Non-adiabatic quantum dynamics with fermionic subspace-expansion algorithms on quantum computers
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866913241452511232 |
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| author | Gandon, Anthony Baiardi, Alberto Ollitrault, Pauline Tavernelli, Ivano |
| author_facet | Gandon, Anthony Baiardi, Alberto Ollitrault, Pauline Tavernelli, Ivano |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_15371 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Non-adiabatic quantum dynamics with fermionic subspace-expansion algorithms on quantum computers Gandon, Anthony Baiardi, Alberto Ollitrault, Pauline Tavernelli, Ivano Quantum Physics 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. |
| title | Non-adiabatic quantum dynamics with fermionic subspace-expansion algorithms on quantum computers |
| topic | Quantum Physics |
| url | https://arxiv.org/abs/2402.15371 |