[{"creator":{"id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","login":"dernst"},"department":[{"tree":[{"_id":"ResearchGroups"},{"_id":"IST"}],"_id":"JuFi"}],"publication_status":"published","author":[{"first_name":"Gero","last_name":"Friesecke"},{"id":"2CA2C08C-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0001-5645-4333","first_name":"Michael","last_name":"Kniely"}],"volume":17,"date_updated":"2023-09-05T15:05:45Z","dini_type":"doc-type:article","date_created":"2019-08-04T21:59:21Z","publication_identifier":{"issn":[],"eissn":[]},"month":"07","main_file_link":[{"open_access":"1","url":"https://arxiv.org/abs/1808.04200"}],"oa":1,"external_id":{"arxiv":[],"isi":[]},"quality_controlled":"1","isi":1,"language":[{}],"type":"journal_article","issue":"3","abstract":[{"lang":"eng"}],"user_id":"c635000d-4b10-11ee-a964-aac5a93f6ac1","_id":"6762","intvolume":" 17","status":"public","oa_version":"Preprint","dc":{"identifier":["https://research-explorer.ista.ac.at/record/6762"],"type":["info:eu-repo/semantics/article","doc-type:article","text","http://purl.org/coar/resource_type/c_6501"],"description":["We present and study novel optimal control problems motivated by the search for photovoltaic materials with high power-conversion efficiency. The material must perform the first step: convert light (photons) into electronic excitations. We formulate various desirable properties of the excitations as mathematical control goals at the Kohn-Sham-DFT level\r\nof theory, with the control being given by the nuclear charge distribution. We prove that nuclear distributions exist which give rise to optimal HOMO-LUMO excitations, and present illustrative numerical simulations for 1D finite nanocrystals. We observe pronounced goal-dependent features such as large electron-hole separation, and a hierarchy of length scales: internal HOMO and LUMO wavelengths < atomic spacings < (irregular) fluctuations of the doping profiles < system size."],"creator":["Friesecke, Gero","Kniely, Michael"],"source":["Friesecke G, Kniely M. New optimal control problems in density functional theory motivated by photovoltaics. Multiscale Modeling and Simulation. 2019;17(3):926-947. doi:10.1137/18M1207272"],"rights":["info:eu-repo/semantics/openAccess"],"title":["New optimal control problems in density functional theory motivated by photovoltaics"],"relation":["info:eu-repo/semantics/altIdentifier/doi/10.1137/18M1207272","info:eu-repo/semantics/altIdentifier/issn/15403459","info:eu-repo/semantics/altIdentifier/issn/15403467","info:eu-repo/semantics/altIdentifier/wos/000487931800002","info:eu-repo/semantics/altIdentifier/arxiv/1808.04200"],"publisher":["SIAM"],"date":["2019"],"language":["eng"]},"scopus_import":"1","uri_base":"https://research-explorer.ista.ac.at","article_processing_charge":"No","day":"16","citation":{"ista":"Friesecke G, Kniely M. 2019. New optimal control problems in density functional theory motivated by photovoltaics. Multiscale Modeling and Simulation. 17(3), 926–947.","ieee":"G. Friesecke and M. Kniely, “New optimal control problems in density functional theory motivated by photovoltaics,” Multiscale Modeling and Simulation, vol. 17, no. 3. SIAM, pp. 926–947, 2019.","apa":"Friesecke, G., & Kniely, M. (2019). New optimal control problems in density functional theory motivated by photovoltaics. Multiscale Modeling and Simulation. SIAM. https://doi.org/10.1137/18M1207272","chicago":"Friesecke, Gero, and Michael Kniely. “New Optimal Control Problems in Density Functional Theory Motivated by Photovoltaics.” Multiscale Modeling and Simulation. SIAM, 2019. https://doi.org/10.1137/18M1207272.","mla":"Friesecke, Gero, and Michael Kniely. “New Optimal Control Problems in Density Functional Theory Motivated by Photovoltaics.” Multiscale Modeling and Simulation, vol. 17, no. 3, SIAM, 2019, pp. 926–47, doi:10.1137/18M1207272.","short":"G. Friesecke, M. Kniely, Multiscale Modeling and Simulation 17 (2019) 926–947."},"publication":"Multiscale Modeling and Simulation","page":"926-947","date_published":"2019-07-16T00:00:00Z"}]