Photoinduzierte reaktive Dynamik komplexer Systeme

• Antragsteller: Dr. Roman Ellerbrock
• Fachliche Zuordnung: Theoretische Chemie: Elektronenstruktur, Dynamik, Simulation
• Förderung: Förderung von 2019 bis 2022
• Projektkennung: Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 428777718

• Erstellungsjahr: 2022

Zusammenfassung der Projektergebnisse

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).

Projektbezogene Publikationen (Auswahl)

• “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
  
• “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
  
• “A non-hierarchical correlation discrete variable representation”, J. Chem. Phys. 156 (2022)
  R. Ellerbrock, U. Manthe
  
• „Vibrational Control of the Reaction Pathway in the H + CHD3 à H2 + CD3 Reaction”, Science Advances 8 (2022)
  R. Ellerbrock, B. Zhao, U. Manthe