Explore the words cloud of the High level CDFT project. It provides you a very rough idea of what is the project "High level CDFT" about.
The following table provides information about the project.
Coordinator |
VRIJE UNIVERSITEIT BRUSSEL
Organization address contact info |
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 |
Take a look of project's partnership.
# | ||||
---|---|---|---|---|
1 | VRIJE UNIVERSITEIT BRUSSEL | BE (BRUSSEL) | coordinator | 226˙022.00 |
2 | MCMASTER UNIVERSITY | CA (HAMILTON) | partner | 0.00 |
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.
year | authors and title | journal | last update |
---|---|---|---|
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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The information about "HIGH LEVEL CDFT" are provided by the European Opendata Portal: CORDIS opendata.
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