Chemical reaction simulator on quantum computers by first quantization—Basic treatment: Theoretical
Quantum computers can potentially simulate quantum-mechanical phenomena, so chemical reactions are a potential application of them. In particular, the time evolution of the wavefunctions should be simulated because chemical reactions are accompanied by structural changes. In this study, to pave the...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2024-12-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0239980 |
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| author | Tatsuya Tomaru Hideo Takahashi Toshiyuki Hirano Saisei Tahara Fumitoshi Sato |
| author_facet | Tatsuya Tomaru Hideo Takahashi Toshiyuki Hirano Saisei Tahara Fumitoshi Sato |
| author_sort | Tatsuya Tomaru |
| collection | DOAJ |
| description | Quantum computers can potentially simulate quantum-mechanical phenomena, so chemical reactions are a potential application of them. In particular, the time evolution of the wavefunctions should be simulated because chemical reactions are accompanied by structural changes. In this study, to pave the way to achieving such wavefunction simulations, we decompose chemical reactions into their main parts and comprehensively show the minimum essential circuits for simulating each part. An antisymmetrized initial state is constructed using ancillae. Chemical reactions should be simulated in two different ways, where the difference is whether the ancillae are released or not. When they are released, the whole electronic system is simulated. When they are not released, orbital information is obtained. These ways are hence complementary. |
| format | Article |
| id | doaj-art-83cff96ffcb74f4ea6bca8048b4ee66e |
| institution | Kabale University |
| issn | 2158-3226 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj-art-83cff96ffcb74f4ea6bca8048b4ee66e2025-01-02T17:23:45ZengAIP Publishing LLCAIP Advances2158-32262024-12-011412125306125306-2410.1063/5.0239980Chemical reaction simulator on quantum computers by first quantization—Basic treatment: TheoreticalTatsuya Tomaru0Hideo Takahashi1Toshiyuki Hirano2Saisei Tahara3Fumitoshi Sato4Center for Exploratory Research, Research and Development Group, Hitachi, Ltd., Kokubunji, Tokyo 185-8601, JapanDepartment of Mechanical Engineering, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, JapanInstitute of Industrial Science, The University of Tokyo, 4-6-1 Komaba Meguro-ku, Tokyo 153-8505, JapanInstitute of Industrial Science, The University of Tokyo, 4-6-1 Komaba Meguro-ku, Tokyo 153-8505, JapanInstitute of Industrial Science, The University of Tokyo, 4-6-1 Komaba Meguro-ku, Tokyo 153-8505, JapanQuantum computers can potentially simulate quantum-mechanical phenomena, so chemical reactions are a potential application of them. In particular, the time evolution of the wavefunctions should be simulated because chemical reactions are accompanied by structural changes. In this study, to pave the way to achieving such wavefunction simulations, we decompose chemical reactions into their main parts and comprehensively show the minimum essential circuits for simulating each part. An antisymmetrized initial state is constructed using ancillae. Chemical reactions should be simulated in two different ways, where the difference is whether the ancillae are released or not. When they are released, the whole electronic system is simulated. When they are not released, orbital information is obtained. These ways are hence complementary.http://dx.doi.org/10.1063/5.0239980 |
| spellingShingle | Tatsuya Tomaru Hideo Takahashi Toshiyuki Hirano Saisei Tahara Fumitoshi Sato Chemical reaction simulator on quantum computers by first quantization—Basic treatment: Theoretical AIP Advances |
| title | Chemical reaction simulator on quantum computers by first quantization—Basic treatment: Theoretical |
| title_full | Chemical reaction simulator on quantum computers by first quantization—Basic treatment: Theoretical |
| title_fullStr | Chemical reaction simulator on quantum computers by first quantization—Basic treatment: Theoretical |
| title_full_unstemmed | Chemical reaction simulator on quantum computers by first quantization—Basic treatment: Theoretical |
| title_short | Chemical reaction simulator on quantum computers by first quantization—Basic treatment: Theoretical |
| title_sort | chemical reaction simulator on quantum computers by first quantization basic treatment theoretical |
| url | http://dx.doi.org/10.1063/5.0239980 |
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