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