leads in time-dependent quantum transport. We employ the recently developed embedded Kadanoff-Baym method [Phys. Rev.…