Abstract
Calculating molecular properties using quantum devices can be done through the quantum linear response (qLR) or, equivalently, the quantum equation of motion (qEOM) formulations. Different parameterizations of qLR and qEOM are available, namely naive, projected, self-consistent, and state-transfer. In the naive and projected parameterizations, the metric is not the identity, and we show that it depends on the redundant orbital rotations. This dependency may lead to divergences in the excitation energies for certain choices of the redundant orbital rotation parameters in an idealized noise-less setting. Further, this leads to significant variance when calculations include statistical noise from finite quantum sampling.
Original language | English |
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Article number | 124112 |
Journal | The Journal of Chemical Physics |
Volume | 161 |
Issue number | 16 |
Number of pages | 8 |
ISSN | 0021-9606 |
DOIs | |
Publication status | Published - 2024 |
Keywords
- Faculty of Science
- Qunatum Computing
- linear response theory
- excitation energies