Photoinduced reactive dynamics of complex systems

• Applicant: Dr. Roman Ellerbrock
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2019 to 2022
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 428777718

• Final Report Year: 2022

Final Report Abstract

In the present project, new methods for simulating quantum circuits were developed and applied to simulate practically relevant circuits such as Shor’s algorithm, 2D random circuits, quantum addition, and entanglement benchmarks. We extended the theory of the multilayer MCTDH approach to simulating quantum circuits and developed a library for tensor network simulations (QuTree) and a quantum virtual machine for simulating quantum circuits (QuTreeVM).

Publications

• “A Quasi-Classical Evaluation of the J-Shifting Approximation for the Reactive Cross Section of F + CHD3 and F + CH4”, J. Phys Chem. A, 123, (2019)
  R. Ellerbrock, U. Manthe, J. Palma
  (See online at https://doi.org/10.1021/acs.jpca.9b06060)
• “Communication: a multilayer multi-configurational approach to efficiently simulate large-scale circuit-based quantum computers on classical machines”, J. Chem. Phys., 153(3), (2020)
  R. Ellerbrock, T. J. Martinez
  (See online at https://doi.org/10.1063/5.0013123)
• “A non-hierarchical correlation discrete variable representation”, J. Chem. Phys. 156 (2022)
  R. Ellerbrock, U. Manthe
  (See online at https://doi.org/10.1063/5.0088509)
• „Vibrational Control of the Reaction Pathway in the H + CHD3 à H2 + CD3 Reaction”, Science Advances 8 (2022)
  R. Ellerbrock, B. Zhao, U. Manthe
  (See online at https://doi.org/10.1126/sciadv.abm9820)