Accounting for dispersion attraction in large-scale chemical systems: Recent advances in DFT corrections[Облік Дисперсійного Притягання У Великомасштабних Хімічних Системах: Останні Досягнення В Області Коригування Dft]

Dispersion attraction in its versatility can only be compared with gravity. At the same time, methods of the electron structure of the mean field – such as the Hartree-Fock method, semi-local approximations of the electron density functional, or semi-empirical theories based on molecular orbitals – do not take into account the complete electron correlation. As a result, they are not sensitive to the London dispersion interaction. At the same time, taking into account dispersion effects is mandatory for realistic calculations of massive chemical systems or the condensed state of any substance. Today we know from experience that various intramolecular phenomena, including the thermochemical properties of matter, depend significantly on the London dispersion. This report describes the theoretical foundations of a series of recent developments in the field of variance corrections to mean field methods. The emphasis is on methods that can be "regularly" used with sufficient accuracy in large-scale chemical applications. Some historical aspects of the variance correction problem are also discussed here. The economic aspects of applying the GPU to variance-adjusted methods of electronic structure of the average field will also not remain without our attention.