investigate model magnetic system

bsonghao / Thermal-Field

thermal field coupled cluster method: A new method for finite temperature electronic structure

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investigate model magnetic system #16

Open bsonghao opened 2 years ago

bsonghao commented 2 years ago

change the input of TFCC that could simulate the model magnetic Hamiltonian illustrated in the above diagram

bsonghao commented 2 years ago

8e00582861ff78be1d0d9dcb865f3c7804ef82ee implement the change of input

bsonghao commented 2 years ago

Primary result with the model parameters V_ontop = 10 cm-1 V_couple = 10 cm-1 one electron Hamiltonian [[-50. 0. 0. 0. 0. 0.] [ 0. -30. 0. 0. 0. 0.] [ 0. 0. -10. 0. 0. 0.] [ 0. 0. 0. 10. 0. 0.] [ 0. 0. 0. 0. 30. 0.] [ 0. 0. 0. 0. 0. 50.]]

bsonghao commented 2 years ago

[x] Turn off the constraint
[ ] Turn off T_2
[ ] Tune the model parameters
[x] calculate heat capacity and entropy

bsonghao commented 2 years ago

When turning off all constraint, the integration experience some numerical divergence issues.

bsonghao commented 2 years ago

4e766a50d6278580dcee7248357e0ad256f15899 implement calculation for heat capacity and chemical entropy

bsonghao commented 2 years ago

By turning off the 2-RDM constraint the heat capacity become a smooth curve over temperature

bsonghao commented 2 years ago

In both case (2-RDM on or off) chemical entropy converge to a negative value which is unphysical.