Subspace methods for the simulation of molecular response properties on a quantum computer

Research output: Working paper › Preprint › Research

Standard

Subspace methods for the simulation of molecular response properties on a quantum computer. / Reinholdt, Peter; Kjellgren, Erik Rosendahl; Fuglsbjerg, Juliane Holst; Ziems, Karl Michael; Coriani, Sonia; Sauer, Stephan P. A.; Kongsted, Jacob.

arxiv.org, 2024.

Research output: Working paper › Preprint › Research

Harvard

Reinholdt, P, Kjellgren, ER, Fuglsbjerg, JH, Ziems, KM, Coriani, S, Sauer, SPA & Kongsted, J 2024 'Subspace methods for the simulation of molecular response properties on a quantum computer' arxiv.org. https://doi.org/10.48550/arXiv.2402.12186

APA

Reinholdt, P., Kjellgren, E. R., Fuglsbjerg, J. H., Ziems, K. M., Coriani, S., Sauer, S. P. A., & Kongsted, J. (2024). Subspace methods for the simulation of molecular response properties on a quantum computer. arxiv.org. https://doi.org/10.48550/arXiv.2402.12186

Vancouver

Reinholdt P, Kjellgren ER, Fuglsbjerg JH, Ziems KM, Coriani S, Sauer SPA et al. Subspace methods for the simulation of molecular response properties on a quantum computer. arxiv.org. 2024 Feb 19. https://doi.org/10.48550/arXiv.2402.12186

Author

Reinholdt, Peter ; Kjellgren, Erik Rosendahl ; Fuglsbjerg, Juliane Holst ; Ziems, Karl Michael ; Coriani, Sonia ; Sauer, Stephan P. A. ; Kongsted, Jacob. / Subspace methods for the simulation of molecular response properties on a quantum computer. arxiv.org, 2024.

Bibtex

@techreport{37ea070ef8664b1e838854528dfd5edc,
title = "Subspace methods for the simulation of molecular response properties on a quantum computer",
abstract = "We explore Davidson methods for obtaining excitation energies and other linear response properties within quantum self-consistent linear response (q-sc-LR) theory. Davidson-type methods allow for obtaining only a few selected excitation energies without explicitly constructing the electronic Hessian since they only require the ability to perform Hessian-vector multiplications. We apply the Davidson method to calculate the excitation energies of hydrogen chains (up to H10) and analyze aspects of statistical noise for computing excitation energies on quantum simulators. Additionally, we apply Davidson methods for computing linear response properties such as static polarizabilities for H2, LiH, H2O, OH−, and NH3, and show that unitary coupled cluster outperforms classical projected coupled cluster for molecular systems with strong correlation. Finally, we formulate the Davidson method for damped (complex) linear response, with application to the nitrogen K-edge X-ray absorption of ammonia, and the C6 coefficients of H2, LiH, H2O, OH−, and NH3.",
keywords = "Faculty of Science, Quantum Computing, linear response theory, excitation energies, polarizability",
author = "Peter Reinholdt and Kjellgren, {Erik Rosendahl} and Fuglsbjerg, {Juliane Holst} and Ziems, {Karl Michael} and Sonia Coriani and Sauer, {Stephan P. A.} and Jacob Kongsted",
year = "2024",
month = feb,
day = "19",
doi = "10.48550/arXiv.2402.12186",
language = "English",
volume = "2402.12186",
publisher = "arxiv.org",
type = "WorkingPaper",
institution = "arxiv.org",

}

RIS

TY - UNPB

T1 - Subspace methods for the simulation of molecular response properties on a quantum computer

AU - Reinholdt, Peter

AU - Kjellgren, Erik Rosendahl

AU - Fuglsbjerg, Juliane Holst

AU - Ziems, Karl Michael

AU - Coriani, Sonia

AU - Sauer, Stephan P. A.

AU - Kongsted, Jacob

PY - 2024/2/19

Y1 - 2024/2/19

N2 - We explore Davidson methods for obtaining excitation energies and other linear response properties within quantum self-consistent linear response (q-sc-LR) theory. Davidson-type methods allow for obtaining only a few selected excitation energies without explicitly constructing the electronic Hessian since they only require the ability to perform Hessian-vector multiplications. We apply the Davidson method to calculate the excitation energies of hydrogen chains (up to H10) and analyze aspects of statistical noise for computing excitation energies on quantum simulators. Additionally, we apply Davidson methods for computing linear response properties such as static polarizabilities for H2, LiH, H2O, OH−, and NH3, and show that unitary coupled cluster outperforms classical projected coupled cluster for molecular systems with strong correlation. Finally, we formulate the Davidson method for damped (complex) linear response, with application to the nitrogen K-edge X-ray absorption of ammonia, and the C6 coefficients of H2, LiH, H2O, OH−, and NH3.

AB - We explore Davidson methods for obtaining excitation energies and other linear response properties within quantum self-consistent linear response (q-sc-LR) theory. Davidson-type methods allow for obtaining only a few selected excitation energies without explicitly constructing the electronic Hessian since they only require the ability to perform Hessian-vector multiplications. We apply the Davidson method to calculate the excitation energies of hydrogen chains (up to H10) and analyze aspects of statistical noise for computing excitation energies on quantum simulators. Additionally, we apply Davidson methods for computing linear response properties such as static polarizabilities for H2, LiH, H2O, OH−, and NH3, and show that unitary coupled cluster outperforms classical projected coupled cluster for molecular systems with strong correlation. Finally, we formulate the Davidson method for damped (complex) linear response, with application to the nitrogen K-edge X-ray absorption of ammonia, and the C6 coefficients of H2, LiH, H2O, OH−, and NH3.

KW - Faculty of Science

KW - Quantum Computing

KW - linear response theory

KW - excitation energies

KW - polarizability

U2 - 10.48550/arXiv.2402.12186

DO - 10.48550/arXiv.2402.12186

M3 - Preprint

VL - 2402.12186

BT - Subspace methods for the simulation of molecular response properties on a quantum computer

PB - arxiv.org

ER -

ID: 382855199