Questions tagged [perturbation-theory]

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How to understand the crystal field splitting of d-orbitals in a trigonal prismatic geometry?

This question is coming from this paper, which investigated the spontaneous spin and valley polarizations of monolayer LaBr2. The geometric information of monolayer LaBr2 is displayed as following (Br:...
8
votes
1answer
99 views

The correlation energy from frozen natural orbtials (FNOs) using CCSD and MPBT(2)?

In other works and from the paper: Scaling Up Electronic Structure Calculations on Quantum Computers: The Frozen Natural Orbital Based Method of Increments. I have seen that the corrected CCSD ...