Related papers: Quantum crystallographic charge density of urea
Muonic atom transitions have been measured for almost all stable nuclei to extract nuclear structure properties, including nuclear charge radii and quadrupole moment. To investigate the possibilities of extracting higher-order radial…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
As characteristic lengths in plasmonics rapidly approach the sub-nm regime, quantum-informed models that can capture those aspects of the quantum nature of the electron gas that are not accessible by the standard approximations of classical…
The quark-meson-coupling model is used to study droplet formation from the liquid-gas phase transition in cold asymmetric nuclear matter. The critical density and proton fraction for the phase transition are determined in the mean field…
Diffusion in coulomb crystals can be important for the structure of neutron star crusts. We determine diffusion constants $D$ from molecular dynamics simulations. We find that $D$ for coulomb crystals with relatively soft-core $1/r$…
The appearance of nuclear clusters in stellar matter at densities below nuclear saturation is an important feature in the modeling of the equation of state for astrophysical applications. There are different theoretical concepts to describe…
Dislocation nucleation in homogeneous crystals initially unfolds as a linear symmetry-breaking elastic instability. In the absence of explicit nucleation centers, such instability develops simultaneously all over the crystal and due to the…
We present a measurement protocol and a data reduction workflow for obtaining single-crystal X-ray total-scattering datasets that capture both Bragg-peak and diffuse scattering intensities on an absolute (electrons2/atom) scale. We further…
While statistical mechanics provides a comprehensive framework for the understanding of equilibrium phase behavior, predicting the kinetics of phase transformations remains a challenge. Classical nucleation theory (CNT) provides a…
Understanding charging mechanisms and charge retention dynamics of nanocrystal memory devices is important in optimization of device design. Capacitance spectroscopy on PECVD grown germanium nanocrystals embedded in a silicon oxide matrix…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…
Long-range interactions and electric response are essential for accurate modeling of condensed-phase systems, but capturing them efficiently remains a challenge for atomistic machine learning. Traditionally, these two phenomena can be…
Description of nuclear matter in the core of neutron stars eludes the main tools of investigation of QCD, such as perturbation theory and the lattice formulation of the theory. Recently, the application of the holographic paradigm (both via…
We propose an approximate method for evaluating the importance of non-Born-Oppenheimer effects on the quantum dynamics of nuclei. The method uses a generalization of the dephasing representation (DR) of quantum fidelity to several diabatic…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
A scheme for analyzing Thomson scattering of x-rays by warm dense matter, based on the average-atom model, is developed. Emphasis is given to x-ray scattering by bound electrons. Contributions to the scattered x-ray spectrum from elastic…
We review well-known signatures of disorder in crystallographic and inelastic neutron scattering data. We show that these can arise from different types of disorder, corresponding to different values of the system entropy. Correlating the…
Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…
We revisit the popular notion of effective or renormalized charge, which is a concept of central importance in the field of highly charged colloidal or polyelectrolyte solutions. Working at the level of a linear Debye-H\"uckel like theory…
In recent years, there is considerable experimental effort using cold atoms to study strongly correlated many-body systems. One class of phenomena of particularly interests is quantum critical (QC) phenomena. While prevalent in many…