Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing

Research output: Working paper › Preprint › Research

Standard

Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing. / Jensen, Phillip Wagner Kastberg; Kjellgren, Erik Rosendahl; Reinholdt, Peter; Ziems, Karl Michael; Coriani, Sonia; Kongsted, Jacob; Sauer, Stephan P. A.

arxiv.org, 2023.

Research output: Working paper › Preprint › Research

Harvard

Jensen, PWK, Kjellgren, ER, Reinholdt, P, Ziems, KM, Coriani, S, Kongsted, J & Sauer, SPA 2023 'Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing' arxiv.org. https://doi.org/10.48550/arXiv.2312.12386

APA

Jensen, P. W. K., Kjellgren, E. R., Reinholdt, P., Ziems, K. M., Coriani, S., Kongsted, J., & Sauer, S. P. A. (2023). Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing. arxiv.org. https://doi.org/10.48550/arXiv.2312.12386

Vancouver

Jensen PWK, Kjellgren ER, Reinholdt P, Ziems KM, Coriani S, Kongsted J et al. Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing. arxiv.org. 2023 Dec 19. https://doi.org/10.48550/arXiv.2312.12386

Author

Jensen, Phillip Wagner Kastberg ; Kjellgren, Erik Rosendahl ; Reinholdt, Peter ; Ziems, Karl Michael ; Coriani, Sonia ; Kongsted, Jacob ; Sauer, Stephan P. A. / Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing. arxiv.org, 2023.

Bibtex

@techreport{d8294d8eddf04f208d26d098b12790b5,
title = "Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing",
abstract = "Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired by the recently developed variants of the quantum counterpart of the equation-of-motion (qEOM) approach and the orbital-optimized variational quantum eigensolver (oo-VQE), we present a quantum algorithm (oo-VQE-qEOM) for the calculation of molecular properties by computing expectation values on a quantum computer. We perform noise-free quantum simulations of BeH2 in the series of STO-3G/6-31G/6-31G* basis sets, H4 and H2O in 6-31G using an active space of four electrons and four spatial orbitals (8 qubits) to evaluate excitation energies, electronic absorption, and for twisted H4, circular dichroism spectra. We demonstrate that the proposed algorithm can reproduce the results of conventional classical CASSCF calculations for these molecular systems.",
keywords = "Faculty of Science, Quantum Computing, linear response theory, excitation energies",
author = "Jensen, {Phillip Wagner Kastberg} and Kjellgren, {Erik Rosendahl} and Peter Reinholdt and Ziems, {Karl Michael} and Sonia Coriani and Jacob Kongsted and Sauer, {Stephan P. A.}",
year = "2023",
month = dec,
day = "19",
doi = "10.48550/arXiv.2312.12386",
language = "English",
volume = "2312.12386",
publisher = "arxiv.org",
type = "WorkingPaper",
institution = "arxiv.org",

}

RIS

TY - UNPB

T1 - Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing

AU - Jensen, Phillip Wagner Kastberg

AU - Kjellgren, Erik Rosendahl

AU - Reinholdt, Peter

AU - Ziems, Karl Michael

AU - Coriani, Sonia

AU - Kongsted, Jacob

AU - Sauer, Stephan P. A.

PY - 2023/12/19

Y1 - 2023/12/19

N2 - Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired by the recently developed variants of the quantum counterpart of the equation-of-motion (qEOM) approach and the orbital-optimized variational quantum eigensolver (oo-VQE), we present a quantum algorithm (oo-VQE-qEOM) for the calculation of molecular properties by computing expectation values on a quantum computer. We perform noise-free quantum simulations of BeH2 in the series of STO-3G/6-31G/6-31G* basis sets, H4 and H2O in 6-31G using an active space of four electrons and four spatial orbitals (8 qubits) to evaluate excitation energies, electronic absorption, and for twisted H4, circular dichroism spectra. We demonstrate that the proposed algorithm can reproduce the results of conventional classical CASSCF calculations for these molecular systems.

AB - Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired by the recently developed variants of the quantum counterpart of the equation-of-motion (qEOM) approach and the orbital-optimized variational quantum eigensolver (oo-VQE), we present a quantum algorithm (oo-VQE-qEOM) for the calculation of molecular properties by computing expectation values on a quantum computer. We perform noise-free quantum simulations of BeH2 in the series of STO-3G/6-31G/6-31G* basis sets, H4 and H2O in 6-31G using an active space of four electrons and four spatial orbitals (8 qubits) to evaluate excitation energies, electronic absorption, and for twisted H4, circular dichroism spectra. We demonstrate that the proposed algorithm can reproduce the results of conventional classical CASSCF calculations for these molecular systems.

KW - Faculty of Science

KW - Quantum Computing

KW - linear response theory

KW - excitation energies

U2 - 10.48550/arXiv.2312.12386

DO - 10.48550/arXiv.2312.12386

M3 - Preprint

VL - 2312.12386

BT - Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing

PB - arxiv.org

ER -

ID: 376454403