Reduced density matrix formulation of quantum linear response

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Reduced density matrix formulation of quantum linear response. / Von Buchwald, Theo Juncker; Ziems, Karl Michael; Kjellgren, Erik Rosendahl; Sauer, Stephan P. A.; Kongsted, Jacob; Coriani, Sonia.

arxiv.org, 2024.

Research output: Working paper › Preprint › Research

Harvard

Von Buchwald, TJ, Ziems, KM, Kjellgren, ER, Sauer, SPA, Kongsted, J & Coriani, S 2024 'Reduced density matrix formulation of quantum linear response' arxiv.org. https://doi.org/10.48550/arXiv.2404.16586

APA

Von Buchwald, T. J., Ziems, K. M., Kjellgren, E. R., Sauer, S. P. A., Kongsted, J., & Coriani, S. (2024). Reduced density matrix formulation of quantum linear response. arxiv.org. https://doi.org/10.48550/arXiv.2404.16586

Vancouver

Von Buchwald TJ, Ziems KM, Kjellgren ER, Sauer SPA, Kongsted J, Coriani S. Reduced density matrix formulation of quantum linear response. arxiv.org. 2024 Apr 25. https://doi.org/10.48550/arXiv.2404.16586

Author

Von Buchwald, Theo Juncker ; Ziems, Karl Michael ; Kjellgren, Erik Rosendahl ; Sauer, Stephan P. A. ; Kongsted, Jacob ; Coriani, Sonia. / Reduced density matrix formulation of quantum linear response. arxiv.org, 2024.

Bibtex

@techreport{8342cd7862ef42b0bfb1e6e8a787c64d,
title = "Reduced density matrix formulation of quantum linear response",
abstract = "The prediction of spectral properties via linear response (LR) theory is an important tool in quantum chemistry for understanding photo-induced processes in molecular systems. With the advances of quantum computing, we recently adapted this method for near-term quantum hardware using a truncated active space approximation with orbital rotation, named quantum linear response (qLR). In an effort to reduce the classic cost of this hybrid approach, we here derive and implement a reduced density matrix (RDM) driven approach of qLR. This allows for the calculation of spectral properties of moderately sized molecules with much larger basis sets than so far possible. We report qLR results for benzene and R-methyloxirane with a cc-pVTZ basis set and study the effect of shot noise on the valence and oxygen K-edge absorption spectra of H2O in the cc-pVTZ basis.",
author = "{Von Buchwald}, {Theo Juncker} and Ziems, {Karl Michael} and Kjellgren, {Erik Rosendahl} and Sauer, {Stephan P. A.} and Jacob Kongsted and Sonia Coriani",
year = "2024",
month = apr,
day = "25",
doi = "10.48550/arXiv.2404.16586",
language = "English",
volume = "2404.16586",
publisher = "arxiv.org",
type = "WorkingPaper",
institution = "arxiv.org",

}

RIS

TY - UNPB

T1 - Reduced density matrix formulation of quantum linear response

AU - Von Buchwald, Theo Juncker

AU - Ziems, Karl Michael

AU - Kjellgren, Erik Rosendahl

AU - Sauer, Stephan P. A.

AU - Kongsted, Jacob

AU - Coriani, Sonia

PY - 2024/4/25

Y1 - 2024/4/25

N2 - The prediction of spectral properties via linear response (LR) theory is an important tool in quantum chemistry for understanding photo-induced processes in molecular systems. With the advances of quantum computing, we recently adapted this method for near-term quantum hardware using a truncated active space approximation with orbital rotation, named quantum linear response (qLR). In an effort to reduce the classic cost of this hybrid approach, we here derive and implement a reduced density matrix (RDM) driven approach of qLR. This allows for the calculation of spectral properties of moderately sized molecules with much larger basis sets than so far possible. We report qLR results for benzene and R-methyloxirane with a cc-pVTZ basis set and study the effect of shot noise on the valence and oxygen K-edge absorption spectra of H2O in the cc-pVTZ basis.

AB - The prediction of spectral properties via linear response (LR) theory is an important tool in quantum chemistry for understanding photo-induced processes in molecular systems. With the advances of quantum computing, we recently adapted this method for near-term quantum hardware using a truncated active space approximation with orbital rotation, named quantum linear response (qLR). In an effort to reduce the classic cost of this hybrid approach, we here derive and implement a reduced density matrix (RDM) driven approach of qLR. This allows for the calculation of spectral properties of moderately sized molecules with much larger basis sets than so far possible. We report qLR results for benzene and R-methyloxirane with a cc-pVTZ basis set and study the effect of shot noise on the valence and oxygen K-edge absorption spectra of H2O in the cc-pVTZ basis.

U2 - 10.48550/arXiv.2404.16586

DO - 10.48550/arXiv.2404.16586

M3 - Preprint

VL - 2404.16586

BT - Reduced density matrix formulation of quantum linear response

PB - arxiv.org

ER -

ID: 389922278