An official website of the United States government
Abstract Computing excited-state properties of molecules and solids is considered one of the most important near-term applications of quantum computers. While many of the current excited-state quantum algorithms differ in circuit architecture, specific exploitation of quantum advantage, or result quality, one common feature is their rooting in the Schrödinger equation. However, through contracting (or projecting) the eigenvalue equation, more efficient strategies can be designed for near-term quantum devices. Here we demonstrate that when combined with the Rayleigh–Ritz variational principle for mixed quantum states, the ground-state contracted quantum eigensolver (CQE) can be generalized to compute any number of quantum eigenstates simultaneously. We introduce twoexcited-state(anti-Hermitian) CQEs that perform the excited-state calculation while inheriting many of the remarkable features of the original ground-state version of the algorithm, such as its scalability. To showcase our approach, we study several model and chemical Hamiltonians and investigate the performance of different implementations.
more »
« less
Quantum simulation of bosons with the contracted quantum eigensolver
Abstract 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, whereNquantum 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.
more »
« less
- PAR ID:
- 10467815
- Publisher / Repository:
- IOP Publishing
- Date Published:
- Journal Name:
- New Journal of Physics
- Volume:
- 25
- Issue:
- 10
- ISSN:
- 1367-2630
- Format(s):
- Medium: X Size: Article No. 103005
- Size(s):
- Article No. 103005
- Sponsoring Org:
- National Science Foundation
More Like this
-
-
Abstract Cavity-modified chemistry uses strong light-matter interactions to modify the electronic properties of molecules in order to enable new physical phenomena such as novel reaction pathways. As cavity chemistry often involves critical regions where configurations become nearly degenerate, the ability to treat multireference problems is crucial to understanding polaritonic systems. In this Letter, we show through the use of a unitary ansatz derived from the anti-Hermitian contracted Schrödinger equation that cavity-modified systems with strong correlation, such as the deformation of rectangular H4coupled to a cavity mode, can be solved efficiently and accurately on a quantum device. In contrast, while our quantum algorithm can be made formally exact, classical-computing methods as well as other quantum-computing algorithms often yield answers that are both quantitatively and qualitatively incorrect. Additionally, we demonstrate the current feasibility of the algorithm on near intermediate-scale quantum hardware by computing the dissociation curve of H2strongly coupled to a bosonic bath.more » « less
-
We explore the potential for hybrid development of quantum hardware where currently available quantum computers simulate open Cavity Quantum Electrodynamical (CQED) systems for applications in optical quantum communication, simulation and computing. Our simulations make use of a recent quantum algorithm that maps the dynamics of a singly excited open Tavis-Cummings model containing N atoms coupled to a lossy cavity. We report the results of executing this algorithm on two noisy intermediate-scale quantum computers: a superconducting processor and a trapped ion processor, to simulate the population dynamics of an open CQED system featuring N = 3 atoms. By applying technology-specific transpilation and error mitigation techniques, we minimize the impact of gate errors, noise, and decoherence in each hardware platform, obtaining results which agree closely with the exact solution of the system. These results can be used as a recipe for efficient and platform-specific quantum simulation of cavity-emitter systems on contemporary and future quantum computers.more » « less
-
Abstract Recent experiments suggest that ground state chemical reactivity can be modified when placing molecular systems inside infrared cavities where molecular vibrations are strongly coupled to electromagnetic radiation. This phenomenon lacks a firm theoretical explanation. Here, we employ an exact quantum dynamics approach to investigate a model of cavity-modified chemical reactions in the condensed phase. The model contains the coupling of the reaction coordinate to a generic solvent, cavity coupling to either the reaction coordinate or a non-reactive mode, and the coupling of the cavity to lossy modes. Thus, many of the most important features needed for realistic modeling of the cavity modification of chemical reactions are included. We find that when a molecule is coupled to an optical cavity it is essential to treat the problem quantum mechanically to obtain a quantitative account of alterations to reactivity. We find sizable and sharp changes in the rate constant that are associated with quantum mechanical state splittings and resonances. The features that emerge from our simulations are closer to those observed in experiments than are previous calculations, even for realistically small values of coupling and cavity loss. This work highlights the importance of a fully quantum treatment of vibrational polariton chemistry.more » « less
-
As with classical computers, quantum computers require error-correction schemes to reliably perform useful large-scale calculations. The nature and frequency of errors depends on the quantum computing platform, and although there is a large literature on qubit-based coding, these are often not directly applicable to devices that store information in bosonic systems such as photonic resonators. Here, we introduce a framework for constructing quantum codes defined on spheres by recasting such codes as quantum analogues of the classical spherical codes. We apply this framework to bosonic coding, and we obtain multimode extensions of the cat codes that can outperform previous constructions but require a similar type of overhead. Our polytope-based cat codes consist of sets of points with large separation that, at the same time, form averaging sets known as spherical designs. We also recast concatenations of Calderbank–Shor–Steane codes with cat codes as quantum spherical codes, which establishes a method to autonomously protect against dephasing noise.more » « less
