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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 interaction picture method #23

Open bsonghao opened 2 years ago

bsonghao commented 2 years ago
bsonghao commented 2 years ago

one_electron_H_interaction_picture_occupation_number_22_03_22_100K_ref

one_electron_H_interaction_picture_partition_function_22_03_22_100K_ref one_electron_H_interaction_picture_energy_22_03_22_100K_ref Manage to implement the interaction picture method on one-electron Hamiltonian. The code is stored in another repo and here are some results for that code. Move on to full electronic structure problem! excited!

bsonghao commented 2 years ago

7938e7b9a3370666171289b3c3c22903fb04bfd1 first attempt to implement interaction picture on full electronic Hamiltonian. Bugs need to be fixed.

Question: 1.How to partition the Hamiltonian? mu, mu_0? 2.ERI chemist or physicist notation?

  1. What is the constant term in interaction picture?
  2. What is the initial T amplitude?
bsonghao commented 2 years ago

24a6670976095f52d9bebe14b4c1d54eecc0703e solve some apparent bugs but still can not produce reasonable results. Probably there are more bugs. And require to implement more constraints to make it work.

bsonghao commented 2 years ago

bc9e626fb9316785718119843b25303e8d97b6c9 fix bugs on partition of the Hamiltonian but the code issue experience numerical divergence issue. Still need further scrutiny to debug.

bsonghao commented 2 years ago

d36e23d481c2fd81f4cb1bab21db4f4c4b366b27 fix more bugs but still encounter numerical problems