Refining resource estimation for the quantum computation of vibrational molecular spectra through Trotter error analysis

Dimitar Trenev; Pauline J Ollitrault; Stuart M. Harwood; Tanvi P. Gujarati; Sumathy Raman; Antonio Mezzacapo; Sarah Mostame

doi:10.22331/q-2025-02-11-1630

Refining resource estimation for the quantum computation of vibrational molecular spectra through Trotter error analysis

Dimitar Trenev¹, Pauline J Ollitrault², Stuart M. Harwood¹, Tanvi P. Gujarati³, Sumathy Raman¹, Antonio Mezzacapo⁴, and Sarah Mostame⁴

¹ExxonMobil Technology and Engineering Company, Annandale, NJ 08801, USA
²IBM Quantum, IBM Research Zurich, Säumerstrasse 4, 8803 Rüschlikon, Switzerland
³IBM Quantum, IBM Research Almaden, San Jose, CA 95120, USA
⁴IBM Quantum, IBM T.J. Watson Research Center, Yorktown Heights, NY 10598, USA

Published:	2025-02-11, volume 9, page 1630
Editor:	Álvaro Alhambra
Eprint:	arXiv:2311.03719v2
Doi:	https://doi.org/10.22331/q-2025-02-11-1630
Citation:	Quantum 9, 1630 (2025).

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Abstract

Accurate simulations of vibrational molecular spectra are expensive on conventional computers. Compared to the electronic structure problem, the vibrational structure problem with quantum computers is less investigated. In this work we accurately estimate quantum resources, such as number of logical qubits and quantum gates, required for vibrational structure calculations on a programmable quantum computer. Our approach is based on quantum phase estimation and focuses on fault-tolerant quantum devices. In addition to asymptotic estimates for generic chemical compounds, we present a more detailed analysis of the quantum resources needed for the simulation of the Hamiltonian arising in the vibrational structure calculation of acetylene-like polyynes of interest. Leveraging nested commutators, we provide an in-depth quantitative analysis of trotter errors compared to the prior investigations. Ultimately, this work serves as a guide for analyzing the potential quantum advantage within vibrational structure simulations.

Popular summary

Quantum computing holds great potential for simulating complex molecular systems and understanding material properties, yet much of the research in the area has been focused primarily on simulating electronic structures. This paper focuses on investigating the quantum resource requirements for simulating vibrational molecular spectra, a less explored but crucial aspect for understanding molecular behavior in various industrial applications as well as in basic science. By employing recent advances in Trotter error analysis techniques, the authors present refined estimates for the number of logical qubits and quantum gates required for fault-tolerant quantum computations of vibrational spectra. A key aspect of this work is the detailed resource evaluation for simulating acetylene-like polyyne molecules, which are essential intermediates in processes such as carbon nanotube production. The authors employ nested commutator techniques to provide a more rigorous analysis of Trotter errors, significantly reducing previous resource estimates. By focusing on practical industrial compounds, this research offers valuable guidance for designing quantum algorithms tailored to real-world applications and is a step forward towards harnessing quantum computing for advanced molecular simulations in energy and materials science.

► BibTeX data

@article{Trenev2025refiningresource,
  doi = {10.22331/q-2025-02-11-1630},
  url = {https://doi.org/10.22331/q-2025-02-11-1630},
  title = {Refining resource estimation for the quantum computation of vibrational molecular spectra through {T}rotter error analysis},
  author = {Trenev, Dimitar and Ollitrault, Pauline J and Harwood, Stuart M. and Gujarati, Tanvi P. and Raman, Sumathy and Mezzacapo, Antonio and Mostame, Sarah},
  journal = {{Quantum}},
  issn = {2521-327X},
  publisher = {{Verein zur F{\"{o}}rderung des Open Access Publizierens in den Quantenwissenschaften}},
  volume = {9},
  pages = {1630},
  month = feb,
  year = {2025}
}

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