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dc.contributor.authorDabo, Ismailazh_CN
dc.contributor.authorFerretti, Andreazh_CN
dc.contributor.authorPark, Cheol-Hwanzh_CN
dc.contributor.authorPoilvert, Nicolaszh_CN
dc.contributor.authorLi, Yanlizh_CN
dc.contributor.authorCococcioni, Matteozh_CN
dc.contributor.authorMarzari, Nicolazh_CN
dc.contributor.author李艳丽zh_CN
dc.date.accessioned2015-07-22T07:23:37Z
dc.date.available2015-07-22T07:23:37Z
dc.date.issued2013zh_CN
dc.identifier.citationPHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013,15(2):685-695zh_CN
dc.identifier.otherWOS:000311963600036zh_CN
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/91797
dc.descriptionFrench National Research Agency [ANR 12-BS04-0001]; Italian MIUR [FIRB-RBFR08FOAL_001]; NSF EAR [0810272]; NSF CAREER award [DMR 1151738]zh_CN
dc.description.abstractAccurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Nevertheless, predicting the optical properties of organic semiconductors has been plagued by the inaccuracy or computational cost of conventional first-principles calculations. In this work, we demonstrate that orbital-dependent density-functional theory based upon Koopmans' condition [Phys. Rev. B, 2010, 82, 115121] is apt for describing donor and acceptor levels for a wide variety of organic molecules, clusters, and oligomers within a few tenths of an electron-volt relative to experiment, which is comparable to the predictive performance of many-body perturbation theory methods at a fraction of the computational cost.zh_CN
dc.language.isoen_USzh_CN
dc.publisherROYAL SOC CHEMISTRYzh_CN
dc.source.urihttp://dx.doi.org/10.1039/c2cp43491azh_CN
dc.subjectDENSITY-FUNCTIONAL THEORYzh_CN
dc.subjectPOLYCYCLIC AROMATIC-HYDROCARBONSzh_CN
dc.subjectPHOTOELECTRON-SPECTROSCOPYzh_CN
dc.subjectIONIZATION-POTENTIALSzh_CN
dc.subjectELECTRON-AFFINITIESzh_CN
dc.subjectGREENS-FUNCTIONzh_CN
dc.subjectSOLAR-CELLSzh_CN
dc.subjectGAS-PHASEzh_CN
dc.subjectCLUSTERSzh_CN
dc.subjectSYSTEMSzh_CN
dc.titleDonor and acceptor levels of organic photovoltaic compounds from first principleszh_CN
dc.typeArticlezh_CN


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