Questions tagged [explicitly-correlated-methods]

For questions about (or related to) electronic structure methods in which electrons are explicitly correlated in their representation within the overall wavefunction. Examples include explicitly correlated Hylleraas wavefunctions and similar. Related methods such as R12 and F12 methods which add explicitly correlated geminals into non-explicitly correlated basis sets, are also on topic.

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Basic but fundamental question on the extended Koopman theorem using Dyson orbitals

Let there be some ground-state N-electron species named A. A Dyson orbital for Q is defined as the overlap between Q and (Q with one electron removed). The extended Koopmans theorem now states that ...
Kanghun Kim's user avatar
12 votes
1 answer

What are the practical limitations of R12/F12 methods?

Electron correlation methods based on an expansion of the $N$-electron wavefunction in terms of Slater determinants have a slow basis set convergence. Moreover, explicitly correlated methods (such as ...
Verktaj's user avatar
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14 votes
2 answers

What are the computational limits of explicitly correlated methods?

Expanding the $N$-electron wavefunction in terms of Slater determinants (as in CI and CC theory) could lead to a very slow convergence to its basis set limit because such expansions can't give an ...
Verktaj's user avatar
  • 2,671