Periodic Reporting for period 2 - QuantumLight (Coupled cluster theory for polaritons: changing molecular properties with quantum light)
Berichtszeitraum: 2023-07-01 bis 2024-12-31
The QuantumLight project focuses on developing advanced methodologies for simulating molecules within optical and plasmonic cavities.
When molecules are placed inside an optical cavity, the light modes can strongly interact with the molecular states, forming polaritonic states.
These strongly coupled states exhibit chemical properties distinct from those of bare molecular states, and the objective of polaritonic chemistry is to study these unique states.
Our research emphasizes accurate electronic structure methods and the extension of these techniques to incorporate electron-photon correlation.
These new methodologies offer unprecedented precision in simulating polaritonic states, facilitating the study of photochemistry, asymmetric synthesis, and attosecond electron dynamics.
Polaritonic chemistry, an emerging field that has seen substantial progress in recent years, holds the potential to change areas like drug design and energy efficiency.
The overarching goal of QuantumLight is to contribute to this growing field by providing valuable insights into its theoretical foundation.
When molecules are placed inside an optical cavity, the light modes can strongly interact with the molecular states, forming polaritonic states.
These strongly coupled states exhibit chemical properties distinct from those of bare molecular states, and the objective of polaritonic chemistry is to study these unique states.
Our research emphasizes accurate electronic structure methods and the extension of these techniques to incorporate electron-photon correlation.
These new methodologies offer unprecedented precision in simulating polaritonic states, facilitating the study of photochemistry, asymmetric synthesis, and attosecond electron dynamics.
Polaritonic chemistry, an emerging field that has seen substantial progress in recent years, holds the potential to change areas like drug design and energy efficiency.
The overarching goal of QuantumLight is to contribute to this growing field by providing valuable insights into its theoretical foundation.
In the following is listed the work that has been carried out in the first 30 months.
• We have developed a molecular orbital theory for molecules in cavities.
• Quantum electrodynamics (QED) coupled cluster methods have been developed for ground and excited states.
• Nonadiabatic dynamics using the coupled cluster singles and doubles (CCSD) model, including corrections for complex eigenvalues by similarity constraint methodologies.
• The first simulation of the photochemistry of thymine using coupled cluster singles and doubles.
• Analytical calculation of molecular gradients for QED-CCSD.
• Development of time-dependent QED coupled cluster methods and simulation of molecules in a cavity when pumped with an external light source.
• Study of collective effects in different settings.
• Development of the theory and implementation for molecules in chiral cavities.
• Theory and implementation for cavities in static magnetic fields
• We have developed a molecular orbital theory for molecules in cavities.
• Quantum electrodynamics (QED) coupled cluster methods have been developed for ground and excited states.
• Nonadiabatic dynamics using the coupled cluster singles and doubles (CCSD) model, including corrections for complex eigenvalues by similarity constraint methodologies.
• The first simulation of the photochemistry of thymine using coupled cluster singles and doubles.
• Analytical calculation of molecular gradients for QED-CCSD.
• Development of time-dependent QED coupled cluster methods and simulation of molecules in a cavity when pumped with an external light source.
• Study of collective effects in different settings.
• Development of the theory and implementation for molecules in chiral cavities.
• Theory and implementation for cavities in static magnetic fields
The computational tools we have developed in QuantumLight can be used in many other setups than those investigated in the project. These include
situations where the quantum properties of light are important, for instance, two-photon entanglement spectroscopy. We expect to initiate these
studies before the end of the project.
situations where the quantum properties of light are important, for instance, two-photon entanglement spectroscopy. We expect to initiate these
studies before the end of the project.