Michael Marthaler

Simulating nuclear magnetic resonance (NMR) spectra is a promising application of quantum simulation. Using Quantinuum's System Model H2, a trapped-ion quantum computer, we demonstrate an end-to-end, large-scale digital NMR simulation of a classically challenging benchmark molecule, 1,2-di-tert-butyl-diphosphane. We implement a hardware-efficient reduction of the nuclear-spin Hamiltonian, enabling Trotterized real-time evolution of an effective 21-spin model with tailored error suppression to reduce the effects of device noise. The reconstructed liquid-state proton NMR spectrum agrees with classical reference calculations and reproduces key spectroscopic features that previous quantum hardware demonstrations did not capture. Given the widespread use of NMR in chemical analysis and industrial research, these results advance digital quantum simulation of NMR spectra towards practical quantum utility.

With the surge of quantum computing platforms that continue to push the boundaries of capabilities of noisy intermediate-scale quantum computers, there is a growing interest in finding relevant applications and quantifying the corresponding error budgets. We present a simulation of nuclear magnetic resonance (NMR) spectroscopy of small organic molecules on publicly available cloud quantum computers. We are using two quantum computing platforms, namely IBM's quantum processors based on superconducting qubits and IonQ's Aria trapped ion quantum computer addressed via Amazon Braket. We analyze the impact of noise on the obtained NMR spectra, and we formulate an effective decoherence rate that quantifies the threshold noise that our proposed algorithm can tolerate. We show that the effective decoherence rate can be calculated using simple fidelity metrics that are available by cloud quantum computing providers. Our investigation paves the way to better employ such application-driven quantum tasks on current noisy quantum devices.

A novel way to create a band structure of the quasienergy spectrum for driven systems is proposed based on the discrete symmetry in phase space. The system, e.g., an ion or ultracold atom trapped in a potential, shows no spatial periodicity, but it is driven by a time-dependent field coupling highly nonlinearly to one of its degrees of freedom (e.g., ~ q^n). The band structure in quasienergy arises as a consequence of the n-fold discrete periodicity in phase space induced by this driving field. We propose an explicit model to realize such a phase space crystal and analyze its band structure in the frame of a tight-binding approximation. The phase space crystal opens new ways to engineer energy band structures, with the added advantage that its properties can be changed in situ by tuning the driving field's parameters.