Relativistic and electron correlation effects play a important role in the electronic structure of molecules containing heavy elements (main group elements, transition metals, lanthanide and actinide complexes). It is therefore mandatory to account for them in quantum mechanical methods used in theoretical chemistry, when investigating for instance the properties of heavy atoms and molecules in...

We review the empirical pseudopotential method and its recent applications to the III–V nitride alloys GaAsN, GaPN, GaInAsN and GaAsPN. We discuss how studies using this method have provided an explanation for many experimentally observed anomalous nitride phenomena, including sharp photoluminescence lines in dilute alloys, high effective masses, Stoke’s shift between emission and absorption in...

The physical behavior of a class of mesoscopic models for multiphase flows is analyzed in details near interfaces. In particular, an extended pseudopotential method is developed, which permits to tune the equation of state and surface tension independently of each other. The spurious velocity contributions of this extended model are shown to vanish in the limit of high grid refinement and/or hi...

A new description of Endochronic and Mróz model is discussed. It is based on the definition of a suitable pseudo-potential and the use of generalized normality assumption. The key-point of this formulation is the dependence of the pseudopotentials on state variables.

A new description of Endochronic and Mróz model is discussed. It is based on the definition of a suitable pseudo-potential and the use of generalized normality assumption. The key-point of this formulation is the dependence of the pseudopotentials on state variables.

To model biochemical systems in which both noise in the chemical reaction process and spatial movement of molecules is important, both the reaction-diffusion master equation (RDME) and Smoluchowski diffusion-limited reaction (SDLR) partial differential equation (PDE) models have been used. In previous work we showed that the solution to the RDME may be interpreted as an asymptotic approximation...

A new electron-methanol molecule pseudopotential is developed and tested in the present paper. The formal development of the potential is based on quantum mechanical calculations on the electron-methanol molecule model in the static exchange approximation. The computational model includes a steep confining potential that keeps the otherwise unbound excess electron in the vicinity of the methano...