TY - JOUR
AB - 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
of 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.
AU - Friesecke, Gero
AU - Kniely, Michael
ID - 6762
IS - 3
JF - Multiscale Modeling and Simulation
SN - 15403459
TI - New optimal control problems in density functional theory motivated by photovoltaics
VL - 17
ER -