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Possible bug in time-dependent reverse engineering #4

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DrMattHodgson opened this issue Aug 9, 2022 · 0 comments
Open

Possible bug in time-dependent reverse engineering #4

DrMattHodgson opened this issue Aug 9, 2022 · 0 comments
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bug Something isn't working reverse engineering single particle

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DrMattHodgson commented Aug 9, 2022 •
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When I reverse-engineer the dynamic external potential using unrestricted Hartree-Fock (UHF) as the fictitious system, I find that the second time step is drastically different to the first and third (while the first and third are consistent). It looks as though the external perturbing field of the many-body system is being subtracted for just that time step. This anomaly is not apparent in the residual error, which implies it is not a problem with the root optimiser. Perhaps it is an issue with UHF?
@JackWetherell JackWetherell self-assigned this Aug 9, 2022
@JackWetherell JackWetherell changed the title Possible bug in time-dependent reverse egineering Possible bug in time-dependent reverse engineering Aug 9, 2022
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