QuantumPatch Excitonic Preprocessing

WaNo

The Excitonic Preprocessing WaNo is used to compute microscopic input for TTA, TPQ rates as well as Fluorescent and Phosphorescent properties for Lightforge. Most options in this WaNo are identical but slimmed down in comparison to the QuantumPatch WaNo.

| General Tab | Engines Tab | Shells Tab |

Input files and parameters

General

All excitonic preprocessing steps run independently and can be enabled using the "enabled" triggers in each section. For a full-stack KMC simulation, all boxes should be checked.

Import your morphology in the General Settings->Morphology field and seperately enable each analysis: Fluorescent, Phosphorescent, TTA and TPQ. Unless you have specific requirements leave all other options at their default. Note especially that only the Dalton engine is able to compute the quadratic response including spin-orbit coupling required for Phosphorescence. The specification of roots should also not be changed unless it is explicitly required to reach convergence. In the TPQ field, you can specify if TPQ rate input should be computed for quenching between Triplets and anions, Triplets with cations, or both.

Engines

Setup the engine settings here. In a default computation, only Turbomole and Dalton have to be configured. Especially consider Functional and Basis for the Turbomole calculations. You can find a description of QM engines here.

Due to the increased computational time of the excited states calculation, consider to increase the number of threads of Dalton and its memory. Note that Dalton only works for up to 16 threads. As QuantumPatch (on which the Excitonic Preprocessor is based) requires 1 master thread on the first node, the required number of CPUs per Node (in the Resources Tab in SimStack) needs to be higher than the threads assigned in the Engines tab.

Shells

In the shells tab you can define which molecules the excited state calculations will be conducted upon. For a pristine morphology you can simply use the "Number of Molecules" option here to specify on how many molecules the excitated state computations should be conducted. To compute excited states for all types in a mixed morphology you need to set the molecule ids by choosing the "list of Molecule IDs" option in the dropdown and specifying the Molecule IDs in the text field, e.g. "molstate.0: 101;205;707-720" to compute excitonic properties on molecules with IDs 101, 205 and all molecules with the IDs ranging from 707 to 720. Please note that the IDs start counting at index 0.