Transforming applicability of density functional theory simulations

Project Information

newDFT

Grant agreement ID: 101033630

DOI

10.3030/101033630

Project terminated on 15 November 2022

EC signature date 19 April 2021

Start date 15 October 2021

End date 14 October 2023

Funded under

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Total cost

€ 171 473,28

EU contribution

€ 171 473,28

Coordinated by

CONSIGLIO NAZIONALE DELLE RICERCHE
Italy

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Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (5)

Improving results by improving densities: Density-corrected density functional theory

Author(s): Eunji Sim, Suhwan Song, Stefan Vuckovic, Kieron Burke
Published in: Journal of the American Chemical Society, Issue 144(15), 2022, Page(s) 6625-6639, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.1c11506

Extending density functional theory with near chemical accuracy beyond pure water

Author(s): Suhwan Song, Stefan Vuckovic, Youngsam Kim, Hayoung Yu, Eunji Sim, Kieron Burke
Published in: Nature Communications, Issue in press, 2023, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.48550/arxiv.2207.04169

Density-Corrected DFT Explained: Questions and Answers

Author(s): Suhwan Song , Stefan Vuckovic, Eunji Sim, and Kieron Burke
Published in: Journal of Chemical Theory Computation, Issue 18(2), 2022, Page(s) 817-827, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.1c01045

Quantification of Geometric Errors Made Simple: Application to Main-Group Molecular Structures

Author(s): Stefan Vuckovic
Published in: Journal of Physical Chemistry A, Issue 126(7), 2022, Page(s) 1300 - 1311, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.1c10688

Density functionals based on the mathematical structureof the strong-interaction limit of DFT

Author(s): Stefan Vuckovic, Augusto Gerolin, Timothy J. Daas, Hilke Bahmann, Gero Friesecke, Paola Gori-Giorgi
Published in: WIREs Comput Mol Sci., Issue e1634, 2022, ISSN 1759-0876
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/wcms.1634