Related papers: Incorporating non-adiabatic effects in Embedded At…
This paper provides a complete self-consistent nonlinear theory for electron plasma waves, within the framework of the adiabatic approximation. The theory applies whatever the variations of the wave amplitude, provided that they are slow…
We present a scattering model for nuclei with similar masses. In this three-body model, the projectile has a core+valence structure, whereas the target is identical to the core nucleus. The three-body wave functions must be symmetrized for…
Accurate prediction of radiation damage in YBa$_2$Cu$3$O${7-\delta}$ (YBCO) is essential for assessing the performance of high-temperature superconducting (HTS) tapes in compact fusion reactors. Existing empirical interatomic potentials…
Modelling the ionic transport in battery cells requires precise parametrization of the involved electrolytes. For carbonate-based electrolytes, however, the evaluation of their parameters suffers from interphase effects between the bulk…
We present a theory for the rate of energy exchange between electrons and ions -- also known as the electron-ion coupling factor -- in physical systems ranging from hot solid metals to plasmas, including liquid metals and warm dense matter.…
We investigate the metal insulator transitions at finite temperature for the Hubbard model with diagonal alloy disorder. We solve the dynamical mean field theory equations with the non crossing approximation and we use the coherent…
This work examines superradiance in initially inverted clouds of \textit{multi-level} atoms. We develop a set of equations that can approximately calculate the temporal evolution of $N$ coupled atoms. This allows us to simulate clouds…
A new model for the thermal spike produced by the nuclear energy loss, as source of transient processes, is derived analytically, for power law dependences of the diffusivity on temperature, as solution of the heat equation. The…
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical space at mean-field cost. The…
We have studied the correlation potentials produced by various adiabatic connection models (ACM) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo…
We perform nonadiabatic simulations of warm dense aluminum based on the electron-force field (EFF) variant of wave-packet molecular dynamics. Comparison of the static ion-ion structure factor with density functional theory (DFT) is used to…
A first-principles approach is presented for the thermoelectricity in molecular junctions formed by a single molecule contact. The study investigates the Seebeck coefficient considering the source-drain electrodes with distinct temperatures…
We use the linear sigma model with quarks to locate the critical end point in the effective QCD phase diagram accounting for fluctuations in temperature and quark chemical potential. For this purpose, we use the non-equilibrium formalism…
In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which…
Exact calculations of collective excitations and charge/spin (pseudo)gaps in an ensemble of bipartite and nonbipartite clusters yield level crossing degeneracies, spin-charge separation, condensation and recombination of electron charge and…
Data for inelastic processes due to hydrogen atom collisions with iron are needed for accurate modelling of the iron spectrum in late-type stars. Excitation and charge transfer in low-energy Fe+H collisions is studied theoretically using a…
The change in the decay rate of an excited atom that is brought about by extinction and thermal-radiation effects in a nearby dielectric medium is determined from a quantummechanical model. The medium is a collection of randomly distributed…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
We present tight-binding molecular dynamics simulations of the structural modifications that result from the "thermal spike" that occurs during the passage of a heavy fast ion through a thin diamond or amorphous carbon layer, and the…
Thermodynamics of a pseudospin-electron model without correlations is investigated. The correlation functions, the mean values of pseudospin and particle number, as well as the thermodynamic potential are calculated. The calculation is…