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All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
We estimate the run-time and energy consumption of simulating non-equilibrium dynamics on neutral atom quantum computers in analog mode, directly comparing their performance to state-of-the-art classical methods, namely Matrix Product…
Quantum computing offers the promise of speedups for scientific computations, but its application to reacting flows is hindered by nonlinear source terms, the challenges of time-dependent simulations, and the difficulty of extracting…
The need for strategies able to accurately manipulate quantum dynamics is ubiquitous in quantum control and quantum information processing. We investigate two scenarios where randomized dynamical decoupling techniques become more…
An ab initio quantum-classical mixed scheme for the time evolution of electrode-device-electrode systems is introduced to study nuclear dynamics in quantum transport. Two model systems are discussed to illustrate the method. Our results…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…
Simulating open quantum systems is key to understanding non-equilibrium processes, as persistent influence from the environment induces dissipation and can give rise to steady-state phase transitions. A common strategy is to embed the…
Quantum coherence, a basic feature of quantum mechanics residing in superpositions of quantum states, is a resource for quantum information processing. Coherence emerges in a fundamentally different way for nonidentical and identical…
We present a numerical method to simulate the dynamics of continuous-variable quantum many-body systems. Our approach is based on custom neural-network many-body quantum states. We focus on dynamics of two-dimensional quantum rotors and…
Quantum hydrodynamics is a formulation of quantum mechanics based on the probability density and flux (current) density of a quantum system. It can be used to define trajectories which allow for a particle-based interpretation of quantum…
The quantum master equation (QME), used to describe the Markov process of interaction between atoms and field, has a number of significant drawbacks. It is extremely memory intensive, and also inapplicable to the case of long-term memory in…
Quantum coherence will undoubtedly play a fundamental role in understanding the dynamics of quantum many-body systems, thereby to reveal its genuine contribution is of great importance. In this paper, we specialize our discussions on the…
We present a pedagogical introduction to a series of quantum computing algorithms for the simulation of classical fluids, with special emphasis on the Carleman-Lattice Boltzmann method.
The dynamics of phase transitions plays a crucial r\^ole in the so-called interface between high energy particle physics and cosmology. Many of the interesting results generated during the last fifteen years or so rely on simplified…
We discuss the various manifestations of quantum decoherence in the forms of dephasing, entanglement with the environment, and revelation of "which-path" information. As a specific example, we consider an electron interference experiment.…
Diffusion processes with branching play an important role in statistical dynamics. They are a common approach to the computing of quantum mechanical groundstates, and serve as models for population dynamics and as physical pictures for…
Over the past decades, atomistic simulations of chemical, biological and materials systems have become increasingly precise and predictive thanks to the development of accurate and efficient techniques that describe the quantum mechanical…
A new model of nonlinear charged quantum relativistic fluids is presented. This model can be discretized into Discrete Time Quantum Walks (DTQWs), and a new hybrid (quantum-classical) algorithm for implementing these walks on NISQ devices…
We study numerically the damping of quantum oscillations and the increase of entropy with time in model spin systems decohered by a spin bath. In some experimentally relevant cases, the oscillations of considerable amplitude can persist…
We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment…