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Although a universal quantum computer is still far from reach, the tremendous advances in controllable quantum devices, in particular with solid-state systems, make it possible to physically implement "quantum simulators". Quantum…
The exploration of potential energy operators in quantum systems holds paramount significance, offering profound insights into atomic behaviour, defining interactions, and enabling precise prediction of molecular dynamics. By embracing the…
Accurately computing the free energies of biological processes is a cornerstone of computer-aided drug design but it is a daunting task. The need to sample vast conformational spaces and account for entropic contributions makes the…
Understanding emergent phenomena in out-of-equilibrium interacting many-body systems is an exciting frontier in physical science. While quantum simulators represent a promising approach to this long-standing problem, in practice it can be…
Vortex interactions are commonly observed in atmospheric turbulence, plasma dynamics, and collective behaviors in biological systems. However, accurately simulating these complex interactions is highly challenging due to the need to capture…
Important nonlinear dynamics, such as those found in plasma and fluid systems, are typically hard to simulate on classical computers. Thus, if fault-tolerant quantum computers could efficiently solve such nonlinear problems, it would be a…
A simple and efficient algorithm of the molecular-dynamics simulation of the hard disk system based on the Event-Driven method is developed. From the analysis of algorithm, the complexity is O(log N) per 1 event, and the constant…
Atomic-scale logic and the minimization of heating (dissipation) are both very high on the agenda for future computation hardware. An approach to achieve these would be to replace networks of transistors directly by classical reversible…
Simulating real-time dynamics under a Hamiltonian is a central goal of quantum information science. While numerous Hamiltonian-simulation quantum algorithms have been proposed, the effects of physical noise have rarely been incorporated…
Nonequilibrium time evolution of large quantum systems is a strong candidate for quantum advantage. Variational quantum algorithms have been put forward for this task, but their quantum optimization routines suffer from trainability and…
Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many different areas. Quantum computing could greatly aid in this…
Simulations of nuclear magnetic resonance (NMR) experiments can be an important tool for extracting information about molecular structure and optimizing experimental protocols but are often intractable on classical computers for large…
Quantum simulation can beat current classical computers with minimally a few tens of qubits and will likely become the first practical use of a quantum computer. One promising application of quantum simulation is to attack challenging…
We present a general scheme for performing a simulation of the dynamics of one quantum system using another. This scheme is used to experimentally simulate the dynamics of truncated quantum harmonic and anharmonic oscillators using nuclear…
Including the effect of the molecular environment in the numerical modeling of time-resolved electronic spectroscopy remains an important challenge in computational spectroscopy. In this contribution, we present a general approach for the…
This paper improves and demonstrates the usefulness of the first quantized plane-wave algorithms for the quantum simulation of electronic structure, developed by Babbush et al. and Su et al. We describe the first quantum algorithm for first…
Simulating the dynamics of open quantum systems is a crucial task in quantum computing, offering wide-ranging applications but remaining computationally challenging. In this paper, we propose two quantum algorithms for simulating the…
Simulating quantum many-body systems is a highly demanding task since the required resources grow exponentially with the dimension of the system. In the case of fermionic systems, this is even harder since nonlocal interactions emerge due…
We describe and demonstrate a method for the computation of quantum dynamics on small, noisy universal quantum computers. This method relies on the idea of `restarting' the dynamics; at least one approximate time step is taken on the…
Efficient simulation of many-body quantum systems is central to advances in physics, chemistry, and quantum computing, with a key question being whether the simulation cost scales polynomially with the system size. In this work, we analyze…