Related papers: Quantum crystallographic charge density of urea
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
Shear modulus of solid neutron star crust is calculated by thermodynamic perturbation theory taking into account ion motion. At given density the crust is modelled as a body-centered cubic Coulomb crystal of fully ionized atomic nuclei of…
Entanglement in high energy and and nuclear reactions is receiving great attention. A proper description of these reactions uses density matrices, and the express of entanglement in terms of {\it separability}. Quantum tomography bypasses…
Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…
Recent advances in quantum crystallography have shown that, beyond conventional charge density refinement, a one-electron reduced density matrix (1-RDM) satisfying N-representability conditions can be reconstructed using jointly…
We investigate quantum tunneling in the theory of a complex scalar field with a global $U(1)$ symmetry when the charge density of the initial configuration does not vanish. We discuss the possible final configurations and set up the…
We study the nucleation of crystalline cluster phases in the generalized exponential model with exponent n=4. Due to the finite value of this pair potential for zero separation, at high densities the system forms cluster crystals with…
We explore the stellar structure and radial stability of charged quark stars composed of interacting quark matter (IQM) in three classes of commonly used charge models. We adopt a general parametrization of IQM equation of state that…
Models of neutron stars are considered in the case of a uniform density distribution. An algebraic equation, valid for any equation of state, is obtained. This equation allows one to find the approximate mass of a star of a given density…
Uncertainties from model parameters and model discrepancy from small-scale models impact the accuracy and reliability of predictions of large-scale systems. Inadequate representation of these uncertainties may result in inaccurate and…
The origin of charge inhomogeneity in YBa_{2}Cu_{3}O_{y} is investigated using a new experimental method designed to determine the nuclear quadrupole resonance (NQR) asymmetry parameter eta for very wide NQR lines at different positions on…
Recent advances in classical density functional theory are combined with stochastic process theory and rare event techniques to formulate a theoretical description of nucleation, including crystallization, that can predict nonclassical…
QM/MM hybrid methods employ accurate quantum (QM) models only in regions of interest (defects) and switch to computationally cheaper interatomic potential (MM) models to describe the crystalline bulk. We develop two QM/MM hybrid methods for…
In this talk, I discuss how the changes in the QCD vacuum induced by increasing nuclear matter density affect nuclear properties under normal as well as extreme conditions. The quark condensate which is the order parameter for the mode in…
We review how phase-field models contributed to the understanding of various aspects of crystal nucleation including homogeneous and heterogeneous processes, and their role in microstructure evolution. We recall results obtained both by the…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
Quantitative phase analysis is one of the major applications of X-ray powder diffraction. The essential principle of quantitative phase analysis is that the diffraction intensity of a component phase in a mixture is proportional to its…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
This study applies response theory to investigate electron charge dynamics, with a particular focus on charge separation. We analytically assess the strengths and limitations of linear and quadratic response theories in describing charge…
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of…