Long-range-corrected Rung 3.5 density functional approximations

Author:

Janesko Benjamin G.1,Proynov Emil1,Scalmani Giovanni2ORCID,Frisch Michael J.2

Affiliation:

1. Department of Chemistry and Biochemistry, Texas Christian University, Fort Worth, Texas 76110, USA

2. Gaussian, Inc., Wallingford, Connecticut 06492, USA

Funder

NSF | MPS | Division of Materials Research

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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1. Training Machine-Learned Density Functionals on Band Gaps;Journal of Chemical Theory and Computation;2024-08-23

2. Semilocal Meta-GGA Exchange–Correlation Approximation from Adiabatic Connection Formalism: Extent and Limitations;The Journal of Physical Chemistry A;2023-10-09

3. Delocalization error: The greatest outstanding challenge in density‐functional theory;WIREs Computational Molecular Science;2022-07

4. CIDER: An Expressive, Nonlocal Feature Set for Machine Learning Density Functionals with Exact Constraints;Journal of Chemical Theory and Computation;2022-03-02

5. Density Functional Theory for Transition Metal Catalysis;Reference Module in Chemistry, Molecular Sciences and Chemical Engineering;2022

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