[{"publisher":"SIAM","quality_controlled":"1","page":"926-947","department":[{"_id":"JuFi"}],"date_created":"2019-08-04T21:59:21Z","article_processing_charge":"No","publication_status":"published","intvolume":"        17","title":"New optimal control problems in density functional theory motivated by photovoltaics","scopus_import":"1","_id":"6762","issue":"3","author":[{"last_name":"Friesecke","first_name":"Gero","full_name":"Friesecke, Gero"},{"id":"2CA2C08C-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0001-5645-4333","full_name":"Kniely, Michael","first_name":"Michael","last_name":"Kniely"}],"volume":17,"day":"16","doi":"10.1137/18M1207272","arxiv":1,"abstract":[{"lang":"eng","text":"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."}],"year":"2019","citation":{"ama":"Friesecke G, Kniely M. New optimal control problems in density functional theory motivated by photovoltaics. <i>Multiscale Modeling and Simulation</i>. 2019;17(3):926-947. doi:<a href=\"https://doi.org/10.1137/18M1207272\">10.1137/18M1207272</a>","apa":"Friesecke, G., &#38; Kniely, M. (2019). New optimal control problems in density functional theory motivated by photovoltaics. <i>Multiscale Modeling and Simulation</i>. SIAM. <a href=\"https://doi.org/10.1137/18M1207272\">https://doi.org/10.1137/18M1207272</a>","ieee":"G. Friesecke and M. Kniely, “New optimal control problems in density functional theory motivated by photovoltaics,” <i>Multiscale Modeling and Simulation</i>, vol. 17, no. 3. SIAM, pp. 926–947, 2019.","chicago":"Friesecke, Gero, and Michael Kniely. “New Optimal Control Problems in Density Functional Theory Motivated by Photovoltaics.” <i>Multiscale Modeling and Simulation</i>. SIAM, 2019. <a href=\"https://doi.org/10.1137/18M1207272\">https://doi.org/10.1137/18M1207272</a>.","mla":"Friesecke, Gero, and Michael Kniely. “New Optimal Control Problems in Density Functional Theory Motivated by Photovoltaics.” <i>Multiscale Modeling and Simulation</i>, vol. 17, no. 3, SIAM, 2019, pp. 926–47, doi:<a href=\"https://doi.org/10.1137/18M1207272\">10.1137/18M1207272</a>.","short":"G. Friesecke, M. Kniely, Multiscale Modeling and Simulation 17 (2019) 926–947.","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."},"date_updated":"2023-09-05T15:05:45Z","external_id":{"isi":["000487931800002"],"arxiv":["1808.04200"]},"isi":1,"language":[{"iso":"eng"}],"oa_version":"Preprint","month":"07","publication":"Multiscale Modeling and Simulation","main_file_link":[{"open_access":"1","url":"https://arxiv.org/abs/1808.04200"}],"status":"public","user_id":"c635000d-4b10-11ee-a964-aac5a93f6ac1","publication_identifier":{"eissn":["15403467"],"issn":["15403459"]},"oa":1,"type":"journal_article","date_published":"2019-07-16T00:00:00Z"}]