Divergences in classical and quantum linear response and equation of motion formulations

Publikation: Working paper › Preprint › Forskning

Standard

Divergences in classical and quantum linear response and equation of motion formulations. / Kjellgren, Erik Rosendahl; Reinholdt, Peter; Ziems, Karl Michael; Sauer, Stephan P. A.; Coriani, Sonia; Kongsted, Jacob.

arxiv.org, 2024.

Publikation: Working paper › Preprint › Forskning

Harvard

Kjellgren, ER, Reinholdt, P, Ziems, KM, Sauer, SPA, Coriani, S & Kongsted, J 2024 'Divergences in classical and quantum linear response and equation of motion formulations' arxiv.org. https://doi.org/10.48550/arXiv.2406.17141

APA

Kjellgren, E. R., Reinholdt, P., Ziems, K. M., Sauer, S. P. A., Coriani, S., & Kongsted, J. (2024). Divergences in classical and quantum linear response and equation of motion formulations. arxiv.org. https://doi.org/10.48550/arXiv.2406.17141

Vancouver

Kjellgren ER, Reinholdt P, Ziems KM, Sauer SPA, Coriani S, Kongsted J. Divergences in classical and quantum linear response and equation of motion formulations. arxiv.org. 2024 jun. 24. https://doi.org/10.48550/arXiv.2406.17141

Author

Kjellgren, Erik Rosendahl ; Reinholdt, Peter ; Ziems, Karl Michael ; Sauer, Stephan P. A. ; Coriani, Sonia ; Kongsted, Jacob. / Divergences in classical and quantum linear response and equation of motion formulations. arxiv.org, 2024.

Bibtex

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title = "Divergences in classical and quantum linear response and equation of motion formulations",
abstract = "Calculating molecular properties using quantum devices can be done through the quantum linear response (qLR) or, equivalently, the quantum equation of motion (qEOM) formulations. Different parameterizations of qLR and qEOM are available, namely naive, projected, self-consistent, and state-transfer. In the naive and projected parameterizations, the metric is not the identity, and we show that it depends on the redundant orbital rotations. This dependency may lead to divergences in the excitation energies for certain choices of the redundant orbital rotation parameters in an idealized noise-less setting. Further, this leads to significant variance when calculations include statistical noise from finite quantum sampling.",
keywords = "Faculty of Science, Qunatum Computing, linear response theory, excitation energies",
author = "Kjellgren, {Erik Rosendahl} and Peter Reinholdt and Ziems, {Karl Michael} and Sauer, {Stephan P. A.} and Sonia Coriani and Jacob Kongsted",
year = "2024",
month = jun,
day = "24",
doi = "10.48550/arXiv.2406.17141",
language = "English",
volume = "2406.17141",
publisher = "arxiv.org",
type = "WorkingPaper",
institution = "arxiv.org",

}

RIS

TY - UNPB

T1 - Divergences in classical and quantum linear response and equation of motion formulations

AU - Kjellgren, Erik Rosendahl

AU - Reinholdt, Peter

AU - Ziems, Karl Michael

AU - Sauer, Stephan P. A.

AU - Coriani, Sonia

AU - Kongsted, Jacob

PY - 2024/6/24

Y1 - 2024/6/24

N2 - Calculating molecular properties using quantum devices can be done through the quantum linear response (qLR) or, equivalently, the quantum equation of motion (qEOM) formulations. Different parameterizations of qLR and qEOM are available, namely naive, projected, self-consistent, and state-transfer. In the naive and projected parameterizations, the metric is not the identity, and we show that it depends on the redundant orbital rotations. This dependency may lead to divergences in the excitation energies for certain choices of the redundant orbital rotation parameters in an idealized noise-less setting. Further, this leads to significant variance when calculations include statistical noise from finite quantum sampling.

AB - Calculating molecular properties using quantum devices can be done through the quantum linear response (qLR) or, equivalently, the quantum equation of motion (qEOM) formulations. Different parameterizations of qLR and qEOM are available, namely naive, projected, self-consistent, and state-transfer. In the naive and projected parameterizations, the metric is not the identity, and we show that it depends on the redundant orbital rotations. This dependency may lead to divergences in the excitation energies for certain choices of the redundant orbital rotation parameters in an idealized noise-less setting. Further, this leads to significant variance when calculations include statistical noise from finite quantum sampling.

KW - Faculty of Science

KW - Qunatum Computing

KW - linear response theory

KW - excitation energies

U2 - 10.48550/arXiv.2406.17141

DO - 10.48550/arXiv.2406.17141

M3 - Preprint

VL - 2406.17141

BT - Divergences in classical and quantum linear response and equation of motion formulations

PB - arxiv.org

ER -

ID: 395829276