Compare Papers
Paper 1
Implementation of leakage elimination operators and subspace protection.
Markaida BG, Wu LA.
- Year
- 2020
- Journal
- Sci Rep
- DOI
- 10.1038/s41598-020-75730-1
- arXiv
- -
No abstract.
Open paperPaper 2
A Quantum-Classical Liouville Formalism in a Preconditioned Basis and Its Connection with Phase-Space Surface Hopping
Yanze Wu, Joseph Subotnik
- Year
- 2022
- Journal
- arXiv preprint
- DOI
- arXiv:2209.03912
- arXiv
- 2209.03912
We revisit a recent proposal to model nonadiabatic problems with a complex-valued Hamiltonian through a phase-space surface hopping (PSSH) algorithm employing a pseudo-diabatic basis. Here, we show that such a pseudo-diabatic PSSH (PD-PSSH) ansatz is consistent with a quantum-classical Liouville equation (QCLE) that can be derived following a preconditioning process, and we demonstrate that a proper PD-PSSH algorithm is able to capture some geometric magnetic effects (whereas the standard FSSH approach cannot). We also find that a preconditioned QCLE can outperform the standard QCLE in certain cases, highlighting the fact that there is no unique QCLE. Lastly, we also point out that one can construct a mean-field Ehrenfest algorithm using a phase-space representation similar to what is done for PSSH. These findings would appear extremely helpful as far understanding and simulating nonadiabatic dynamics with complex-valued Hamiltonians and/or spin degeneracy.
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