Large-scale variational quantum algorithms are widely recognized as a potential pathway to achieve practical quantum advantages. However, the presence of quantum noise might suppress and undermine these advantages, which blurs the boundaries of classical simulability. To gain further clarity on this matter, we present a novel polynomial-scale method based on the path integral of observable's backpropagation on Pauli paths (OBPPP). This method efficiently approximates expectation values of operators in variational quantum algorithms with bounded truncation error in the presence of single-qubit Pauli noise. Theoretically, we rigorously prove: (i) For a constant minimal nonzero noise rate γ, OBPPP's time and space complexity exhibit a polynomial relationship with the number of qubits n, the circuit depth L. (ii) For variable γ, in scenarios where more than two nonzero noise factors exist, the complexity remains Poly(n,L) if γ exceeds 1/logL, but grows exponential with L when γ falls below 1/L. Numerically, we conduct classical simulations of IBM's zero-noise extrapolated experimental results on the 127-qubit Eagle processor [Y. Kim et al., Evidence for the utility of quantum computing before fault tolerance, Nature (London) 618, 500 (2023).NATUAS0028-083610.1038/s41586-023-06096-3]. Our method attains higher accuracy and faster runtime compared to the quantum device. Furthermore, our approach allows us to simulate noisy outcomes, enabling accurate reproduction of IBM's unmitigated results that directly correspond to raw experimental observations. Our research reveals the vital role of noise in classical simulations and the derived method is general in computing the expected value for a broad class of quantum circuits and can be applied in the verification of quantum computers.
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Spectrochim Acta A Mol Biomol Spectrosc
January 2025
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 China. Electronic address:
The line list is essential for accurately modeling various astrophysical phenomena, such as stellar photospheres and atmospheres of extrasolar planets. This paper introduces a new line database for the PS molecule spanning from the ultraviolet to the infrared regions, covering wavenumbers up to 45000 cm and containing over ten million transitions between 150,458 states with total angular momentum J < 160. Accurate line intensities for rotational, vibrational and electronic transitions are generated by using the general purpose variational code DUO.
View Article and Find Full Text PDFMolecules
December 2024
Grupo de Informação Quântica e Física Estatística, Centro de Ciências Exatas e das Tecnologias, Universidade Federal do Oeste da Bahia, Campus Reitor Edgard Santos, Rua Bertioga, 892, Morada Nobre I, Barreiras 47810-059, BA, Brazil.
The Variational Quantum Eigensolver (VQE) is a hybrid algorithm that combines quantum and classical computing to determine the ground-state energy of molecular systems. In this context, this study applies VQE to investigate the ground state of protocatechuic acid, analyzing its performance with various Ansatzes and active spaces. Subsequently, all VQE results were compared to those obtained with the CISD and FCI methods.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
Traditionally, excitation energies in coupled-cluster (CC) theory have been calculated by solving the CC Jacobian eigenvalue equation. However, based on our recent work [Jørgensen et al., Sci.
View Article and Find Full Text PDFNat Commun
January 2025
Quantum Research Center, Technology Innovation Institute, Abu Dhabi, UAE.
Quantum computers hold the promise of more efficient combinatorial optimization solvers, which could be game-changing for a broad range of applications. However, a bottleneck for materializing such advantages is that, in order to challenge classical algorithms in practice, mainstream approaches require a number of qubits prohibitively large for near-term hardware. Here we introduce a variational solver for MaxCut problems over binary variables using only n qubits, with tunable k > 1.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States.
Hydrogen-atom transfer is crucial in a myriad of chemical and biological processes, yet the accurate and efficient description of hydrogen-atom transfer reactions and kinetic isotope effects remains challenging due to significant quantum effects on hydrogenic motion, especially tunneling and zero-point energy. In this paper, we combine transition state theory (TST) with the recently developed constrained nuclear-electronic orbital (CNEO) theory to propose a new transition state theory denoted CNEO-TST. We use CNEO-TST with CNEO density functional theory (CNEO-DFT) to predict reaction rate constants for two prototypical gas-phase hydrogen-atom transfer reactions and their deuterated isotopologic reactions.
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