Study of the role of molecular environments on conceptual density-functional theory descriptors using an efficient extension of the frozen-density embedding method

In this project, we propose a framework to describe the chemistry of large systems, consisting of subsystems in molecular environments. Our framework is centered around an efficient extension of the frozen-density embedding scheme. Furthermore, in order accurately describe the chemistry behind the calculations, we aim to inocrporate the descriptive power of conceptual density functional theory into our framework.