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- W4308503961 abstract "We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as metastable states in the restricted variational quantum eigensolver calculation with a hardware-efficient ansatz. To demonstrate the effectiveness of the method, molecular dynamics simulations are performed for the S1 excited states of H2 and CH2NH molecules. The results are consistent with those of the exact adiabatic simulations in the S1 states, except for the CH2NH system, after crossing the conical intersection, where the proposed method causes a nonadiabatic transition." @default.
- W4308503961 created "2022-11-12" @default.
- W4308503961 creator A5044144467 @default.
- W4308503961 date "2022-11-04" @default.
- W4308503961 modified "2023-09-29" @default.
- W4308503961 title "Excited-state molecular dynamics simulation based on variational quantum algorithms" @default.
- W4308503961 doi "https://doi.org/10.48550/arxiv.2211.02302" @default.
- W4308503961 hasPublicationYear "2022" @default.
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