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bsonghao / hot-molecule

TFCC approach for thermal vibronic problem
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symmetrize the initial CC amplitude and Bogoliubov transformed Hamiltonian #5

Closed bsonghao closed 1 year ago

bsonghao commented 1 year ago

To simplify the derivation in CC residual equation, we need to enforce the initial T amplitude and BV transformed Hamiltonian to be symmetric.

bsonghao commented 1 year ago

55d1292bfc02b1a78fb5d7acf3f5fcbd01fd6b6a implement the symmerization

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Now the TFCC results match the FCI. However, I observe that to get numerical exact result the temperature for the thermal field reference state have to be equal to the initial temperature of the CC integration. The result is actually reference state dependent.

bsonghao commented 1 year ago

a1911bf268630ba565a01a553852c6c6cffd8de9 fixes another bug. However, the energy expression is reference state depend based on the analysis.

bsonghao commented 1 year ago

d79facb42b5b4e2e28cb0099fe394d42a60c958e correct the initial t2 amplitude. The previous expression for cumulant expression of DM is incorrect