Which options exist for NISQ-friendly linear response formulations?

Research output: Working paper › Preprint › Research

Standard

Which options exist for NISQ-friendly linear response formulations? / Ziems, Karl Michael; Kjellgren, Erik Rosendahl; Reinholdt, Peter; Jensen, Phillip Wagner Kastberg; Sauer, Stephan P. A.; Kongsted, Jacob; Coriani, Sonia.

arxiv.org, 2023.

Research output: Working paper › Preprint › Research

Harvard

Ziems, KM, Kjellgren, ER, Reinholdt, P, Jensen, PWK, Sauer, SPA, Kongsted, J & Coriani, S 2023 'Which options exist for NISQ-friendly linear response formulations?' arxiv.org. https://doi.org/10.48550/arXiv.2312.13937

APA

Ziems, K. M., Kjellgren, E. R., Reinholdt, P., Jensen, P. W. K., Sauer, S. P. A., Kongsted, J., & Coriani, S. (2023). Which options exist for NISQ-friendly linear response formulations? arxiv.org. https://doi.org/10.48550/arXiv.2312.13937

Vancouver

Ziems KM, Kjellgren ER, Reinholdt P, Jensen PWK, Sauer SPA, Kongsted J et al. Which options exist for NISQ-friendly linear response formulations? arxiv.org. 2023 Dec 21. https://doi.org/10.48550/arXiv.2312.13937

Author

Ziems, Karl Michael ; Kjellgren, Erik Rosendahl ; Reinholdt, Peter ; Jensen, Phillip Wagner Kastberg ; Sauer, Stephan P. A. ; Kongsted, Jacob ; Coriani, Sonia. / Which options exist for NISQ-friendly linear response formulations?. arxiv.org, 2023.

Bibtex

@techreport{5861bf920a3e4f5fa114f7ef79e38b9d,
title = "Which options exist for NISQ-friendly linear response formulations?",
abstract = "Linear response (LR) theory is a powerful tool in classic quantum chemistry crucial to understanding photo-induced processes in chemistry and biology. However, performing simulations for large systems and in the case of strong electron correlation remains challenging. Quantum computers are poised to facilitate the simulation of such systems, and recently, a quantum linear response formulation (qLR) was introduced. To apply qLR to near-term quantum computers beyond a minimal basis set, we here introduce a resource-efficient qLR theory using a truncated active-space version of the multi-configurational self-consistent field LR ansatz. Therein, we investigate eight different near-term qLR formalisms that utilize novel operator transformations that allow the qLR equations to be performed on near-term hardware. Simulating excited state potential energy curves and absorption spectra for various test cases, we identify two promising candidates dubbed ``proj LRSD'' and ``all-proj LRSD''.",
keywords = "Faculty of Science, Quantum Computing, linear response theory, Excitation Energy, mult-iconfigurational self-consistent field",
author = "Ziems, {Karl Michael} and Kjellgren, {Erik Rosendahl} and Peter Reinholdt and Jensen, {Phillip Wagner Kastberg} and Sauer, {Stephan P. A.} and Jacob Kongsted and Sonia Coriani",
year = "2023",
month = dec,
day = "21",
doi = "10.48550/arXiv.2312.13937",
language = "English",
volume = "2312.13937",
publisher = "arxiv.org",
type = "WorkingPaper",
institution = "arxiv.org",

}

RIS

TY - UNPB

T1 - Which options exist for NISQ-friendly linear response formulations?

AU - Ziems, Karl Michael

AU - Kjellgren, Erik Rosendahl

AU - Reinholdt, Peter

AU - Jensen, Phillip Wagner Kastberg

AU - Sauer, Stephan P. A.

AU - Kongsted, Jacob

AU - Coriani, Sonia

PY - 2023/12/21

Y1 - 2023/12/21

N2 - Linear response (LR) theory is a powerful tool in classic quantum chemistry crucial to understanding photo-induced processes in chemistry and biology. However, performing simulations for large systems and in the case of strong electron correlation remains challenging. Quantum computers are poised to facilitate the simulation of such systems, and recently, a quantum linear response formulation (qLR) was introduced. To apply qLR to near-term quantum computers beyond a minimal basis set, we here introduce a resource-efficient qLR theory using a truncated active-space version of the multi-configurational self-consistent field LR ansatz. Therein, we investigate eight different near-term qLR formalisms that utilize novel operator transformations that allow the qLR equations to be performed on near-term hardware. Simulating excited state potential energy curves and absorption spectra for various test cases, we identify two promising candidates dubbed ``proj LRSD'' and ``all-proj LRSD''.

AB - Linear response (LR) theory is a powerful tool in classic quantum chemistry crucial to understanding photo-induced processes in chemistry and biology. However, performing simulations for large systems and in the case of strong electron correlation remains challenging. Quantum computers are poised to facilitate the simulation of such systems, and recently, a quantum linear response formulation (qLR) was introduced. To apply qLR to near-term quantum computers beyond a minimal basis set, we here introduce a resource-efficient qLR theory using a truncated active-space version of the multi-configurational self-consistent field LR ansatz. Therein, we investigate eight different near-term qLR formalisms that utilize novel operator transformations that allow the qLR equations to be performed on near-term hardware. Simulating excited state potential energy curves and absorption spectra for various test cases, we identify two promising candidates dubbed ``proj LRSD'' and ``all-proj LRSD''.

KW - Faculty of Science

KW - Quantum Computing

KW - linear response theory

KW - Excitation Energy

KW - mult-iconfigurational self-consistent field

U2 - 10.48550/arXiv.2312.13937

DO - 10.48550/arXiv.2312.13937

M3 - Preprint

VL - 2312.13937

BT - Which options exist for NISQ-friendly linear response formulations?

PB - arxiv.org

ER -

ID: 377060563