Nonlocal machine-learned exchange functional for molecules and solids
Author:
Affiliation:
1. Harvard John A. Paulson School of Engineering and Applied Sciences
2. Robert Bosch LLC Research and Technology Center
Funder
National Defense Science and Engineering Graduate
Camille and Henry Dreyfus Foundation
Publisher
American Physical Society (APS)
Link
http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.110.075130/fulltext
Reference130 articles.
1. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
2. Self-Consistent Equations Including Exchange and Correlation Effects
3. A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
4. Density Functional Theory for Battery Materials
5. Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
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1. Nonlocal machine-learned exchange functional for molecules and solids;Physical Review B;2024-08-15
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