Laboratory of Quantum Chemistry

Modeling of systems with missing long-range order is of great interest both for studies of processes in the liquid phase (for example, in establishing the mechanisms of catalytic processes and directional design of catalytic systems) and from the point of view of developing hybrid materials (for example, cryoprotectors, liquid crystals, molecular magnets). Within the framework of this direction, non-empirical calculations of properties for a wide range of complex chemical objects are carried out in the laboratory on the basis of the cluster approximation, including those requiring explicit consideration of solvation effects or correct consideration of the specifics of the electronic structure of heavy metals.

Modeling of materials in the vast majority of cases requires taking into account the effects of near and far order effects. One of the most correct approximations in this case is the nonempirical calculation of electronic energy and its derivatives in periodic potentials. Within the framework of this direction, the laboratory conducts systematic studies of periodic systems with different forward and reverse lattice topologies, modeling various functional materials - ferroelectrics, topological insulators, photo- and magnetically active materials, high-energy materials.

The study of any real macroscopic systems requires taking into account inhomogeneities arising from phase boundaries, external forces or disequilibrium of ongoing processes. The existing methods of analysis of inhomogeneities are usually carried out in a quasi-static approximation and contradict experimental data in the size range less than 100 nm. To solve this problem, the laboratory has developed new model-free methods of nonequilibrium thermodynamics, which make it possible to increase calculations of the state functions of inhomogeneous systems by orders of magnitude.