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Quantum simulation of non-Markovian open quantum dynamics is essential but challenging for standard quantum computers due to their non-Hermitian nature, leading to non-unitary evolution, and the limitations of available quantum resources.…
We present a hybrid quantum-classical algorithm to simulate thermal states of a classical Hamiltonians on a quantum computer. Our scheme employs a sequence of locally controlled rotations, building up the desired state by adding qubits one…
Quantum simulation holds the promise of improving the atomic simulations used at EDF to anticipate the ageing of materials of interest. One simulator in particular seems well suited to modeling interacting electrons: the Rydberg atoms…
We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…
We define some of the programming and system-level challenges facing the application of quantum processing to high-performance computing. Alongside barriers to physical integration, prominent differences in the execution of quantum and…
Due to complexity of the systems and processes it addresses, the development of computational quantum physics is influenced by the progress in computing technology. Here we overview the evolution, from the late 1980s to the current year…
Analog quantum simulators and digital quantum computers are two distinct paradigms driving near-term applications in modern quantum science, from probing many-body phenomena to identifying computational advantage over classical systems. A…
Controlled quantum mechanical devices provide a means of simulating more complex quantum systems exponentially faster than classical computers. Such "quantum simulators" rely heavily upon being able to prepare the ground state of…
The finite-time isothermal process is fundamental in quantum thermodynamics yet complicated with combination of changing control parameters and the interaction with the thermal bath. Such complexity prevents the direct application of the…
We present a large-scale experimental study of quantum-computing-based molecular simulation carried out on IQM's Sirius 24-qubit superconducting processor, utilizing up to 16 operational qubits. The work employs Sample-based Quantum…
Computer simulation of observable phenomena is an indispensable tool for engineering new technology, understanding the natural world, and studying human society. Yet the most interesting systems are often complex, such that simulating their…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
Nonequilibrium dynamics of quantum many-body systems is challenging for classical computing, providing opportunities for demonstrating practical quantum computational advantage with analogue quantum simulators. Owing to the intimate…
Quantum coherence profoundly alters classical thermodynamic expectations by modifying the structure and accessibility of probability distributions. Classically, transitions to lower-entropy states (local second-law violations) are…
Quantum computers provide a fundamentally new computing paradigm that promises to revolutionize our ability to solve broad classes of problems. Surprisingly, the basic mathematical structures of gate-based quantum computing, such as unitary…
Modeling composite systems of spins or electrons coupled to bosonic modes is of significant interest for many fields of applied quantum physics and chemistry. A quantum simulation can allow for the solution of quantum problems beyond…
Quantum computers are special purpose machines that are expected to be particularly useful in simulating strongly correlated chemical systems. The quantum computer excels at treating a moderate number of orbitals within an active space in a…
The complexity of biological systems and processes, spanning molecular to macroscopic scales, necessitates the use of multiscale simulations to get a comprehensive understanding. Quantum mechanics/molecular mechanics (QM/MM) molecular…
We address the question of how a quantum computer can be used to simulate experiments on quantum systems in thermal equilibrium. We present two approaches for the preparation of the equilibrium state on a quantum computer. For both…
Quantum simulation is a leading candidate for demonstrating practical quantum advantage over classical computation, as it is believed to provide exponentially more compute power than any classical system. It offers new means of studying the…