Quantum Simulation of Bosons with the Contracted Quantum Eigensolver

Quantum computers are promising tools for simulating many-body quantum systems due to their potential scaling advantage over classical computers. While significant effort has been expended on many-fermion systems, here we simulate a model entangled many-boson system with the contracted quantum eigensolver (CQE). We generalize the CQE to many-boson systems by encoding the bosonic wavefunction on qubits. The CQE provides a compact ansatz for the bosonic wave function whose gradient is proportional to the residual of a contracted Schr\"odinger equation. We apply the CQE to a bosonic system, where $N$ quantum harmonic oscillators are coupled through a pairwise quadratic repulsion. The model is relevant to the study of coupled vibrations in molecular systems on quantum devices. Results demonstrate the potential efficiency of the CQE in simulating bosonic processes such as molecular vibrations with good accuracy and convergence even in the presence of noise

Qubit Condensation for Assessing Efficacy of Molecular Simulation on Quantum Computers

Quantum computers may demonstrate significant advantages over classical devices, as they are able to exploit a purely quantum-mechanical phenomenon known as entanglement in which a single quantum state simultaneously populates two-or-more classical configurations. However, due to environmental noise and device errors, elaborate quantum entanglement can be difficult to prepare on modern quantum computers. In this paper, we introduce a metric based on the condensation of qubits to assess the ability of a quantum device to simulate many-electron systems. Qubit condensation occurs when the qubits on a quantum computer condense into a single, highly correlated particle-hole state. While conventional metrics like gate errors and quantum volume do not directly target entanglement, the qubit-condensation metric measures the quantum computer's ability to generate an entangled state that achieves nonclassical long-range order across the device. To demonstrate, we prepare qubit condensations on various quantum devices and probe the degree to which qubit condensation is realized via postmeasurement analysis. We show that the predicted ranking of the quantum devices is consistent with the errors obtained from molecular simulations of H2 using a contracted quantum eigensolver

Quantum Simulation of Open Quantum Systems Using Density-Matrix Purification

Electronic structure and transport in realistically-sized systems often require an open quantum system (OQS) treatment, where the system is defined in the context of an environment. As OQS evolution is non-unitary, implementation on quantum computers -- limited to unitary operations -- is challenging. We present a general framework for OQSs where the system's $d \times d$ density matrix is recast as a $d^{2}$ wavefunction which can be evolved by unitary transformations. This theory has two significant advantages over conventional approaches: (i) the wavefunction requires only an $n$-qubit, compared to $2n$-qubit, bath for an $n$-qubit system and (ii) the purification includes dynamics of any pure-state universe. We demonstrate this method on a two-level system in a zero temperature amplitude damping channel and a two-site quantum Ising model. Quantum simulation and experimental-device results agree with classical calculations, showing promise in simulating non-unitary operations on NISQ quantum devices

Quantum simulation of bosons with the contracted quantum eigensolver

Quantum computers are promising tools for simulating many-body quantum systems due to their potential scaling advantage over classical computers. While significant effort has been expended on many-fermion systems, here we simulate a model entangled many-boson system with the contracted quantum eigensolver (CQE). We generalize the CQE to many-boson systems by encoding the bosonic wavefunction on qubits. The CQE provides a compact ansatz for the bosonic wave function whose gradient is proportional to the residual of a contracted Schrödinger equation. We apply the CQE to a bosonic system, where N quantum harmonic oscillators are coupled through a pairwise quadratic repulsion. The model is relevant to the study of coupled vibrations in molecular systems on quantum devices. Results demonstrate the potential efficiency of the CQE in simulating bosonic processes such as molecular vibrations with good accuracy and convergence even in the presence of noise

Exciton-Condensate-Like Amplification of Energy Transport in Light Harvesting

Bose-Einstein condensation of excitons, in which excitons condense into a single coherent quantum state, known as an exciton condensate, enables frictionless energy transfer, but typically occurs under extreme conditions in highly ordered materials, such as graphene double layers. In contrast, photosynthetic light-harvesting complexes demonstrate extremely efficient transfer of energy in disordered systems under ambient conditions. Here, we establish a link between the two phenomena by investigating the potential for exciton-condensate-like amplification of energy transport in room-temperature light harvesting. Using a model of the Fenna-Matthews-Olson complex and accounting for intrachromophore electron correlation explicitly through the addition of multiple sites to the individual chromophores, we observe amplification of the exciton population in the particle-hole reduced density matrix through an exciton-condensate-like mechanism. The exciton-condensate-like amplification evolves with the dynamics of exciton transfer, and the nature of amplification is influenced by intra- and interchromophore entanglement, as well as the initial excitation model and number of sites per chromophore. Tuning intrachromophore coupling also increases the rate of exciton transfer with a maximum enhancement of nearly 100%. The research provides fundamental connections between exciton condensation and exciton transport in light-harvesting complexes with potential applications for harnessing the exciton-condensate-like mechanism to enhance energy transfer in synthetic systems and create new materials capable of highly efficient energy transfer