Questions tagged [many-body-perturbation-theory]
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3
questions
11
votes
2answers
284 views
DFT functionals from MP2 methods
I have heard people talk about DFT functionals built starting from MP2 corrections. Do you happen to have a reference I read about that from?
15
votes
3answers
318 views
How should I compare different basis sets for post-Hartree-Fock methods?
HF or DFT methods are variational so I can confidently say that any basis set that gives the lowest energy is the best for that system. However, I have learnt that post-HF methods such as MP2, MP3, ...
14
votes
1answer
110 views
Why are single excitations ignored in the MP2 component of double hybrid functional calculations?
In the original paper by Grimme introducing double hybrid functionals (also summarized in just 3 paragraphs here), it says:
"[As] opposed to nonempirical versions of KS-PT2 [19],
the single ...
