Molecular electronic-structure theory

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R12 methods in explicitly correlated molecular electronic structure theory (2006, neutral): “Martin's formula was motivated by the energy increments of partial-wave expansions of atomic correlation energies 179 , 187 , 188 , and similar expressions can be derived from the convergence behaviour of the principal expansion 189 , 190 , in which the principal quantum number n (or cardinal”
Canonical Tensor Products as a Generalization of Gaussian-type Orbitals (2010, background): “This means that all the required integrals can be calculated analytically, cf., the monograph [ 4 ].”
The XYG3 type of doubly hybrid density functionals (2016, methodology): “Even though WFT methods, such as the second order Møller–Plesset (MP2) method or coupled cluster singles and doubles (CCSD) method, do not provide variationally determined Hermitian one-electron density matrices, the HF density ρ0 can still be updated to the current postHF method to approach the tru”
Tensor-Structured Factorized Calculation of Two-Electron Integrals in a General Basis (2013, background): “) as well as in the core Hamiltonian appearing in FCI-DMRG calculations [2, 41, 34, 15, 28].”