Joonsuk Huh

Molecular quantum dynamics simulations that treat both electrons and nuclei quantum mechanically are crucial for predicting chemical reactions. With classical computation, a full wave-function representation of both types of particles requires resources that grow exponentially with their number. Oscillator-qubit processors, including trapped-ion and circuit QED devices, represent electronic states with qubits and nuclear vibrations with oscillators. Their native operations produce linear vibronic interactions, from which programmable anharmonic interactions can be built. Product-formula approaches build the corresponding phase gates by repeating small noncommuting phase steps, and quantum signal processing (QSP) approaches approximate each gate directly with a Fourier series. Simulations apply many such gates in sequence, so accumulated cost and error limit how long the dynamics can be followed. We propose near-optimal quantum primitives for molecular quantum dynamics simulation, covering the representations of both types of particles and their interactions. We synthesize nonlinear and multimode bosonic phase gates using generalized Jacobi-Anger (GJA) expansions within QSP, with a cost that grows near-optimally in both interaction strength and precision. Our interaction model and gate synthesis each have their own accuracy setting. Chosen together, these settings make our multimode benchmark circuits about one-third shorter than those of the previous direct QSP approach. We then simulate energy exchange between the stretching and bending vibrations of a simplified carbon dioxide model. With circuit-QED noise, a short simulation narrowly misses our accuracy criteria at qubit and oscillator lifetimes near 2 ms and 5 ms. These lifetimes mark a concrete checkpoint on the way to simulating anharmonic multimode molecular quantum dynamics on near-term oscillator-qubit processors.

Multi-controlled gates are essential primitives in quantum algorithms, yet implementing them via standard gate-level decompositions remains resource-intensive. We develop efficient pulse-level implementations of multi-controlled gates in trapped-ion systems using the Cirac-Zoller scheme. We first show that the Cirac-Zoller construction admits a freedom in the sign choice of red-sideband (RSB) pulses, which leaves the logical operation invariant up to a local Pauli-$Z$ correction. By exploiting this freedom, we construct equivalent realizations of multi-controlled gates and develop pulse cancellation for more efficient implementations of successive gates. We perform numerical simulations and show that pulse cancellation reduces the gate time and improves the state fidelity. Furthermore, we propose ancilla-free circuits for general $N$-controlled gates that use a single-controlled gate primitive and $\mathcal{O}(N)$ RSB pulses. As a key application, we apply our pulse cancellation to the linear combination of unitaries (LCU) method for block encoding. We show that the RSB-pulse cost of the select operator over $L$ unitaries can be reduced from $\mathcal{O}(L\log L)$ to $\mathcal{O}(L)$, which improves the efficiency and scalability of LCU-based quantum circuits.

Vibrational modes of trapped ions have traditionally served as quantum buses to mediate internal qubits. However, with recent advances in quantum control, it has become possible to use these vibrational modes directly as quantum computational resources, such as bosonic qubits. Here, we propose a dual-rail encoding scheme in which a dual-rail qubit is encoded by two vibrational modes that share a single phonon. We present the preparation, measurement, and implementation of single- and two-qubit gates, enabling universal quantum computation. The dual-rail qubit system offers scalability and all-to-all connectivity. Moreover, we extend the dual-rail qubit system to a logical internal qubit--dual-rail qubit hybrid system by incorporating internal qubits into the dual-rail qubit system as another type of logical qubit. The hybrid system nearly doubles the number of available logical qubits compared to conventional trapped-ion quantum computers while maintaining all-to-all connectivity. Additionally, we propose a method for implementing multi-qubit controlled gates and discuss potential applications that can leverage the advantages of the hybrid system. Our scheme provides a practical framework for an internal qubit-boson qubit hybrid system.

Molecules are the most demanding quantum systems to be simulated by quantum computers because of their complexity and the emergent role of quantum nature. The recent theoretical proposal of Huh et al. (Nature Photon., 9, 615 (2015)) showed that a multi-photon network with a Gaussian input state can simulate a molecular spectroscopic process. Here, we report the first experimental demonstration of molecular vibrational spectroscopy of SO$_{2}$ with a trapped-ion system. In our realization, the molecular scattering operation is decomposed to a series of elementary quantum optical operations, which are implemented through Raman laser beams, resulting in a multimode Gaussian (Bogoliubov) transformation. The molecular spectroscopic signal is reconstructed from the collective projection measurements on phonon modes of the trapped-ion system. Our experimental demonstration would pave the way to large-scale molecular quantum simulations, which are classically intractable.