Discoveries in quantum materials, which are characterized by the strongly quantum-mechanical nature of electrons and atoms, have revealed exotic properties that arise from correlations. It is the promise of quantum materials for quantum information science superimposed with the potential of new computational quantum algorithms to discover new quantum materials that inspires this Review. We anticipate that quantum materials to be discovered and developed in the next years will transform the areas of quantum information processing including communication, storage, and computing. Simultaneously, efforts toward developing new quantum algorithmic approaches for quantum simulation and advanced calculation methods for many-body quantum systems enable major advances toward functional quantum materials and their deployment. The advent of quantum computing brings new possibilities for eliminating the exponential complexity that has stymied simulation of correlated quantum systems on high-performance classical computers. Here, we review new algorithms and computational approaches to predict and understand the behavior of correlated quantum matter. The strongly interdisciplinary nature of the topics covered necessitates a common language to integrate ideas from these fields. We aim to provide this common language while weaving together fields across electronic structure theory, quantum electrodynamics, algorithm design, and open quantum systems. Our Review is timely in presenting the state-of-the-art in the field toward algorithms with nonexponential complexity for correlated quantum matter with applications in grand-challenge problems. Looking to the future, at the intersection of quantum information science and algorithms for correlated quantum matter, we envision seminal advances in predicting many-body quantum states and describing excitonic quantum matter and large-scale entangled states, a better understanding of high-temperature superconductivity, and quantifying open quantum system dynamics.
Discoveries in quantum materials, which are characterized by the strongly quantum-mechanical nature of electrons and atoms, have revealed exotic properties that arise from correlations. It is the promise of quantum materials for quantum information science superimposed with the potential of new computational quantum algorithms to discover new quantum materials that inspires this Review. We anticipate that quantum materials to be discovered and developed in the next years will transform the areas of quantum information processing including communication, storage, and computing. Simultaneously, efforts toward developing new quantum algorithmic approaches for quantum simulation and advanced calculation methods for many-body quantum systems enable major advances toward functional quantum materials and their deployment. The advent of quantum computing brings new possibilities for eliminating the exponential complexity that has stymied simulation of correlated quantum systems on high-performance classical computers. Here, we review new algorithms and computational approaches to predict and understand the behavior of correlated quantum matter. The strongly interdisciplinary nature of the topics covered necessitates a common language to integrate ideas from these fields. We aim to provide this common language while weaving together fields across electronic structure theory, quantum electrodynamics, algorithm design, and open quantum systems. Our Review is timely in presenting the state-of-the-art in the field toward algorithms with nonexponential complexity for correlated quantum matter with applications in grand-challenge problems. Looking to the future, at the intersection of quantum information science and algorithms for correlated quantum matter, we envision seminal advances in predicting many-body quantum states and describing excitonic quantum matter and large-scale entangled states, a better understanding of high-temperature superconductivity, and quantifying open quantum system dynamics.
Quantum matter, the research field studying phases of matter whose properties are intrinsically quantum mechanical, draws from areas as diverse as hard condensed matter physics, materials science, statistical mechanics, quantum information, quantum gravity, and large-scale numerical simulations. Recently, researchers interested in quantum matter and strongly correlated quantum systems have turned their attention to the algorithms underlying modern machine learning with an eye on making progress in their fields. Here we provide a short review on the recent development and adaptation of machine learning ideas for the purpose advancing research in quantum matter, including ideas ranging from algorithms that recognize conventional and topological states of matter in synthetic experimental data, to representations of quantum states in terms of neural networks and their applications to the simulation and control of quantum systems. We discuss the outlook for future developments in areas at the intersection between machine learning and quantum many-body physics.
Quantum many-body calculation methods, including exact diagonalization, quantum Monte Carlo, density matrix and tensor renormalization, and dynamic mean field theory, as well as emerging methods harnessing the power of artificial intelligence and quantum computing, can be used to accurately and efficiently calculate the physical properties of correlated quantum many-body systems. The quantum particles in the interacting, non-perturbative many-body system are highly entangled, and the mean field theory often lacks sufficient accuracy or may even break down for certain problems. It is thus very necessary to develop new methods for studying the exotic states and emergent phenomena in correlated systems, such as high-temperature superconductivity and frustrated quantum magnetism. Recently, the rapid progress in the field of many-body calculation has shown the characteristics of interdisciplinary cross, and there is increasingly significant interplay and integration with machine learning, materials science, quantum simulation and computation, among other fields. This paper outlines the brief history of many-body calculations, major approaches and their current status, as well as main challenges in this field.
As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a theoretical possibility, recent advances in hardware mean that quantum computing devices now exist that can carry out quantum computation on a limited scale. Thus, it is now a real possibility, and of central importance at this time, to assess the potential impact of quantum computers on real problems of interest. One of the earliest and most compelling applications for quantum computers is Feynman's idea of simulating quantum systems with many degrees of freedom. Such systems are found across chemistry, physics, and materials science. The particular way in which quantum computing extends classical computing means that one cannot expect arbitrary simulations to be sped up by a quantum computer, thus one must carefully identify areas where quantum advantage may be achieved. In this review, we briefly describe central problems in chemistry and materials science, in areas of electronic structure, quantum statistical mechanics, and quantum dynamics that are of potential interest for solution on a quantum computer. We then take a detailed snapshot of current progress in quantum algorithms for ground-state, dynamics, and thermal-state simulation and analyze their strengths and weaknesses for future developments.
Advances in quantum information science (QIS) are providing transformative insights into the complexity of quantum many-body systems, potentially defining new frontiers in nuclear and high-energy physics. This review explores how QIS-derived techniques are fostering new analytic frameworks and algorithms - both classical and quantum - to tackle (some of the) present barriers to discovery in fundamental physics, with applicability to other science domains. We highlight how these techniques are shedding new light on the structure and dynamics of hadrons, nuclei, matter in extreme conditions, and beyond. Importantly, they are expected to play an essential role in the development of large-scale quantum simulations of such systems, particularly in setting the balance among quantum and classical computational resources.
Quantum computing introduces a revolutionary approach to solving problems that are computationally beyond the reach of classical systems. Among its most promising applications is the simulation of many-body systems, where strong particle interactions lead to complex quantum behaviors. Traditional computational techniques often fail due to exponential resource requirements, but quantum simulators can efficiently model these interactions through entanglement and superposition. Recent advances in superconducting qubits, trapped ions, and photonic quantum devices have enabled small- scale experimental demonstrations of spin models, Hubbard systems, and correlated electron dynamics. These developments offer new insights into condensed matter physics and quantum phase transitions. As quantum technologies continue to evolve, they hold the potential to transform the study of materials, superconductivity, and other many-body phenomena with remarkable precision and scalability.
Quantum information science is entering a second phase, the Quantum Evolution 2.0, in which the challenge has shifted from demonstrating coherent control of individual quantum states to building scalable multi-qubit processors and networks. This transition places materials science at the center of the field. Across superconducting circuits, quantum defects, quantum photonic devices, and emerging materials platforms, including two-dimensional materials and heterostructures, performance is now limited less by device design than by poorly controlled surfaces, buried interfaces, and defects whose atomic identities remain incompletely known. This review surveys the materials challenges of these quantum platforms together with the characterization methods needed to resolve them. For each platform we identify the dominant decoherence mechanisms, the current state of materials understanding, and the most pressing open materials problems. A cross-platform comparison then reveals a shared structure-coherence problem. The implicated material chemistry recurs across platforms, involving light elements in disordered or buried environments, yet no platform can quantitatively connect a specific atomic-scale structure to a measured change in coherence. We close by identifying three needs, mechanistic understanding of decoherence at the atomistic level, high-throughput proxy metrics predictive of device performance, and characterization tools built for quantum materials, whose resolution would advance coherence, scalability, and integration across all platforms.