DELFI: a computer oracle for recommending density functionals for excited states calculations-Reference-Cited by-同舟云学术

DELFI: a computer oracle for recommending density functionals for excited states calculations

Published:2024 Issue:12 Volume:15 Page:4489-4503
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Avagliano Davide¹²^ORCID,Skreta Marta²³,Arellano-Rubach Sebastian⁴,Aspuru-Guzik Alán¹²³⁵⁶^ORCID

Affiliation:

1. Department of Chemistry, University of Toronto, 80 St. George Street, Toronto, ON M5S 3H6, Canada

2. Department of Computer Science, University of Toronto, 40 St. George Street, Toronto, ON M5S 2E4, Canada

3. Vector Institute for Artificial Intelligence, 661 University Ave. Suite 710, ON M5G 1M1, Toronto, Canada

4. University of Toronto Schools, 371 Bloor St W, Toronto, ON M5S 2R7, Canada

5. Department of Materials Science & Engineering, University of Toronto, 184 College St, Toronto, M5S 3E4, Canada

6. Department of Chemical Engineering & Applied Chemistry, University of Toronto, 200 College St, ON M5S 3E5, Toronto, Canada

Abstract

DELFI is a computer oracle developed to recommend the exchange-correlation functional to be used for a given molecule to calculate its excited states with time-dependent density functional theory (TD-DFT).

Funder

Canada Foundation for Innovation

Government of Ontario

University of Toronto

Canada First Research Excellence Fund

Ontario Research Foundation

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/SC/D3SC06440A

Reference97 articles.

1. Inhomogeneous Electron Gas

2. Density-Functional Theory for Time-Dependent Systems

3. Challenges for Density Functional Theory

4. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

5. Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

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