1/13

A Quantum Dynamics Study on the Hyperfluorescence Mechanism

dataset
posted on 11.09.2020 by Yvelin Giret, Julien Eng, Thomas Pope, Thomas Penfold
Calculation outputs related to the papers;
A Quantum Dynamics Study on the Hyperfluorescence Mechanism

README::

This dataset contains the following calculation outputs.

-----------------------------
Calculation on TBPe:
-----------------------------

Electronic Structure (#State refers to the electronic state of TBPe)
-----------------------------
Geometry optimisation outputs of TBPE:............OPTIMISATION_#State.out
Optimised geometries of TBPe:.....................GEOMETRY_#State.xyz
Ground state frequencies output of TBPe:..........FREQUENCIES_S0.out
Electronic structure calculation of TBPe:.........ELECTRONIC_STRUCTURE_#State.out
Gradient calculation output of TBPe:..............GRADIENT_#State.out

Coupling calculations: (#Distance corresponds to the intermolecular distance/sqrt(3) )
-----------------------------
Electronic structure + FED couplings along the intermolecular distance:
At the Au-Cz Co-planar geometry for Singlets:.....COUPLING-COPLANAR-R#Distance-SINGLETS.out
At the Au-Cz Co-planar geometry for Triplets:.....COUPLING-COPLANAR-R#Distance-TRIPLETS.out
At the Au-Cz Perpendicular geometry for Singlets:.COUPLING-PERPENDICULAR-R#Distance-SINGLETS.out
At the Au-Cz Perpendicular geometry for Triplets:.COUPLING-PERPENDICULAR-R#Distance-TRIPLETS.out

Electronic structure + FED couplings along the Au-Cz Torsion \varphi: (#Angle refers to the values of \varphi)
At a distance of 14 for Singlets:.................COUPLING-PHI#Angle-SINGLETS.out
At a distance of 14 for Triplets:.................COUPLING-PHI#Angle-TRIPLETS.out

Electronic structure + FED couplings along \theta_i: (#Angle refers to the values of the theta angles)
At a distance of 14 and the co-planar geometry:...COUPLING-THETAx-#Angle.out
At a distance of 14 and the co-planar geometry:...COUPLING-THETAy-#Angle.out
At a distance of 14 and the co-planar geometry:...COUPLING-THETAz-#Angle.out

Dynamics:
-----------------------------

With the T1 TBPe state for different \varepsilon' values: (#Epsilon' refers to the value of epsilon')
Operator files:...................................DYNAMICS_T1_#Epsilon'.op
Input files:......................................DYNAMICS_T1_#Epsilon'.inp

Without the T1 TBPe state for different energies of S1E: (#Epsilon refers to the value of epsilon)
Operator files:...................................DYNAMICS_noT1_#Epsilon.op
Input files:......................................DYNAMICS_noT1_#Epsilon.inp


-----------------------------
Calculation on TBRb:
-----------------------------

Electronic Structure (#State refers to the electronic state of TBRb)
-----------------------------
Geometry optimisation outputs of TBRb:............TBRb_OPTIMISATION_#State.out
Optimised geometries of TBRb:.....................TBRb_GEOMETRY_#State.xyz
Ground state frequencies output of TBRb:..........TBRb_FREQUENCIES_S0.out
Electronic structure calculation of TBRb:.........TBRb_ELECTRONIC_STRUCTURE_#State.out
Gradient calculation output of TBRb:..............TBRb_GRADIENT_#State.out

Coupling calculations: (#Distance corresponds to the intermolecular distance/sqrt(3) )
-----------------------------
Electronic structure + FED couplings along the intermolecular distance:
At the Au-Cz Co-planar geometry for Singlets:.....TBRb_COUPLING-COPLANAR-R#Distance-SINGLETS.out
At the Au-Cz Co-planar geometry for Triplets:.....TBRb_COUPLING-COPLANAR-R#Distance-TRIPLETS.out
At the Au-Cz Perpendicular geometry for Singlets:.TBRb_COUPLING-PERPENDICULAR-R#Distance-SINGLETS.out
At the Au-Cz Perpendicular geometry for Triplets:.TBRb_COUPLING-PERPENDICULAR-R#Distance-TRIPLETS.out

Electronic structure + FED couplings along the Au-Cz Torsion \varphi: (#Angle refers to the values of \varphi)
At a distance of 14 for Singlets:.................TBRb_COUPLING_PHI#Angle-SINGLETS.out

Funding

Understanding and Design Beyond Born-Oppenheimer using Time-Domain Vibrational Spectroscopy

Engineering and Physical Sciences Research Council

Find out more...

EP/T022442/1

ISCF Wave 1: North East Centre for Energy Materials

Engineering and Physical Sciences Research Council

Find out more...

History

Licence

Exports