Quantum machine learning for chemistry and physics

Chemical Society Reviews, Journal Year: 2022, Volume and Issue: 51(15), P. 6475 - 6573

Published: Jan. 1, 2022

Machine learning (ML) has emerged into formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation automated predictive behavior. In recent years, it is safe to conclude that ML and its close cousin deep (DL) have ushered unprecedented developments in all areas physical sciences especially chemistry. Not only classical variants , even those trainable on near-term quantum hardwares been developed promising outcomes. Such algorithms revolutionzed material design performance photo-voltaics, electronic structure calculations ground excited states correlated matter, computation force-fields potential energy surfaces informing chemical reaction dynamics, reactivity inspired rational strategies drug designing classification phases matter accurate identification emergent criticality. this review we shall explicate subset such topics delineate contributions made by both computing enhanced machine over past few years. We not present brief overview well-known techniques also highlight their using statistical insight. The foster exposition aforesaid empower promote cross-pollination among future-research chemistry which can benefit from turn potentially accelerate growth algorithms.

Language: Английский

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Molecular Quantum Dynamics: A Quantum Computing Perspective

Accounts of Chemical Research, Journal Year: 2021, Volume and Issue: 54(23), P. 4229 - 4238

Published: Nov. 17, 2021

ConspectusSimulating molecular dynamics (MD) within a comprehensive quantum framework has been long-standing challenge in computational chemistry. An exponential scaling of cost renders solving the time dependent Schrödinger equation (TDSE) Hamiltonian, including both electronic and nuclear degrees freedom (DOFs), as well their couplings, infeasible for more than few DOFs. In Born-Oppenheimer (BO), or adiabatic, picture, parts wave function are decoupled treated separately. Within this framework, evolves along potential energy surfaces (PESs) computed solutions to parametrized This approximation, together with increasingly elaborate numerical approaches solve (TDSE), enabled treatment up dozens (DOFs). However, particular applications, such photochemistry, BO approximation breaks down. regime non-adiabatic dynamics, full problem electron-nuclear couplings becomes essential, further increasing complexity solution. Although valuable methods multiconfigurational time-dependent Hartree (MCTDH) have proposed solution coupled they remain hampered by an number DOFs difficulty finding universal variational forms.In Account, we present perspective on novel algorithms, aiming alleviate inherent simulation many-body dynamics. particular, focus derivation application algorithms adiabatic which include efficient calculation (PESs). Thereafter, study time-evolution model system consisting two PESs first second quantization. application, discuss recently introduced algorithm evolution wavepacket quantization exploit advantage mapping its spatial grid representation logarithmically many qubits. For demonstration, move review properties alternative namely, (VQA) (based McLachlan principle) conventional Trotter-type Lie-Trotter-Suzuki formula). Both clearly demonstrate favorable compared available classical approaches. clear demonstration context may require implementation these fault-tolerant computers, while near-term, noisy devices is still unclear deserves investigation.

Language: Английский

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Quantum algorithms for quantum dynamics

Nature Computational Science, Journal Year: 2022, Volume and Issue: 3(1), P. 25 - 37

Published: Dec. 30, 2022

Language: Английский

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Imaginary-time evolution using forward and backward real-time evolution with a single ancilla: First-quantized eigensolver algorithm for quantum chemistry

Physical Review Research, Journal Year: 2022, Volume and Issue: 4(3)

Published: Aug. 11, 2022

Imaginary-time evolution (ITE) on a quantum computer is promising formalism for obtaining the ground state of system. The probabilistic ITE (PITE) exploits measurements to implement nonunitary operations, and it can avoid restriction dynamics low-dimensional subspace imposed by variational parameters unlike other types ITE. In this paper, we propose PITE approach that uses only one ancillary qubit. Unlike existing approaches, proposed here constructs, under practical approximation, circuit from forward backward real-time (RTE) gates as black boxes original Hamiltonian. Thus all efficient unitary algorithms RTE be transferred without any modifications. Our used obtain Gibbs at finite temperature partition function. We validate via several illustrative systems where trial states are found converge rapidly states. addition, discuss its applicability chemistry focusing scaling computational cost; leads development framework referred first-quantized eigensolver. nonvariational generic will expand scope computation versatile objectives.

Language: Английский

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Grid-based methods for chemistry simulations on a quantum computer

Science Advances, Journal Year: 2023, Volume and Issue: 9(9)

Published: March 1, 2023

First quantized, grid-based methods for chemistry modelling are a natural and elegant fit quantum computers. However, it is infeasible to use today's prototypes explore the power of this approach, because requires significant number near-perfect qubits. Here we employ exactly-emulated computers with up 36 qubits, execute deep yet resource-frugal algorithms that model 2D 3D atoms single paired particles. A range tasks explored, from ground state preparation energy estimation dynamics scattering ionisation; evaluate various within split-operator QFT (SO-QFT) Hamiltonian simulation paradigm, including protocols previously-described in theoretical papers as well our own novel techniques. While identify certain restrictions caveats, generally method found perform very well; results consistent view first quantized paradigms will be dominant early fault-tolerant computing era onward.

Language: Английский

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Universal Qudit Gate Synthesis for Transmons

PRX Quantum, Journal Year: 2023, Volume and Issue: 4(3)

Published: Aug. 28, 2023

Gate-based quantum computers typically encode and process information in two-dimensional units called qubits. Using d-dimensional qudits instead may offer intrinsic advantages, including more efficient circuit synthesis, problem-tailored encodings embedded error correction. In this work, we design a superconducting qudit-based processor wherein the logical space of transmon qubits is extended to higher-excited levels. We propose universal gate set featuring two-qudit cross-resonance entangling gate, for which predict fidelities beyond 99% d=4 case ququarts with realistic experimental parameters. Furthermore, present decomposition routine that compiles general qudit unitaries into these elementary gates, requiring fewer gates than qubit alternatives. As proof-of-concept applications, numerically demonstrate synthesis SU(16) noisy hardware an error-correction sequence encodes memory ququart protect against pure dephasing noise. conclude control—a valuable extension operational toolbox processing—is within reach current transmon-based architectures has applications near-term long-term hardware.5 MoreReceived 20 December 2022Revised 2 June 2023Accepted 12 July 2023DOI:https://doi.org/10.1103/PRXQuantum.4.030327Published by American Physical Society under terms Creative Commons Attribution 4.0 International license. Further distribution work must maintain attribution author(s) published article's title, journal citation, DOI.Published SocietyPhysics Subject Headings (PhySH)Research AreasQuantum computationQuantum correctionQuantum processingQuantum InformationCondensed Matter, Materials & Applied Physics

Language: Английский

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Observation of Wave-Packet Branching through an Engineered Conical Intersection

Physical Review X, Journal Year: 2023, Volume and Issue: 13(1)

Published: Jan. 26, 2023

Analog quantum simulators, which efficiently represent model systems, have the potential to provide new insight toward naturally occurring phenomena beyond capabilities of classical computers. Incorporating dissipation as a resource unlocks wider range out-of-equilibrium processes such chemical reactions. Here, we operate hybrid qubit-oscillator circuit electrodynamics simulator and nonadiabatic molecular dynamics through conical intersection. We identify dephasing electronic qubit mechanism that drives wave-packet branching when corresponding oscillator undergoes large amplitude motion. Furthermore, directly observe enhanced passes Thus, forces influence reaction can be viewed from perspective measurement backaction in mechanics—there is an effective measurement-induced rate depends on position wave packet relative Our results set groundwork for more complex simulations using offering deeper into role determining macroscopic quantities interest yield reaction.5 MoreReceived 16 May 2022Revised 1 November 2022Accepted 19 December 2022DOI:https://doi.org/10.1103/PhysRevX.13.011008Published by American Physical Society under terms Creative Commons Attribution 4.0 International license. Further distribution this work must maintain attribution author(s) published article's title, journal citation, DOI.Published SocietyPhysics Subject Headings (PhySH)Research AreasQuantum information processing with continuous variablesQuantum simulationQuantum Information

Language: Английский

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Toward quantum simulation of non-Markovian open quantum dynamics: A universal and compact theory

Physical review. A/Physical review, A, Journal Year: 2024, Volume and Issue: 110(3)

Published: Sept. 20, 2024

Language: Английский

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Characterizing Conical Intersections of Nucleobases on Quantum Computers

Journal of Chemical Theory and Computation, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 28, 2025

Hybrid quantum-classical computing algorithms offer significant potential for accelerating the calculation of electronic structure strongly correlated molecules. In this work, we present first quantum simulation conical intersections (CIs) in a biomolecule, cytosine, using superconducting computer. We apply contracted eigensolver (CQE)─with comparisons to conventional variational deflation (VQD)─to compute near-degenerate ground and excited states associated with intersection, key feature governing photostability DNA RNA. The CQE is based on an exact ansatz many-electron molecules absence noise─a critically important property resolving at CIs. Both methods demonstrate promising accuracy when compared diagonalization, even noisy intermediate-scale computers, highlighting their advancing understanding photochemical photobiological processes. ability simulate these critical our knowledge biological processes like repair mutation, implications molecular biology medical research.

Language: Английский

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Approximate real-time evolution operator for potential with one ancillary qubit and application to first-quantized Hamiltonian simulation

Quantum Information Processing, Journal Year: 2025, Volume and Issue: 24(3)

Published: March 12, 2025

Language: Английский

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