Newcastle University
Browse
Download file
Download file
Download file
Download file
Download file
Download file
Download file
Download file
Download file
Download file
Download file
Download file
Download file
Download file
Download file
Download file
Download file
Download file
Download file
Download file
1/13
269 files

A Quantum Dynamics Study on the Hyperfluorescence Mechanism

Download all (5.24 GB)
dataset
posted on 2020-09-11, 08:52 authored by Yvelin Giret, Julien EngJulien Eng, Thomas Pope, Thomas PenfoldThomas 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