Biorthogonal approach for explicitly correlated calculations using the transcorrelated Hamiltonian
نویسندگان
چکیده
A biorthogonal formulation is applied to the non-Hermite transcorrelated Hamiltonian, which treats a large amount of the dynamic correlation effects implicitly. We introduce biorthogonal canonical orbitals diagonalizing the non-Hermitian Fock operator. We also formulate many-body perturbation theory for the transcorrelated Hamiltonian. The biorthogonal self-consistent field followed by the second order perturbation theory are applied to some pilot calculations including small atoms and molecules. © 2001 American Institute of Physics. @DOI: 10.1063/1.1408299#
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