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We present a detailed study of the non-linear thermoelectric properties of a molecular junction, represented by a dissipative Anderson-Holstein model. A single orbital level with strong Coulomb interaction is coupled to a localized…
In this contribution I summarize and discuss the results of the bulk thermodynamic characteristics, meson and nucleon structure in hot matter obtained in the framework of a chiral quark-meson theory. A hybrid NJL model is used in which a…
Jellium correction on the fissionability parameter is estimated within a Liquid Drop Model of the charged metallic cluster. This correction modifies the critical condition of fission and, it becomes relevant for small multicharged clusters.
We derive necessary density conditions for sampling and for interpolation in general reproducing kernel Hilbert spaces satisfying some natural conditions on the geometry of the space and the reproducing kernel. If the volume of shells is…
A central pursuit in theoretical chemistry is the accurate simulation of photochemical reactions, which are governed by nonadiabatic transitions through conical intersections. Machine learning has emerged as a transformative tool for…
Cohesive zone models provide an illuminating and tractable way to include constitutive nonlinearity into continuum models of defects. Powerful insights have been gained by studying both dislocations and cracks using such analyses. Recent…
A simple, practical model for computing the equilibrium thermodynamics and structure of jellium by classical strong coupling methods is proposed. An effective pair potential and coupling constant are introduced, incorporating the ideal gas,…
We investigate basic hydrogen quantities like the molecular bond length, the molecular dissociation energy and the van-der-Waals interaction in idealized situations in an effort to discern a suitable exchange-correlation functional for the…
Nonlinear wave mixing in the X-ray range can provide valuable insights into the structural and electron dynamics of atomic and molecular systems on ultrafast time scales, with state- and site-selectivity and atomic resolution. This…
Systems with strong spin-orbit coupling, which competes with other interactions and energy scales, offer a fertile playground to explore new correlated phases of matter. Weyl semimetals are an example where the phenomenon leads to a low…
Computer simulations were used to study the gel transition occurring in colloidal systems with short range attractions. A colloid-polymer mixture was modelled and the results were compared with mode coupling theory expectations and with the…
In a recent Letter [T.~Dornheim \textit{et al.}, Phys. Rev. Lett. \textbf{117}, 156403 (2016)], we presented the first \textit{ab initio} quantum Monte-Carlo (QMC) results of the warm dense electron gas in the thermodynamic limit. However,…
In this work we obtain rates of convergence for two moderately interacting stochastic particle systems with singular kernels associated to the viscous Burgers and Keller-Segel equations. The main novelty of this work is to consider a…
We employ the k-th nearest-neighbor estimator of configurational entropy in order to decode within a parameter-free numerical approach the complex high-order structural correlations in fluxional molecules going beyond the usual linear,…
In this work we investigate 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 ions in water droplets. In our approach, we combine a…
Determining the onset of rigidity in gels is a fundamental challenge with significant practical implications across different applications. Limited-valence, or patchy-particle systems have proven to be a valuable model to study the…
In this paper we are concerned with the learnability of nonlocal interaction kernels for first order systems modeling certain social interactions, from observations of realizations of their dynamics. This paper is the first of a series on…
In a recent letter [\textit{Phys.~Rev.~Lett.}~\textbf{125}, 085001 (2020)], Dornheim \textit{et al.}~have presented the first \textit{ab initio} path integral Monte Carlo (PIMC) results for the nonlinear electronic density response at warm…
We study swelling and structural properties of ionic microgel suspensions within a comprehensive coarse-grained model that combines the polymeric and colloidal natures of microgels as permeable, compressible, charged spheres governed by…
Within a covariant Bethe-Salpeter approach, the relativistic complex separable neutron-proton interaction kernel is proposed. The uncoupled partial-wave states with the total angular momentum $J$=0,1 are considered. The multirank separable…