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Reproducibility of Hybrid Density Functional Calculations for Equation-of-State Properties and Band Gaps.
J Phys Chem A. 2022 Sep 8;126(35):5924-5931. doi: 10.1021/acs.jpca.2c05170. Epub 2022 Aug 29.
J Phys Chem A. 2022.
PMID: 36036969
Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals.
Lin P, Ren X, He L.
Lin P, et al.
J Chem Theory Comput. 2021 Jan 12;17(1):222-239. doi: 10.1021/acs.jctc.0c00960. Epub 2020 Dec 13.
J Chem Theory Comput. 2021.
PMID: 33307678
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Accuracy of Localized Resolution of the Identity in Periodic Hybrid Functional Calculations with Numerical Atomic Orbitals.
Lin P, Ren X, He L.
Lin P, et al.
J Phys Chem Lett. 2020 Apr 16;11(8):3082-3088. doi: 10.1021/acs.jpclett.0c00481. Epub 2020 Apr 6.
J Phys Chem Lett. 2020.
PMID: 32223245
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