Research Explorer

Project

Study of the role of molecular environments on conceptual density-functional theory descriptors using an efficient extension of the frozen-density embedding method
Code
3G051913
Duration
01 January 2013 → 31 December 2018
Funding
Research Foundation - Flanders (FWO)
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.