Beyond Unitary Quantum Simulation: Open-System Approaches to Quantum Chemistry toward Quantum Advantage

• URL: http://arxiv.org/abs/2605.15277v1
• Date: Thu, 14 May 2026 18:00:04 GMT
• Title: Beyond Unitary Quantum Simulation: Open-System Approaches to Quantum Chemistry toward Quantum Advantage
• Abstract summary: We discuss a broader perspective motivated by the observation that naturally occurring quantum systems are rarely isolated.<n>We first examine what is and is not known about exponential quantum advantage in chemistry, emphasizing that coherent Hamiltonian simulation provides the clearest formal case for speed-up.<n>We then discuss how dissipation might ideally be integrated into quantum chemistry on a fault-tolerant quantum computer.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Quantum simulation is widely regarded as one of the most promising routes to genuine quantum advantage, yet most existing approaches to quantum chemistry are formulated in terms of closed-system, unitary dynamics and ground-state preparation within the Born--Oppenheimer approximation. In this review, we discuss a broader perspective motivated by the observation that naturally occurring quantum systems are rarely isolated and often reach physically relevant states only through relaxation, decoherence, and thermalization. We first examine what is and is not known about exponential quantum advantage in chemistry, emphasizing that coherent Hamiltonian simulation provides the clearest formal case for speed-up, while many open questions remain for realistic problems. We then discuss how dissipation might ideally be integrated into quantum chemistry on a fault-tolerant quantum computer, using recent proposals for chemically motivated dynamical simulation as a guiding vision. More generally, we highlight the practical appeal of this approach to enhancing the robustness of quantum algorithms.

Related papers

• Digital quantum simulation of many-body systems: Making the most of intermediate-scale, noisy quantum computers [51.56484100374058]
  This thesis is centered around simulating quantum dynamics on quantum devices.<n>We present an overview of the most relevant quantum algorithms for quantum dynamics.<n>We identify relevant problems within quantum dynamics that could benefit from quantum simulation in the near future.
  arXiv  Detail & Related papers  (2025-08-29T10:37:19Z)
• A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits [15.77466323653959]
  The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance.<n>We highlight near-term opportunities in algorithm and software design, discuss chemical problems suited to quantum acceleration, and propose strategic roadmaps and collaborative pathways for advancing practical quantum utility in quantum chemistry.
  arXiv  Detail & Related papers  (2025-06-24T06:02:25Z)
• Superconducting Quantum Simulation for Many-Body Physics beyond Equilibrium [0.0]
  We review the basic concepts of superconducting quantum simulation and their recent experimental progress. We discuss the prospects of quantum simulation experiments to truly solve open problems in nonequilibrium many-body systems.
  arXiv  Detail & Related papers  (2024-10-16T08:27:01Z)
• Quantum Equilibrium Propagation for efficient training of quantum systems based on Onsager reciprocity [0.0]
  Equilibrium propagation (EP) is a procedure that has been introduced and applied to classical energy-based models which relax to an equilibrium. Here, we show a direct connection between EP and Onsager reciprocity and exploit this to derive a quantum version of EP. This can be used to optimize loss functions that depend on the expectation values of observables of an arbitrary quantum system.
  arXiv  Detail & Related papers  (2024-06-10T17:22:09Z)
• Quantum data learning for quantum simulations in high-energy physics [55.41644538483948]
  We explore the applicability of quantum-data learning to practical problems in high-energy physics. We make use of ansatz based on quantum convolutional neural networks and numerically show that it is capable of recognizing quantum phases of ground states. The observation of non-trivial learning properties demonstrated in these benchmarks will motivate further exploration of the quantum-data learning architecture in high-energy physics.
  arXiv  Detail & Related papers  (2023-06-29T18:00:01Z)
• Unraveling the Mystery of Quantum Measurement with A New Space-Time Approach to Relativistic Quantum Mechanics [9.116661570248171]
  Quantum measurement is a fundamental concept in the field of quantum mechanics. Despite its significance, four fundamental issues continue to pose significant challenges to the broader application of quantum measurement. We employ a new space-time approach to relativistic quantum mechanics to address these issues systematically.
  arXiv  Detail & Related papers  (2023-06-01T13:25:08Z)
• Quantum Thermal State Preparation [39.91303506884272]
  We introduce simple continuous-time quantum Gibbs samplers for simulating quantum master equations. We construct the first provably accurate and efficient algorithm for preparing certain purified Gibbs states. Our algorithms' costs have a provable dependence on temperature, accuracy, and the mixing time.
  arXiv  Detail & Related papers  (2023-03-31T17:29:56Z)
• Universality of critical dynamics with finite entanglement [68.8204255655161]
  We study how low-energy dynamics of quantum systems near criticality are modified by finite entanglement. Our result establishes the precise role played by entanglement in time-dependent critical phenomena.
  arXiv  Detail & Related papers  (2023-01-23T19:23:54Z)
• Anticipative measurements in hybrid quantum-classical computation [68.8204255655161]
  We present an approach where the quantum computation is supplemented by a classical result. Taking advantage of its anticipation also leads to a new type of quantum measurements, which we call anticipative. In an anticipative quantum measurement the combination of the results from classical and quantum computations happens only in the end.
  arXiv  Detail & Related papers  (2022-09-12T15:47:44Z)
• Ab initio Quantum Simulation of Strongly Correlated Materials with Quantum Embedding [0.5872014229110214]
  ab initio simulation of solid-state materials on quantum computers is still in its early stage. We introduce an orbital-based multi-fragment approach on top of the periodic density matrix embedding theory. Our results suggest that quantum embedding combined with a chemically intuitive fragmentation can greatly advance quantum simulation of realistic materials.
  arXiv  Detail & Related papers  (2022-09-07T15:02:01Z)
• Recompilation-enhanced simulation of electron-phonon dynamics on IBM Quantum computers [62.997667081978825]
  We consider the absolute resource cost for gate-based quantum simulation of small electron-phonon systems. We perform experiments on IBM quantum hardware for both weak and strong electron-phonon coupling. Despite significant device noise, through the use of approximate circuit recompilation we obtain electron-phonon dynamics on current quantum computers comparable to exact diagonalisation.
  arXiv  Detail & Related papers  (2022-02-16T19:00:00Z)
• Imaginary Time Propagation on a Quantum Chip [50.591267188664666]
  Evolution in imaginary time is a prominent technique for finding the ground state of quantum many-body systems. We propose an algorithm to implement imaginary time propagation on a quantum computer.
  arXiv  Detail & Related papers  (2021-02-24T12:48:00Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.