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Project
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.
Date:1 Jan 2013 → 31 Dec 2018
Keywords:frozen-density embedding method, conceptual density functional theory, molecular environments
Disciplines:Other chemical sciences, Theoretical and computational chemistry