Accuracy of Hybrid Functionals with Non-Self-Consistent Kohn-Sham Orbitals for Predicting the Properties of Semiconductors.

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作者： Jonathan M,Skelton ^[1] ; David S D,Gunn ^[2] ; Sebastian,Metz ^[3] ; Stephen C,Parker ^[3]

作者单位： Department of Chemistry, University of Manchester, Oxford Road, Manchester M13 9PL, United Kingdom. ^[1] Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom. ^[2] STFC Daresbury Laboratory, Keckwick Ln., Daresbury, Warrington WA4 4AD, United Kingdom. ^[3] Fraunhofer Institute for Solar Energy Systems ISE, Heidenhofstraße 2, 79110 Freiburg, Germany. ^[4]

DOI 10.1021/acs.jctc.9b01218

PMID 32369352

发布时间 2020-06-09

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Journal of chemical theory and computation

2020年16卷6期

3543-3557页

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Accuracy of Hybrid Functionals with Non-Self-Consistent Kohn-Sham Orbitals for Predicting the Properties of Semiconductors.

Journal of chemical theory and computation

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Accuracy of Hybrid Functionals with Non-Self-Consistent Kohn-Sham Orbitals for Predicting the Properties of Semiconductors.

Journal of chemical theory and computation

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Journal of chemical theory and computation

相关期刊

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