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High level CDFT SIGNED

Conquering New Frontiers in Conceptual Density Functional Theory: Going Beyond the Single Slater Determinant.

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EC-Contrib. €

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Partnership

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Project "High level CDFT" data sheet

The following table provides information about the project.

Coordinator
VRIJE UNIVERSITEIT BRUSSEL 

Organization address
address: PLEINLAAN 2
city: BRUSSEL
postcode: 1050
website: www.vub.ac.be

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Belgium [BE]
 Project website http://www.chemtools.org
 Total cost 226˙022 €
 EC max contribution 226˙022 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2015
 Funding Scheme MSCA-IF-GF
 Starting year 2016
 Duration (year-month-day) from 2016-12-01   to  2019-11-30

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    VRIJE UNIVERSITEIT BRUSSEL BE (BRUSSEL) coordinator 226˙022.00
2    MCMASTER UNIVERSITY CA (HAMILTON) partner 0.00

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 Project objective

Although it is much newer than orbital-based approaches, conceptual density functional theory (CDFT) has established itself as an important tool for understanding the properties and chemical reactivity of molecules and materials. Until now, CDFT has been mainly applied using single Slater determinant (single-reference) quantum chemistry methods, chiefly Kohn-Sham density functional theory. In contrast to orbital-based interpretive tools, however, this is not an intrinsic limitation of CDFT: the response functions that are used to clarify chemical phenomena in CDFT are equally applicable to accurate multireference methods like traditional complete active space self-consistent field (CASSCF) approaches and new, more efficient, approaches based on the density matrix renormalization group (DMRG) or geminal-product wavefunctions. This research proposal combines recent progress in these two fields: new methods will be developed for computing CDFT’s response functions using accurate multireference wavefunction methods.

This development will allow the well-known and widely-used reactivity descriptors like the Fukui function and the linear response to be applied to systems—like (bi)-radicals, transition metal-, lanthanide-, and actinide-complexes—where traditional orbital-based methods and previous computational approaches to CDFT based on a single Slater determinant are inapplicable. This will provide chemical insights into the reactivity of new classes of molecules. In addition, by using the linear response function to evaluate alchemical changes in molecular decomposition, the inverse design problem (designing molecules with specified properties) will be addressed. This establishes a new research niche at the nexus between modern interpretative tools, the latest developments in quantum chemistry, and emerging areas of chemical application.

 Publications

year authors and title journal last update
List of publications.
2018 Paul Geerlings, Stijn Fias, Thijs Stuyver, Paul Ayers, Robert Balawender and Frank De Proft
New Insights and Horizons from the Linear Response Function in Conceptual DFT.
published pages: , ISSN: , DOI: 10.5772/intechopen.80280
Density Functional Theory 2019-04-25
2018 Paul GEERLINGS, Frank DE PROFT, Stijn FIAS
Analogies between Density Functional Theory Response Kernels and Derivatives of Thermodynamic State Functions.
published pages: 699-707, ISSN: 1000-6818, DOI: 10.3866/pku.whxb201711221
Acta Physico-Chimica Sinica Vol. 34 2019-04-25
2018 Stijn Fias, K. Y. Samuel Chang, O. Anatole von Lilienfeld
Alchemical Normal Modes Unify Chemical Space
published pages: 30-39, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.8b02805
The Journal of Physical Chemistry Letters 10/1 2019-04-25

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