Related papers: Dielectric function with exact exchange contributi…
A many-body wave function is approximated by a product of two functions: the wave function $\phi$ depending on the particle coordinates and the function $\chi$ depending only on the value of interparticle interaction potential. For the…
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 gas where electrons repel each other only with a long-range…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
Fully relativistic approach to evaluate the correlation effects in highly charged ions is presented. The interelectronic-interaction contributions of first and second orders in $1/Z$ are treated rigorously within the framework of…
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energues from time-dependent density functional theory is studied. Excitation energies of the He and Be atoms are…
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…
Calculations of various corrections to the g factor of Li-like ions are presented, which result in a significant improvement of the theoretical accuracy in the region Z = 6-92. The configuration-interaction Dirac-Fock method is employed for…
We study excitation and ionization in the 1.5 MeV/amu O$^{8+}$-Li collision system, which was the subject of a recent reaction-microscope-type experiment [Fischer \textit{et al.}, Phys. Rev. Lett. \textbf{109}, 113202 (2012)]. Starting from…
Using the appropriate fractionalization mechanism, we correctly derive the temperature (T) and interaction dependence of the electron lifetime $\tau_F$ in Luttinger liquids. For strong enough interactions, we report that $(T\tau_F)\propto…
The interaction of an electron with a local static charge distribution (e.g., an atom or molecule) is dominated at large distances by the radial 1/r Coulomb potential. The second order effect comes from the non-central electric dipole…
The numerical implementation of an exchange-correlation functional is not always an accurate reproduction of its theoretical specification. For example, density functionals for exchange and correlation can be defined by an exchange or…
A dielectric solvation model is applied to the prediction of the equilibrium ionization of liquid water over a wide range of density and temperature with the objective of calibrating that model for the study of ionization in water of…
The transport of excess electrons in liquid argon driven out of equilibrium by an applied electric field is revisited using a multi-term solution of Boltzmann's equation together with ab initio liquid phase cross-sections calculated using…
We calculate the one-photon exchange contribution to the interatomic interaction potential between electrically neutral, identical atoms, one of which is assumed to be in an excited state, by matching the scattering matrix (S matrix)…
Monte Carlo simulations with an effective Hamiltonian parametrized from first principles are performed to study the dielectric response of BaTiO3 as a function of temperature, with particular emphasis on the behavior of the dielectric…
The angular distribution of the emitted electrons, following the two--photon ionization of the hydrogen--like ions, is studied within the framework of second order perturbation theory \textit{and} the Dirac equation. Using a density matrix…
We analyze the optical resonances of a dielectric sphere whose surface has been slightly deformed in an arbitrary way. Setting up a perturbation series up to second order, we derive both the frequency shifts and modified linewidths. Our…
We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a…
We obtain a microscopic description of the interaction between electron spins in bulk semiconductors and in pairs of semiconductor quantum dots. Treating the k.p band mixing and the Coulomb interaction on the same footing, we obtain in the…
The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of…