An improved error bound for a finite element approximation of a model for phase separation of a multi-component alloy

Using the approach of Rulla (1996 SIAM J. Numer. Anal. 33, 68-87)for analysing the time discretization error and assuming moreregularity on the initial data, we improve on the error boundderived by Barrett and Blowey (1996 IMA J. Numer. Anal. 16,257-287) for a fully practical piecewise linear finite elementapproximation with a backward Euler time discretization of amodel for phase separation of a multi-component alloy.     

Classical and quantum kinetic equations with exact conservation laws

Stationary and dynamic properties of reduced density matrices can be determined from formal or approximate closures of an infinite hierarchy of equations. The local macroscopic conservation laws place weak but important constraints on the reduced density matrices which should be respected by any closure. For pairwise additive forces conditions on the closure of the one- and two-particle equations are obtained that preserve the exact functional dependence of the conserved densities and their fluxes on the reduced density matrices. To illustrate the nature of these conditions, a closure approximation suitable for a quantum gas is given, yielding an extension of the time-dependent Hartree-Fock equations for the dynamics of a nuclear fluid to include collisions.     

Non-linear Burnett order thermal stress coefficient

The formal theory of non-equilibrium statistical is used to obtain the irreversible Burnett order thermal stresses, and time correlation function expressions for both linear and nonlinear transport coefficients are identified. Evaluation of these expressions in the Boltzmann limit shows agreement with the Chapman-Enskog solution of kinetic theory.     

Classical Representation of a Quantum System at Equilibrium

A quantum system at equilibrium is represented by a corresponding classical system, chosen to reproduce the thermodynamic and structural properties. The objective is to develop a means for exploiting strong coupling classical methods (e.g., MD, integral equations, DFT) to describe quantum systems. The classical system has an effective temperature, local chemical potential, and pair interaction that are defined by requiring equivalence of the grand potential and its functional derivatives with respect to the external and pair potentials for the classical and quantum systems. Practical inversion of this mapping for the classical properties is effected via the hypernetted chain approximation, leading to representations as functionals of the quantum pair correlation function. As an illustration, the parameters of the classical system are determined approximately such that ideal gas and weak coupling RPA limits are preserved (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)