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

Project Information

High level CDFT

Grant agreement ID: 706415

DOI

10.3030/706415

Project closed

EC signature date 3 March 2016

Start date 1 December 2016

End date 30 November 2019

Funded under

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Total cost

€ 226 022,40

EU contribution

€ 226 022,40

Coordinated by

VRIJE UNIVERSITEIT BRUSSEL
Belgium

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Publications

Book chapters (1)

New Insights and Horizons from the Linear Response Function in Conceptual DFT.

Author(s): Paul Geerlings, Stijn Fias, Thijs Stuyver, Paul Ayers, Robert Balawender and Frank De Proft
Published in: Density Functional Theory, 2018
Publisher: IntechOpen
DOI: 10.5772/intechopen.80280

Peer reviewed articles (2)

Analogies between Density Functional Theory Response Kernels and Derivatives of Thermodynamic State Functions.

Author(s): Paul GEERLINGS, Frank DE PROFT, Stijn FIAS
Published in: Acta Physico-Chimica Sinica, Issue Vol. 34, 2018, Page(s) 699-707, ISSN 1000-6818
Publisher: Beijing University Press
DOI: 10.3866/pku.whxb201711221

Alchemical Normal Modes Unify Chemical Space

Author(s): Stijn Fias, K. Y. Samuel Chang, O. Anatole von Lilienfeld
Published in: The Journal of Physical Chemistry Letters, Issue 10/1, 2018, Page(s) 30-39, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.8b02805