Related papers: Thermal vacancies in close-packing solids
Based on a parametric point-wise decomposition, a kind of isospectral deformation, of the exact one-particle probability density of an externally confined, analytically solvable interacting two-particle model system we introduce the…
Simulating long-term mass diffusion kinetics with atomic precision is important to predict chemical and mechanical properties of alloys over time scales of engineering interest in applications, including (but not limited to) alloy heat…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
Certain models with purely repulsive pair interactions can form cluster crystals with multiply-occupied lattice sites. Simulating these models' equilibrium properties is, however, quite challenging. Here, we develop an expanded…
We show that long-distance steady-state quantum correlations (entanglement) between pairs of cavity-atom systems in an array of lossy and driven coupled resonators can be established and controlled. The maximal of entanglement for any pair…
We present a closest separable state to cluster states. We start by considering linear cluster chains and extend our method to cluster states that can be used as a universal resource in quantum computation. We reproduce known results for…
We suggest a generalisation of the expression of the nonequilibrium density matrix obtained by Hershfield's method for the cases where both heat and charge steady state currents are present in a quantum open system. The finite-size quantum…
We investigate the interplay of particle number, N, and structural properties of selected clusters with N=12 up to N=562 by employing Gupta potentials parameterized for Aluminum and extensive Monte-Carlo simulations. Our analysis focuses on…
The half filled Hubbard model is studied in the pair approximation of the Cluster Variation Method. The use of the $SO(4)$ symmetry of the model makes possible to give a complete analytical characterization of the ground state, by means of…
Precise parameter estimation plays a central role in science and technology. The statistical error in estimation can be decreased by repeating measurement, leading to that the resultant uncertainty of the estimated parameter is proportional…
A novel computational treatment of dense, stiff, coupled reaction rate equations is introduced to study the nucleation, growth, and possible coalescence of cavities during neutron irradiation of metals. Radiation damage is modeled by the…
We consider a planar Coulomb gas in which the external potential is generated by a smeared uniform background of opposite-sign charge on a disc. This model can be seen as a two-dimensional Wigner jellium, not necessarily charge neutral, and…
We present closed analytical expressions for the particle and kinetic energy spatial densities at finite temperatures for a system of noninteracting fermions (bosons) trapped in a d-dimensional harmonic oscillator potential. For d=2 and 3,…
The isothermal compression of a dilute nucleonic gas invoking cluster degrees of freedom is studied in an equilibrium statistical model; this clusterized system is found to be more stable than the pure nucleonic system. The equation of…
The thermal and phase properties of a multifragmentation model which uses clusters as degrees of freedom, are explored as a function of isospin. A good qualitative agreement is found with the phase diagram of asymmetric nuclear matter as…
The isothermal compressibility of a general crystal is analyzed within classical density functional theory. Our approach can be used for homogeneous and unstrained crystals containing an arbitrarily high density of local defects. We start…
We assess the Tognetti-Cortona-Adamo (TCA) generalized gradient approximation correlation functional [J. Chem. Phys. 128:034101 (2008)] for a variety of electronic systems. We find that, even if the TCA functional is not exact for the…
Jamming is a geometric phase transition occurring in dense particle systems in the absence of temperature. We use computer simulations to analyse the effect of thermal fluctuations on several signatures of the transition. We show that…
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…
We study the dependence of the pair-correlation function, $g(r)$, and particle mobility on packing fraction in a dense three-dimensional packing of soft colloids made of poly N-isopropyl acrylamide (pNIPAM), a thermo-sensitive gel. We find…