Core software developed and used by the group. It has several components:
coarse-graining, evaluation of rates for charge and energy transfer, and
kinetic Monte Carlo algorithm to solve the master equation.
For those who are interested in technical details, an overview can be found here:
Systematic coarse-graining: J. Chem. Theory Comput., 2009, 5, p. 3211
Charge and energy transport: J. Chem. Theory Comput., 2011, 7, p. 3335
Long-range Coulomb interactions: J. Chem. Theory Comput., 2016, 12, p. 4516
Machine-learning: J. Chem. Theory Comput., 2020, 16, p. 3194
Collaborators: Wolfgang Bruetting, Markus Scheele, Mukunda Mandal
Funding: DFG, SPP 2196, 1.1.2020-31.12.2022
Funding: MERCK Darmstadt, 1.7.2020-30.8.2022
Collaborators: Dieter Neher, Safa Shoaee, Christoph Brabec, Wenlan Liu
DFG, project 460766640, 1.1.2021-31.12.2022
Collaborators: Frederic Laquai, Derya Baran, Wenlan Liu
Funding: GRC project KAUST 1.4.2019-31.3.2022
Collaborators: Tristan Bereau, Rene Scheid, Christoph Scherer
Funding: TRR146 [2019-2022]
Funding: GRC project KAUST [2019-2021]
Collaborators: Christian Lennartz (BASF), Falk May (Merck),
Pascal Kordt,
Anton Melnyk
Funding: H20/20 project MOSTOPHOS [2015-2018]
Collaborators: Christian Lennartz (BASF), Falk May (Merck),
Robert Lobrincic, Paul Heimel (Innovation Lab),
Pascal Kord,
Leanne Paterson
Funding: BMBF project InterPhase [2015-2019]
Collaborators: Christian Lennartz (BASF),
Falk May,
Pascal Kordt
Funding: BMBF project MESOMERIE [2009-2015]
Collaborators: Chris Elschner, Moritz Riede, Karl Leo (IAPP Dresden),
Roland Fitzner, Peter Baeuerle (Uni Ulm)
Klaus Meerholz, Dirk Hertel (Uni Koeln),
Carl Poelking
Funding: BMBF project MEDOS [2012-2015]
Collaborators: Frederic Laquai (MPIP),
Dieter Neher (Uni Potsdam),
Carsten Deibel (Uni Wuerzburg),
Bjoern Baumeier,
Manuel Schrader
Funding: SPP 1355: Elementary Processes of Organic Photovoltaics [2012-2016]