Non-adiabatic quantum dynamics with fermionic subspace-expansion algorithms on quantum computers
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| 出版年: | arXiv.org (Feb 23, 2024), p. n/a |
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| 第一著者: | |
| その他の著者: | , , |
| 出版事項: |
Cornell University Library, arXiv.org
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| オンライン･アクセス: | Citation/Abstract Full text outside of ProQuest |
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| 001 | 2931849973 | ||
| 003 | UK-CbPIL | ||
| 022 | |a 2331-8422 | ||
| 035 | |a 2931849973 | ||
| 045 | 0 | |b d20240223 | |
| 100 | 1 | |a Gandon, Anthony | |
| 245 | 1 | |a Non-adiabatic quantum dynamics with fermionic subspace-expansion algorithms on quantum computers | |
| 260 | |b Cornell University Library, arXiv.org |c Feb 23, 2024 | ||
| 513 | |a Working Paper | ||
| 520 | 3 | |a We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method for simulating the nuclear dynamics, and calculates the required excited-state transition properties with different flavors of the quantum subspace expansion and quantum equation-of-motion algorithms. We apply our method to simulate the collision reaction between a hydrogen atom and a hydrogen molecule. For this system, we critically compare the accuracy and efficiency of different quantum subspace expansion and equation-of-motion algorithms and show that only methods that can capture both weak and strong electron correlation effects can properly describe the non-adiabatic effects that tune the reactive event. | |
| 653 | |a Algorithms | ||
| 653 | |a Quantum computing | ||
| 653 | |a Mathematical analysis | ||
| 653 | |a Flavor (particle physics) | ||
| 653 | |a Quantum computers | ||
| 653 | |a Subspaces | ||
| 653 | |a Hydrogen atoms | ||
| 653 | |a Electronic structure | ||
| 653 | |a Simulation | ||
| 653 | |a Adiabatic flow | ||
| 700 | 1 | |a Baiardi, Alberto | |
| 700 | 1 | |a Ollitrault, Pauline | |
| 700 | 1 | |a Tavernelli, Ivano | |
| 773 | 0 | |t arXiv.org |g (Feb 23, 2024), p. n/a | |
| 786 | 0 | |d ProQuest |t Engineering Database | |
| 856 | 4 | 1 | |3 Citation/Abstract |u https://www.proquest.com/docview/2931849973/abstract/embedded/IZYTEZ3DIR4FRXA2?source=fedsrch |
| 856 | 4 | 0 | |3 Full text outside of ProQuest |u http://arxiv.org/abs/2402.15371 |