Design of non-empirical isotropic potential based on intermolecular perturbation theory

Accurate isotropic intermolecular potentials are strongly required for the molecular simulation. Historically, such potentials have been designed to reproduce the experimental data, such as density and heat capacity. Although such an empirical approaches provide reliable force fields, systematically improving these force fields is difficult. In this study, by employing the intermolecular perturbation theory, we designed a non-empirical isotropic (NEIT) potential. The NEIT potential correctly reproduced the interaction energies obtained using symmetry adapted perturbation theory. We applied the NEIT potential to the Monte Carlo simulation and obtained reasonable solvation structures of acetonitrile solution.