Related papers: Same-spin dynamical correlation effects on the ele…
We propose to quantify the "correlation" inherent in a many-electron (or many-fermion) wavefunction by comparing it to the unique uncorrelated state that has the same single-particle density operator as it does.
We analyze the effects of disorder on the correlation functions of one-dimensional quantum models of fermions and spins with long-range interactions that decay with distance $\ell$ as a power-law $1/\ell^\alpha$. Using a combination of…
The effect of local Coulomb interactions on the electronic properties of FeSe is explored within dynamical mean field theory combined with finite-temperature exact diagonalization. The low-energy scattering rate is shown to exhibit…
Atomic properties such as field shift constants, magnetic dipole and electric quadrupole hyperfine structure constants, Land\'e $g_J$ factors, and electric quadrupole moments that are described by electronic operators with different ranks…
The current work presents a natural orbital functional (NOF) for electronic systems with any spin value independent of the external potential being considered, that is, a global NOF (GNOF). It is based on a new two-index reconstruction of…
We study spatial correlations in the ground state of a one-dimensional electron gas coupled to a dynamic quantum impurity. The system displays a non-trivial many-body effect known as the Fermi edge singularity: transitions between discrete…
Single-molecule magnets (SMMs) are promising candidates for molecular-scale data storage and processing due to their strong magnetic anisotropy and long spin relaxation times. However, as temperature rises, interactions between electronic…
The description of electronic exchange--correlation effects is of paramount importance for many applications in physics, chemistry, and beyond. In a recent Letter, Dornheim \textit{et al.} [\textit{Phys. Rev. Lett.}~\textbf{125}, 235001…
Lack of memory (locality in time) is a major limitation of almost all present time-dependent density functional approximations. By using semiclassical dynamics to compute correlation effects within a density-matrix functional approach, we…
We consider the combined influence of disorder, electron-electron interactions and quantum hopping on the properties of electronic systems in a localized phase, approaching an insulator-metal transition. The generic models in this regime…
It is widely admitted that the helical conformation of certain chiral molecules may induce a sizable spin selectivity observed in experiments. Spin selectivity arises as a result of the interplay between a helicity-induced spin-orbit…
A simple formula is obtained for coupling electrons in a complex system to the electromagnetic field. It includes the effect of intra-atomic excitations and nuclear motion, and can be applied in. e.g., first-principles-based simulations of…
In this paper, we investigate how nonlocal correlations affect, selectively, the physics of correlated electrons over different energy scales, from the Fermi level to the band-edges. This goal is achieved by applying a diagrammatic…
We present an ab initio method for eletcronic structure calculations, which accounts for the interaction of electrons and magnons in ferromagnets. While it is based on a many body perturbation theory we approximate numerically complex…
We study the effect of electronic Coulomb correlations on the vacancy formation energy in paramagnetic alpha-Fe within ab initio dynamical mean-field theory. The calculated value for the formation energy is substantially lower than in…
The current work presents a new single-reference method for capturing at the same time the static and dynamic electron correlation. The starting-point is a determinant wavefunction formed with natural orbitals obtained from a new…
The search for particle electric dipole moments (edm) represents a most promising way to search for physics beyond the standard model. A number of groups are planning a new generation of experiments using stored gases of various kinds. In…
We have obtained the equilibrium volumes, bulk moduli, equations of state of the ferromagnetic cubic $\alpha$ and paramagnetic hexagonal $\epsilon$ phases of iron in close agreement with experiment using an ab initio dynamical mean-field…
We investigate the impact of electronic correlations and quantum delocalization onto the static structure factor and static density response function of the strongly coupled electron liquid. In contrast to a classical system, the density…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…