Related papers: Hot electron mediated desorption rates calculated …
We performed high-dimensional quantum dynamical calculations of the dissociative adsorption and associative desorption of hydrogen on Cu(111). The potential energy surface (PES) is obtained from density functional theory calculations. Two…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
We investigate the thermoelectric response of correlated electron systems near the density driven Mott transition using the dynamical mean field theory.
Independent electron surface hopping (IESH) is a computational algorithm for simulating the mixed quantum-classical molecular dynamics of adsorbate atoms and molecules interacting with metal surfaces. It is capable of modelling the…
We reach a thermodynamic interpretation of CODET model and its prediction to electrons density and temperature grounded on the physics of hydro magnetism in global equilibrium. The thermodynamic interpretation finds consistency with the…
Electron dynamics in the bulk of large band gap dielectric crystals induced by intense femtosecond laser pulses at 800 nm is studied. With laser intensities under the ablation threshold (a few 10 TW/cm\textsuperscript{2}), electrons with…
In this contribution we review in a rigorous, yet comprehensive fashion the assessment of the one-body reduced density matrices derived from the most used single-reference excited-state calculation methods in the framework of the…
Generation of energetic (hot) electrons is an intrinsic property of any plasmonic nanostructure under illumination. Simultaneously, a striking advantage of metal nanocrystals over semiconductors lies in their very large absorption cross…
We determine the optical response of a thin and dense layer of interacting quantum emitters. We show that in such a dense system, the Lorentz redshift and the associated interaction broadening can be used to control the transmission and…
While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting…
The hot carrier cooling occurs in most photoexcitation-induced phase transitions (PIPTs), but its role has often been neglected in many theoretical simulations as well as in proposed mechanisms. Here, by including the previously ignored hot…
Long-range interacting systems such as nitrogen vacancy centers in diamond and trapped ions serve as useful experimental setups to probe a range of nonequilibrium many-body phenomena. In particular, via driving, various effective…
The creation of well-thermalized, hot and dense plasmas is attractive for warm dense matter studies. We investigate collisionally induced energy absorption of an ultraintense and ultrashort laser pulse in a solid copper target using…
We present a theoretical description of femtosecond laser induced dynamics of the hydrogen molecule and of singly ionised sodium dimers, based on a real-space, real-time, implementation of time-dependent density functional theory (TDDFT).…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic friction evaluated on-the-fly from Density Functional Theory, we…
The effect of an oscillating electric field normal to a metallic surface may be described by an effective potential. This induced potential is calculated using semiclassical variants of the random phase approximation (RPA). Results are…
The presence of solvent tunes many properties of a molecule, such as its ground and excited state geometry, dipole moment, excitation energy, and absorption spectrum. Because the energy of the system will vary depending on the solvent…
We report an investigation of the suitability of quantum embedding for modeling the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride…
We propose a new block localized excitation (BLE) method to directly construct diabatic excited states without the need to first compute the adiabatic states. The new method is capable to keep any electrons, spins, and excitations localized…