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Accurate simulations of photochemical and photophysical processes at materials interfaces

CORDIS · observation · Publication date unknown

e enabled by implementing accurate analytic nuclear BSE forces. Non-adiabatic molecular dynamics will be unlocked by combining the low-scaling BSE energies and forces with surface hopping schemes and machine learning potentials. I will employ the newly developed methods to investigate promising candidates for tailored photonic devices. This will include the study of photoisomerization reactions at 2D materials and the formation of charge-transfer excitons in moiré structures. PhotoMat is here the crucial link that bridges the divide between theory and experiment. theoretical spectroscopy, GW, BSE, Green's function theory, non-adiabatic molecular dynamics, high-performance computing, excited-state forces, machine learning

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recordType

award

status

SIGNED

region

EU

value

1493750

unit

EUR