Effective One-Electron Potentials

To better describe extended molecular systems

This Project focuses on finding a unified way to simplify various equations of Quantum Chemistry of extended molecular systems, i.e., molecular aggregates such as interacting chromophores and molecules solvated by water and other solvents. Indeed, one of the important difficulties encountered in Quantum Chemistry of large systems is the need of evaluation of special kind of numbers known as electron repulsion integrals, or in short, ERIs. In a typical calculation, the amount of ERIs can be as high as tens or even hundreds of millions (!) that unfortunately prevents from application of conventional methods when the number of particles in question is too large. In the Project, the complicated expressions involving ERIs shall be greatly simplified to reduce the computational costs as much as possible while introducing no or minor approximations to the original theories. The generalized Effective One-electron Potentials (EOPs), developed in the Project, will be utilized for important fields of Quantum Chemistry.

Duration of the Project: 1^st November 2017 - 31^th October 2019 (2 years)

Funding

This project is funded by National Science Centre, Poland (grant no. 2016/23/P/ST4/01720) within the POLONEZ 3 fellowship.

This project is carried out under POLONEZ programme which has received funding from the European Union’s
Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No.
665778.