Conference Agenda

Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).

Please note that all times are shown in the time zone of the conference. The current conference time is: 31st Oct 2024, 11:58:36pm CET

 
 
Session Overview
Session
KN-18: Electron density, and its interplay with the energy and properties of molecules and solids
Time:
Wednesday, 18/Aug/2021:
9:00am - 9:50am

Session Chair: Catharine Esterhuysen
Location: Club A

170 1st floor

Julia Contreras-Garcia


Show help for 'Increase or decrease the abstract text size'
Presentations
ID: 1605 / KN-18: 1
Plenary and keynote
Invited lecture to session
Keywords: topology, ELF, NCI, electron density-properties relationships

Electron density, and its interplay with the energy and properties of molecules and solids

Julia Contreras-García

Sorbonne Université-CNRS, Paris, France

Electron density has been a great source of insight in the understanding of bonding and structure. Nonetheless, it lacks a fundamental characteristic: its connection to molecular and solid properties is barely predictive. This is so due to the lack of a direct (known) link between electron density and energetics.

Along this contribution we will try to fill this gap for several relevant cases in crystallography.

One way to approach this gap is to build energy models relying on topology. We have explored using a potential energy surface that includes chemical quantities explicitly, so that properties provided are directly related to the inherent organization of electrons within the regions provided by topological analysis [1]. Coupling this to conceptual DFT, the band gap of solids can be univocally defined [2]. Applied to zinc-blende solids as a model case, trends in band gap can be predicted in terms of bond properties (length, charge, crystalline structure- Figure 1).

Another field where energetic estimates from the electron density are missing is molecular crystals. This kind of approach would reveal extremely useful to predict the stability of different molecular crystal polymorphs or even cocrystals. In order to build this knowledge, we rely on the Non Covalent Interactions (NCI) index, which is able to identify the regions relevant to weak interactions from the electron density alone [3]. Simple approaches for well-known intermolecular energies datasets have allowed us to show that the energy can be predicted from these electron density regions using machine learning approaches in a fast and accurate manner [4]…next step is crystals!

[1] R. F. Borkman, R. G. Parr (1968) J. Chem. Phys. 48, 1116.

[2] J. Contreras-García, C. Cárdenas (2017) J Mol Mod 23, 271.

[3] E. R. Johnson, S. Keinan, P. Mori-Sanchez, J. Contreras-García, A. J. Cohen, and W. Yang, (2010) J. Am. Chem. Soc. 132 , 6498.

[4] F. Peccati, E. Desmedt, J. Contreras-García (2019) Comp. Theo. Chem., 1159, 23.

External Resource:
Video Link


 
Contact and Legal Notice · Contact Address:
Privacy Statement · Conference: IUCr 2021 | August 14 - 22, 2021 | Prague, Czech Republic
Conference Software: ConfTool Pro 2.8.103+TC+CC
© 2001–2024 by Dr. H. Weinreich, Hamburg, Germany