Related papers: Electronic Excitations and Correlation Effects in …
Nonadiabatic effects that arise from the concerted motion of electrons and atoms at comparable energy and time scales are omnipresent in thermal and light-driven chemistry at metal surfaces. Excited (hot) electrons can measurably affect…
The acoustic excitations of the expanded metal solutions Li-NH$_3$ have been measured by inelastic X-ray scattering as a function of the electron density by changing the Li concentration. The dielectric functions of these model metals with…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
The effective potential of electron--electron interaction and the two-particle \textquotedblleft density--density\textquotedblright\ correlation function have been calculated for a simple semiinfinite metal making allowance for the…
We study the electron-energy loss spectra of strongly correlated electronic systems doped away from half-filling using dynamical mean-field theory ($d=\infty$). The formalism can be used to study the loss spectra in the optical (${\bf…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
We generate the perturbative expansion of the single-particle Green's function and related self-energy for a half-filled single-band Hubbard model on a square lattice. We invoke algorithmic Matsubara integration to evaluate single-particle…
The grand potential $\Omega$ and the response $R = - \partial \Omega /\partial x$ of a phase-coherent confined noninteracting electron gas depend sensitively on chemical potential $\mu$ or external parameter $x$. We compute their…
Nuclear quantum effects of protons on electronic excitations in hydrogen-bonded organic materials remains underexplored. In theoretical studies, modeling excitons in these extended systems is particularly difficult because they tend to have…
We present a perturbation approach rooted in time-dependent density-functional theory to calculate electron hole (eh)-pair excitation spectra during the non-adiabatic vibrational damping of adsorbates on metal surfaces. Our analysis for the…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
Dynamical correlations and non-local contributions beyond static mean-field theories are of fundamental importance for describing the electronic structure of correlated metals. Their effects are usually described with many-body approaches…
Ultrafast laser excitation can induce fast increases of the electronic subsystem temperature. The subsequent electronic evolutions in terms of band structure and energy distribution can determine the change of several thermodynamic…
We develop a theory of momentum-resolved electron energy-loss spectra in the scanning transmission microscope (STEM-EELS) that captures the effects of coupled phonon and magnon excitations within a unified formalism, and apply it to…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
The correlation energy of the homogeneous three-dimensional interacting electron gas is calculated using the variational and fixed-node diffusion Monte Carlo methods, with trial functions that include backflow and three-body correlations.…
By allowing interactions between electrons, a new Harper's equation is derived to examine the effects of electron correlations on the Hofstadter energy spectra. It is shown that the structure of the Hofstadter butterfly ofr the system of…
In previous papers we showed that a division of the f-shell into two subsystems gives a better understanding of cohesive properties as well the general behavior of lanthanide systems. In this paper we present numerical computations using…
The influence of vibrational motion on electron conduction through single molecules bound to metal electrodes is investigated employing first-principles electronic-structure calculations and projection-operator Green's function methods.…
A curious behavior of electron correlation energy is explored. Namely, the correlation energy is the energy that tends to drive the system toward that of the uniform electron gas. As such, the energy assumes its maximum value when a…