Research projects

Quantum mechanics of chemical processes: general theory

This research line aims understanding the conditions required to mix Hilbert space description to real space representation of chemical processes. A thorough analysis of molecular quantum mechanics is required. The interplay between full quantum mechanical and semi-classical schemes is to be examined. The principle of linear superposition occupies central stage. Material systems with fixed number of elements (electrons and nuclei) are shown to support the infinity of possible chemical processes. The theory of measurement currently dominating quantum mechanics interpretation, namely von Neumann projection postulate, must be generalized in order to describe processes instead of single events. A correct separation of theory and computing models for electro-nuclear systems is one of the main objectives. Entanglements in Physical Chemistry processes: connections with the quantum measurement theories. Chemical bond: new and complementary perceptions.

Generalized electronic diabatic (GED) theory for quantum computing and modeling

The project focus on Quantum/classical mechanisms for constructing molecular machines, and describing charge transfer processes in quantum dots and/or processes involving nanomaterials. Questions such as how to transform a molecular system into a molecular machine are at the core of our research; which are the quantum mechanical determinants? How do we supplement standard Born-Oppenheimer computations with GED representations? Description of chemical processes under laser conditions is another goal. GED permits modeling such strong field effects and now we have to explore the field with ab initio computer algorithms.