The main directions in development of theoretical chemistry 1200-SZD-GCHT

The lecture is intended for students of the Doctoral School of Exact and Natural Sciences in the field of chemistry.
The course begins with a review of the key aspects of quantum chemistry. The theoretical foundations will be revisited, including the Hartree-Fock theory and the Born-Oppenheimer approximation, which form the basis for concepts such as electron energy, molecular orbitals, electron configurations, potential energy hypersurface, and nuclear motion energy. In the subsequent part of the course, students will learn about modern methods of electronic structure that account for electron correlation (including coupled cluster theory, Møller-Plesset theory, and methods of explicit electron correlation). Issues related to the computational scaling of these methods for large systems (local electron correlation theory) and density functional theory (DFT) will also be discussed. Another topic covered in the course is the calculation of molecular properties beyond total energy, as well as methods for describing electronically excited states. A dedicated lecture will be devoted to intermolecular interactions and symmetry-adapted perturbation theory (SAPT). The program also includes modern methods for predicting crystal structures and the properties of periodic systems. The lecture covers methods for parametrizing potential energy surfaces using machine learning, utilizing reference energy and force datasets from electronic structure calculations. Classical methods of molecular modeling applied to very large systems (up to 106 atoms) will be presented. Finally, methods for training and using applying machine models, including large language models, to molecular design will be discussed, along with selected aspects of using machine learning for protein design. All lectures will include examples illustrating applications to real chemical problems.