DFT-IET method for quantum-classical systems: treatment of solvated quasiparticles

摘要

The density functional theory of excess quantum particles in a classical polar liquid is presented. Starting from the grand partition function, we have developed a microscopic model and derived the free-energy functional of the mixed quantum-classical system in which the quantum particles are treated within the Kohn-Sham formalism, while the solvent via the integral equations theory. The case of our approach concerns with the free-energy functional corresponding to the mean spherical approximation and the extended point dipole model. We have calculated different properties for a, single solvated electron, singlet bipolaron formation and positronium (electron-positron pair), and their variations caused by changes in temperature, density, and polarity of the solvent. The obtained results are in agreement with available experimental data and simulations.