Dynamical properties of liquid Al near melting. An orbital-free molecular dynamics study

The static and dynamic structure of liquid Al is studied using the orbital free ab-initio molecular dynamics method. Two thermodynamic states along the coexistence line are considered, namely T = 943 K and 1323 K for which X-ray and neutron scattering data are available. A new kinetic energy functional, which fulfills a number of physically relevant conditions is employed, along with a local first principles pseudopotential. In addition to a comparison with experiment, we also compare our ab-initio results with those obtained from conventional molecular dynamics simulations using effective interionic pair potentials derived from second order pseudopotential perturbation theory.Comment: 15 pages, 12 figures, 2 tables, submitted to PR

Excitations in doped quantum dot induced by randomly fluctuating magnetic field: influence of impurity

We explore the excitation profile of a repulsive impurity doped quantum dot under randomly fluctuating magnetic field. We have considered Gaussian impurity centers. The investigation reveals the roles subtly played by the dopant coordinate, dopant strength, and the region of influence of the dopant to modulate the excitation pattern. The rate of transition to the excited states has been invoked to analyze the roles played by the above impurity parameters in influencing the excitation process. Quantum phase space plots are often exploited to support the findings. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2011