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bsonghao / Thermal-Field

thermal field coupled cluster method: A new method for finite temperature electronic structure
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Implement modified parameters to the original Hamiltonian #19

Open bsonghao opened 2 years ago

bsonghao commented 2 years ago

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bsonghao commented 2 years ago

08fc71cd4e62184896a6cab97e4e7980ab96c81a implement the modification

bsonghao commented 2 years ago

Lambda = 500

image image With this modified Hamiltonian, the CC result does not match the FCI result. The canonical case with incorporate constraint for both 1-RDM and 2-RDM has better agreement with FCI which is expected

bsonghao commented 2 years ago

lambda = 100 image image With smaller lambda parameter, the occupation number as better agreement with FCI for both grand canonical and canonical case. Again canonical has better agreement with FCI

bsonghao commented 2 years ago

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bsonghao commented 2 years ago

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bsonghao commented 2 years ago

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The thermal internal energy with canonical is closer to the FCI result