Simulating Methylamine Using a Symmetry-Adapted, Qubit Excitation-Based Variational Quantum Eigensolver
Understanding the capabilities of quantum computer devices and computing the required resources to solve realistic tasks remain critical challenges associated with achieving useful quantum computational advantage. We present a study aimed at reducing the quantum resource overhead in quantum chemistr...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-04-01
|
| Series: | Quantum Reports |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2624-960X/7/2/21 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850164584650899456 |
|---|---|
| author | Konstantin M. Makushin Aleksey K. Fedorov |
| author_facet | Konstantin M. Makushin Aleksey K. Fedorov |
| author_sort | Konstantin M. Makushin |
| collection | DOAJ |
| description | Understanding the capabilities of quantum computer devices and computing the required resources to solve realistic tasks remain critical challenges associated with achieving useful quantum computational advantage. We present a study aimed at reducing the quantum resource overhead in quantum chemistry simulations using the variational quantum eigensolver (VQE). Our approach achieves up to a two-orders-of magnitude reduction in the required number of two-qubit operations for variational problem-inspired ansatzes. We propose and analyze optimization strategies that combine various methods, including molecular point-group symmetries, compact excitation circuits, different types of excitation sets, and qubit tapering. To validate the compatibility and accuracy of these strategies, we first test them on small molecules such as LiH and BeH<sub>2</sub>, then apply the most efficient ones to restricted active-space simulations of methylamine. We complete our analysis by computing the resources required for full-valence, active-space simulations of methylamine (26 qubits) and formic acid (28 qubits) molecules. Our best-performing optimization strategy reduces the two-qubit gate count for methylamine from approximately 600,000 to about 12,000 and yields a similar order-of-magnitude improvement for formic acid. This resource analysis represents a valuable step towards the practical use of quantum computers and the development of better methods for optimizing computing resources. |
| format | Article |
| id | doaj-art-f3c3daeecc80434c8b88aba124b80dbe |
| institution | OA Journals |
| issn | 2624-960X |
| language | English |
| publishDate | 2025-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Quantum Reports |
| spelling | doaj-art-f3c3daeecc80434c8b88aba124b80dbe2025-08-20T02:21:57ZengMDPI AGQuantum Reports2624-960X2025-04-01722110.3390/quantum7020021Simulating Methylamine Using a Symmetry-Adapted, Qubit Excitation-Based Variational Quantum EigensolverKonstantin M. Makushin0Aleksey K. Fedorov1Department of Theoretical Physics, Institute of Physics, Kazan Federal University, Kazan 420008, RussiaNational University of Science and Technology “MISIS”, Moscow 119049, RussiaUnderstanding the capabilities of quantum computer devices and computing the required resources to solve realistic tasks remain critical challenges associated with achieving useful quantum computational advantage. We present a study aimed at reducing the quantum resource overhead in quantum chemistry simulations using the variational quantum eigensolver (VQE). Our approach achieves up to a two-orders-of magnitude reduction in the required number of two-qubit operations for variational problem-inspired ansatzes. We propose and analyze optimization strategies that combine various methods, including molecular point-group symmetries, compact excitation circuits, different types of excitation sets, and qubit tapering. To validate the compatibility and accuracy of these strategies, we first test them on small molecules such as LiH and BeH<sub>2</sub>, then apply the most efficient ones to restricted active-space simulations of methylamine. We complete our analysis by computing the resources required for full-valence, active-space simulations of methylamine (26 qubits) and formic acid (28 qubits) molecules. Our best-performing optimization strategy reduces the two-qubit gate count for methylamine from approximately 600,000 to about 12,000 and yields a similar order-of-magnitude improvement for formic acid. This resource analysis represents a valuable step towards the practical use of quantum computers and the development of better methods for optimizing computing resources.https://www.mdpi.com/2624-960X/7/2/21quantum computingquantum chemistryvariational algorithmsvqevariational ansatz |
| spellingShingle | Konstantin M. Makushin Aleksey K. Fedorov Simulating Methylamine Using a Symmetry-Adapted, Qubit Excitation-Based Variational Quantum Eigensolver Quantum Reports quantum computing quantum chemistry variational algorithms vqe variational ansatz |
| title | Simulating Methylamine Using a Symmetry-Adapted, Qubit Excitation-Based Variational Quantum Eigensolver |
| title_full | Simulating Methylamine Using a Symmetry-Adapted, Qubit Excitation-Based Variational Quantum Eigensolver |
| title_fullStr | Simulating Methylamine Using a Symmetry-Adapted, Qubit Excitation-Based Variational Quantum Eigensolver |
| title_full_unstemmed | Simulating Methylamine Using a Symmetry-Adapted, Qubit Excitation-Based Variational Quantum Eigensolver |
| title_short | Simulating Methylamine Using a Symmetry-Adapted, Qubit Excitation-Based Variational Quantum Eigensolver |
| title_sort | simulating methylamine using a symmetry adapted qubit excitation based variational quantum eigensolver |
| topic | quantum computing quantum chemistry variational algorithms vqe variational ansatz |
| url | https://www.mdpi.com/2624-960X/7/2/21 |
| work_keys_str_mv | AT konstantinmmakushin simulatingmethylamineusingasymmetryadaptedqubitexcitationbasedvariationalquantumeigensolver AT alekseykfedorov simulatingmethylamineusingasymmetryadaptedqubitexcitationbasedvariationalquantumeigensolver |