Non-Gaussian tails in the probability distribution function of heat exchanged during isothermal stretching of aluminum and gold nanowires.

The heat exchanged upon isothermal (0.5-200 K) stretching of aluminum and gold nanowires has been calculated by means of molecular dynamics. Atoms at fixed positions with velocities randomly distributed according to Maxwell distribution were taken as initial conditions.

Correlation energy functionals dependent on an effective number of electrons: charged species and equilibrium geometries.

Recently proposed spin-dependent and spin-independent correlation energy functionals [Perez-Jimenez et al., J. Chem.