Molecular quantum mechanics

The research activity is divided into three fields:

The PATMOS (Perturbed Atoms in Moleculer and Solids) model.

Presently I am working on new conceptual and computational model for describing theelectronic structure of molecules and solids: the PATMOS model. A key element in this approach is the definition of perturbed atoms in a complex. A perturbed atom is at the lowest level of approximation described by an UHF-type wave function. However, the orbitals are not UHF orbitals. They are determined by minimizing a functional derived from generalized valence bond type corrections. The energy is calculated by a bi-variational energy incremental method. By partitioning the interaction terms, the total electronic energy can be written as a sum of additive atomic energies. Hence, the binding energy per atom in a solid can be calculated by considering only the additive energies for the atoms in the unit cell.

Intermolecular interactions.

Intermolecular interactions has been a key area in my research activity. For details see TIM.

Electron correlations.

My main contribution in this field of research is the development of the extended geminal models. For details see TIM.