Refining resource estimation for the quantum computation of vibrational molecular spectra through Trotter error analysis
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...
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| Format: | Article |
| Language: | English |
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Verein zur Förderung des Open Access Publizierens in den Quantenwissenschaften
2025-02-01
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| Series: | Quantum |
| Online Access: | https://quantum-journal.org/papers/q-2025-02-11-1630/pdf/ |
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| author | Dimitar Trenev Pauline J Ollitrault Stuart M. Harwood Tanvi P. Gujarati Sumathy Raman Antonio Mezzacapo Sarah Mostame |
| author_facet | Dimitar Trenev Pauline J Ollitrault Stuart M. Harwood Tanvi P. Gujarati Sumathy Raman Antonio Mezzacapo Sarah Mostame |
| author_sort | Dimitar Trenev |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-9b2281cc384148df8ef1a4c0354e4dcf |
| institution | Kabale University |
| issn | 2521-327X |
| language | English |
| publishDate | 2025-02-01 |
| publisher | Verein zur Förderung des Open Access Publizierens in den Quantenwissenschaften |
| record_format | Article |
| series | Quantum |
| spelling | doaj-art-9b2281cc384148df8ef1a4c0354e4dcf2025-02-11T17:01:18ZengVerein zur Förderung des Open Access Publizierens in den QuantenwissenschaftenQuantum2521-327X2025-02-019163010.22331/q-2025-02-11-163010.22331/q-2025-02-11-1630Refining resource estimation for the quantum computation of vibrational molecular spectra through Trotter error analysisDimitar TrenevPauline J OllitraultStuart M. HarwoodTanvi P. GujaratiSumathy RamanAntonio MezzacapoSarah MostameAccurate 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.https://quantum-journal.org/papers/q-2025-02-11-1630/pdf/ |
| spellingShingle | Dimitar Trenev Pauline J Ollitrault Stuart M. Harwood Tanvi P. Gujarati Sumathy Raman Antonio Mezzacapo Sarah Mostame Refining resource estimation for the quantum computation of vibrational molecular spectra through Trotter error analysis Quantum |
| title | Refining resource estimation for the quantum computation of vibrational molecular spectra through Trotter error analysis |
| title_full | Refining resource estimation for the quantum computation of vibrational molecular spectra through Trotter error analysis |
| title_fullStr | Refining resource estimation for the quantum computation of vibrational molecular spectra through Trotter error analysis |
| title_full_unstemmed | Refining resource estimation for the quantum computation of vibrational molecular spectra through Trotter error analysis |
| title_short | Refining resource estimation for the quantum computation of vibrational molecular spectra through Trotter error analysis |
| title_sort | refining resource estimation for the quantum computation of vibrational molecular spectra through trotter error analysis |
| url | https://quantum-journal.org/papers/q-2025-02-11-1630/pdf/ |
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