Mapping Molecular Hamiltonians into Hamiltonians of Modular cQED Processors

J Chem Theory Comput. 2023 Oct 10;19(19):6564-6576. doi: 10.1021/acs.jctc.3c00620. Epub 2023 Sep 21.

Abstract

We introduce a general method based on the operators of the Dyson-Masleev transformation to map the Hamiltonian of an arbitrary model system into the Hamiltonian of a circuit Quantum Electrodynamics (cQED) processor. Furthermore, we introduce a modular approach to programming a cQED processor with components corresponding to the mapping Hamiltonian. The method is illustrated as applied to quantum dynamics simulations of the Fenna-Matthews-Olson (FMO) complex and the spin-boson model of charge transfer. Beyond applications to molecular Hamiltonians, the mapping provides a general approach to implement any unitary operator in terms of a sequence of unitary transformations corresponding to powers of creation and annihilation operators of a single bosonic mode in a cQED processor.