Code
3G051913
Duration
01 January 2013 → 31 December 2018
Funding
Research Foundation - Flanders (FWO)
Promotor
Research disciplines
-
Natural sciences
- Theoretical and computational chemistry
- Other chemical sciences
Keywords
frozen-density embedding method
conceptual density functional theory
molecular environments
Project description
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.