Related papers: Accurate quantum-centric simulations of supramolec…
We propose a new scalable platform for quantum computing (QC) -- an array of optically trapped symmetric-top molecules (STMs) of the alkaline earth monomethoxide (MOCH$_3$) family. Individual STMs form qubits, and the system is readily…
The strategic demand for quantum hardware currently outpaces the availability of near-term devices, necessitating high-performance software emulators to validate novel protocols. We introduce Hyperion, a massively parallel, GPU-accelerated…
Strongly correlated quantum systems give rise to many exotic physical phenomena, including high-temperature superconductivity. Simulating these systems on quantum computers may avoid the prohibitively high computational cost incurred in…
First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic instead of quartic computational scaling…
We report the quantum computing of reacting flows by simulating the Hamiltonian dynamics. The scalar transport equation for reacting flows is transformed into a Hamiltonian system, mapping the dissipative and non-Hermitian problem in…
Currently available noisy intermediate-scale quantum (NISQ) devices are limited by the number of qubits that can be used for quantum chemistry calculations on molecules. We show herein that the number of qubits required for simulations on a…
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…
We report quantum chemistry calculations performed on superconducting quantum processors for a molecule exhibiting the half-M\"obius electronic topology originally introduced by Ron\v{c}evi\'c et al. Using SqDRIFT, a randomized sample-based…
Quantum simulators are attractive as a means to study many-body quantum systems that are not amenable to classical numerical treatment. A versatile framework for quantum simulation is offered by superconducting circuits. In this…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological processes at such interfaces. Classical molecular dynamics…
Computational Fluid Dynamics (CFD) is central to science and engineering, but faces severe scalability challenges, especially in high-dimensional, multiscale, and turbulent regimes. Traditional numerical methods often become prohibitively…
Scanning probe microscopy (SPM) has been extensively applied to probe interfacial water in many interdisciplinary fields but the disturbance of the probes on the hydrogen-bonding structure of water has remained an intractable problem. Here…
The rise of machine learning has greatly influenced the field of computational chemistry, and that of atomistic molecular dynamics simulations in particular. One of its most exciting prospects is the development of accurate,…
Quantum simulation of many-body systems in materials science and chemistry are promising application areas for quantum computers. However, the limited scale and coherence of near-term quantum processors pose a significant obstacle to…
An accurate and efficient numerical electromagnetic model for superconducting qubits is essential for characterizing and minimizing design-dependent dielectric losses. The energy participation ratio (EPR) is the commonly adopted metric used…
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…
Engineering, controlling, and simulating quantum dynamics is a strenuous task. However, these techniques are crucial to develop quantum technologies, preserve quantum properties, and engineer decoherence. Earlier results have demonstrated…
The development of quantum algorithms to solve quantum chemistry problems has offered a promising new paradigm of performing computer simulations at the scale of atoms and molecules. Although majority of the research so far has focused on…
Modeling non-Hermitian Hamiltonians is increasingly important in classical and quantum domains, especially when studying open systems, $PT$ symmetry, and resonances. However, the quantum simulation of these models has been limited by the…