Related papers: The many-body exchange-correlation hole at metal s…
An approximation to the many-body London dispersion energy in molecular systems is expressed as a functional of the occupied orbitals only. The method is based on the local-RPA theory. The occupied orbitals are localized molecular orbitals…
In recent years it has been shown how approximate bosonization can be used to justify the random phase approximation for the correlation energy of interacting fermions in a mean-field scaling limit. At the core is the interpretation of…
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…
The on-top pair density [$\Pi(\mathrm{\mathbf{r}})$] is a local quantum-chemical property that reflects the probability of two electrons of any spin to occupy the same position in space. Being the simplest quantity related to the…
We investigate the phenomenon of spatial many-body localization (MBL) through pairwise correlation measures based on one and two-point correlation functions. The system considered is the Heisenberg spin-1/2 chain with exchange interaction…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…
The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with the experiment within a mean absolute percentage error…
The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but nearly all are based on the hierarchy of inputs commonly…
A novel approach to electronic correlations in magnetic crystals which takes into account a dynamical many-body effects is present. In order to to find a frequency dependence of the electron self energy, an effective quantum-impurity…
Hot dense helium is studied with first-principles computer simulations. By combining path integral Monte Carlo and density functional molecular dynamics, a large temperature and density interval ranging from 1000 to 1000000 K and 0.4 to 5.4…
We perform a theoretical study of vacuum polarization corrections to the hyperfine structure in many-electron atoms. Calculations are performed for systems of interest for precision atomic tests of fundamental physics belonging to the…
We show that many-body localization (MBL) effects can be observed in a finite chain of exchange-coupled spin qubits in the presence of both exchange and magnetic noise, a system that has been experimentally realized in semiconductors and is…
The region surrounding the excitonic insulator phase is a three-component plasma composed of electrons, holes, and excitons. Due to the extended nature of the excitons, their presence influences the surrounding electrons and holes. We…
We construct a meta-generalized-gradient approximation which properly balances the nonlocality contributions to the exchange and correlation at the semilocal level. This non-empirical functional shows good accuracy for a broad palette of…
A method is proposed for the inclusion of electron correlation in the calculation of the temperature dependence of band structures arising from electron-phonon coupling. It relies on an efficient exploration of the vibrational phase space…
We investigate the thermal radiation and thermal near-field energy density of a metal-coated semi-infinite body for different substrates. We show that the surface polariton coupling within the metal coating leads to an enhancement of the…
The flexibility of common generalized gradient approximation for the exchange-correlation energy is investigated by monitoring the equilibrium volume of transition metals. It is shown that no universal gradient-level approximation yielding…
We discuss how to apply many-body methods to correlated nanoscopic systems, and provide general criteria of validity for a treatment at the dynamical mean field theory (DMFT) approximation level, in which local correlations are taken into…
In this paper we use sets of de Broglie-Bohm trajectories to describe the quantum correlation effects which take place between the electrons in helium atom due to exchange and Coulomb interactions. A short-range screening of the Coulomb…
We numerically study models of $\mathrm{H}_2$ and $\mathrm{LiH}$ molecules, aligned collinearly with the linear polarization of the external field, to elucidate the possible role of correlation in the enhanced-ionization phenomena.…