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