Quantum Computation of Hydrogen Bond Dynamics and Vibrational Spectra
arXiv:2204.08571 · doi:10.1021/acs.jpclett.3c01601
Abstract
Calculating the observable properties of chemical systems is often classically intractable and is widely viewed as a promising application of quantum information processing. Yet one of the most common and important chemical systems in nature - the hydrogen bond - has remained a challenge to study using quantum hardware on account of its anharmonic potential energy landscape. Here, we introduce a framework for solving hydrogen-bond systems and more generic chemical dynamics problems using quantum logic. We experimentally demonstrate a proof-of-principle instance of our method using the QSCOUT ion-trap quantum computer, in which we experimentally drive the ion-trap system to emulate the quantum wavepacket of the shared-proton within a hydrogen bond. Following the experimental creation of the shared-proton wavepacket, we then extract measurement observables such as its time-dependent spatial projection and its characteristic vibrational frequencies to spectroscopic accuracy (3.3 cm wavenumbers, corresponding to > 99.9% fidelity). Our approach introduces a new paradigm for studying the quantum chemical dynamics and vibrational spectra of molecules, and when combined with existing algorithms for electronic structure, opens the possibility to describe the complete behavior of complex molecular systems with unprecedented accuracy.
arXiv comment18 pages, 5 figures plus supplementary material
References in corpus (29)
- A variational eigenvalue solver on a quantum processor
- Hardware-efficient Variational Quantum Eigensolver for Small Molecules and Quantum Magnets
- The theory of variational hybrid quantum-classical algorithms
- A Practical Introduction to Tensor Networks: Matrix Product States and Projected Entangled Pair States
- Simulated Quantum Computation of Molecular Energies
- Multi-particle entanglement of hot trapped ions
- Scalable Quantum Simulation of Molecular Energies
- Towards Quantum Chemistry on a Quantum Computer
- Simulation of Many-Body Fermi Systems on a Universal Quantum Computer
- Hartree-Fock on a superconducting qubit quantum computer
- Towards Practical Quantum Variational Algorithms
- Manipulation and Detection of a Trapped Yb+ Ion Hyperfine Qubit
- Quantum chemistry calculations on a trapped-ion quantum simulator
- Optimal Quantum Circuits for General Two-Qubit Gates
- Quantum Algorithms for Fermionic Simulations
- Boson Sampling for Molecular Vibronic Spectra
- Quantum Computation of Electronic Transitions using a Variational Quantum Eigensolver
- Dynamics and Infrared Spectroscopy of the Protonated Water Dimer
- Efficient multiphoton sampling of molecular vibronic spectra on a superconducting bosonic processor
- Quantum Solver of Contracted Eigenvalue Equations for Scalable Molecular Simulations on Quantum Computing Devices
- Basic circuit compilation techniques for an ion-trap quantum machine
- Quantum Algorithm for Obtaining the Energy Spectrum of Molecular Systems
- Coherent Imaging Spectroscopy of a Quantum Many-Body Spin System
- Simulation of chemical reaction dynamics on an NMR quantum computer
- Spectroscopy of interacting quasiparticles in trapped ions
- An Introduction to Cartan's KAK Decomposition for QC Programmers
- Engineering the Quantum Scientific Computing Open User Testbed (QSCOUT): Design details and user guide
- Observation of wave-packet branching through an engineered conical intersection
- Quantum Simulation of Bosons with the Contracted Quantum Eigensolver
Cited by in corpus (7)
- Predicting molecular vibronic spectra using time-domain analog quantum simulation
- Simulating Vibrational Dynamics on Bosonic Quantum Devices
- Interaction graph engineering in trapped-ion quantum simulators with global drives
- Refining resource estimation for the quantum computation of vibrational molecular spectra through Trotter error analysis
- Quantum nuclear dynamics on a distributed set of ion-trap quantum computing systems
- Quantum circuit and mapping algorithms for wavepacket dynamics: case study of anharmonic hydrogen bonds in protonated and hydroxide water clusters
- Quantum algorithm for solving generalized eigenvalue problems with application to the Schrödinger equation