Related papers: Quantum crystallographic charge density of urea
Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simulations. They are also theoretically appealing as they are…
Using computer simulations we investigate the homogeneous crystal nucleation in suspensions of colloidal hard dumbbells. The free energy barriers are determined by Monte Carlo simulations using the umbrella sampling technique. We calculate…
Recently, it was shown that a theoretical description of nucleation based on fluctuating hydrodynamics and classical density functional theory can be used to determine non-classical nucleation pathways for crystallization (Lutsko, Sci. Adv.…
I review holographic models for (dense and cold) nuclear matter, neutron stars, and their mergers. I start by a brief general discussion on current knowledge of cold QCD matter and neutron stars, and go on discussing various approaches to…
The Debye charging method is generalized to study the linear response properties of the asymmetric primitive model for electrolytes. Analytic results are obtained for the effective charge distributions of constituent ions inside the…
We use Brownian Dynamics simulations in combination with the umbrella sampling technique to study the effect of shear flow on homogeneous crystal nucleation. We find that a homogeneous shear rate leads to a significant suppression of the…
Properties of fully ionized water plasmas are discussed including plasma charge density oscillations and the screening of the Coulomb law especially in the dilute classical Debye regime. A kinetic model with two charged particle scattering…
We present a phase field theory for binary crystal nucleation. In the one-component limit, quantitative agreement is achieved with computer simulations (Lennard-Jones system) and experiments (ice-water system) using model parameters…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
Ionic crystals, such as solid electrolytes and complex oxides, are central to modern technologies for energy storage, sensing, actuation, and other functional applications. An important fundamental issue in the atomic and quantum-scale…
We present a kinetic model of crystal growth of polymers of finite molecular weight. Experiments help to classify polymer crystallization broadly into two kinetic regimes. One is observed in melts or in high molar mass polymer solutions and…
Quantum theory is proposed of high energy electrons scattering in ultrathin crystals. This theory is based upon a special representation of the scattering amplitude in the form of the integral over the surface surrounding the crystal, and…
Theoretical explorations have revealed that quantum batteries can exploit quantum correlation to achieve faster charging, thus promising exciting applications in future technologies. Using NMR architecture, here we experimentally…
Periodically-driven open quantum systems that never thermalize exhibit a discrete time-crystal behavior, a non-equilibrium quantum phenomenon that has shown promise in quantum information processing applications. Measurements of…
To analyse ultrarelativistic nuclear interactions, usually either dynamical models like the string model are employed, or a thermal treatment based on hadrons or quarks is applied. String models encounter problems due to high string…
We quantify if the chemical abundance gradients given by a dynamical model of core collapse including time-dependent changes in density and temperature differ greatly from abundances derived from static models, where the density and…
The nuclear photo-emulsion technique is used to study the information carried by the medium energy nucleons produced in heavy ion collisions. Multiplicity, energies as well as the angular distribution of this type of particles are measured.…
Attempts to understand zero temperature phase transitions have forced physicists to consider a regime where the standard paradigms of condensed matter physics break down [1-4]. These quantum critical systems lack a simple description in…
We combine machine learning (ML) with Monte Carlo (MC) simulations to study the crystal nucleation process. Using ML, we evaluate the canonical partition function of the system over the range of densities and temperatures spanned during…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…