A semiclassical model is developed to describe plasmon-electron coupling and electronic damping of surface plasmons. It is compared with the ab initio linear response calculations for metallic thin films in the jellium approximation and for a realistic crystalline Mg(0001) surface. The semiclassical model is able to reproduce the quantum oscillations of plasmon linewidth, which was obtained in ...

We present pair potentials for fluorinated methanes and their dimers with CO(2) based on ab initio potential energy surfaces. These potentials reproduce the experimental second virial coefficients of the pure fluorinated methanes and their mixtures with CO(2) without adjustment. Ab initio calculations on trimers are used to model the effects of nonadditive dispersion and induction. Simulations ...

We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body density matrices and energies of the ground and excited states, and thus we refer to the method as ab initio density matrix based downfolding. For benzene (a ...