Nonempirical hybrid functionals for band gaps and polaronic distortions in solids-Reference-Cited by-同舟云学术

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Nonempirical hybrid functionals for band gaps and polaronic distortions in solids

Published:2018-03-26 Issue:12 Volume:97 Page:
ISSN:2469-9950
Container-title:Physical Review B
language:en
Short-container-title:Phys. Rev. B

Author:

Miceli Giacomo,Chen Wei,Reshetnyak Igor,Pasquarello Alfredo

Funder

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

École Polytechnique Fédérale de Lausanne

Publisher

American Physical Society (APS)

Link

http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.97.121112/fulltext

Reference66 articles.

1. Density-Functional Theory of the Energy Gap

2. Self-interaction correction to density-functional approximations for many-electron systems

3. Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

4. Many-electron self-interaction error in approximate density functionals

5. Theoretical description of hole localization in a quartz Al center: The importance of exact electron exchange

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

2. Nonempirical Prediction of the Length-Dependent Ionization Potential in Molecular Chains;Journal of Chemical Theory and Computation;2024-08-13

3. Koopmans-tuned Heyd-Scuseria-Ernzerhof hybrid functional calculations of acceptors in GaN;Physical Review B;2024-07-15

4. Assessing the SCAN functional for deep defects and small polarons in wide band gap semiconductors and insulators;Physical Review B;2024-06-03

5. Electron Localization and Mobility in Monolayer Fullerene Networks;Nano Letters;2024-05-20

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