Modular path integral methodology for extended systems
Abstract
To address the computational challenges associated with solving the quantum mechanical equations, this work proposes to further develop the modular decomposition of the path integral (MPI), to enable the simulation of large molecular aggregates with complex topologies and the effects of strong matter-light coupling achieved by confining molecules in cavities. The MPI decomposition treats the internal dynamics of large molecular units (which comprise multiple electronic or spin states coupled to intramolecular vibrations or phonons) and their interaction using numerically exact, fully quantum mechanical procedures, using computational resources that scale linearly with system size. The proposed algorithmic developments will advance the capabilities of quantum simulation and will be used to investigate energy transport in large dendrimers, the entanglement and decoherence of coupled qubits in metal-organic frameworks, and the intricate dynamics of molecular polaritons. The results of these studies will have a widespread impact in the design of materials suitable for efficient energy harvest, for the design of optimal qubit architectures and for exploring the possibility of cavity-induced control at the molecular level.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Mar 06, 2024
- Source ID
- FA95502310398
Entities
People
- Nancy Makri
Organizations
- Air Force Office of Scientific Research
- United States Air Force
- University of Illinois Urbana–Champaign