Structure and Electronic Properties of Liquids and Complex Molecular Systems in Solution: Coupling Many-Body Energy Decomposition Schemes to Born-Oppenheimer Molecular Dynamics

Abstract

A discussion on the structure, dynamics and electronic properties of liquids and complex molecular systems in solution is presented. Special emphasis is placed on the sequential coupling of electronic structure calculations to Monte Carlo and Molecular dynamics sampling procedures. A promising approach to investigate the electronic absorption spectra of liquids and molecular solutions relying on a many-body energy decomposition scheme is presented and some applications to hydrogen bonding liquids are discussed. The possibility to parametrize classical force fields by using information generated by first principles molecular dynamics is investigated and preliminary results for the structure of chlorophyll-c2 in liquid methanol relying on this approach are reported.