METHODS FOR A MULTI-SCALE DESCRIPTION OF THE ELECTRONIC STRUCTURE OF MOLECULAR SYSTEMS AND MATERIALS AND RELATED APPLICATIONS

摘要

A method for simulating a molecular system involving partitioning the system into a plurality of subsystems at the level of one-particle basis functions and applying different mean-field levels of accuracy to the subsystems is described. One or more subsystems are treated with more computationally costly mean-field methods than the other subsystems in the molecular system.