A new wavefunction hierarchy for interacting geminals

作者：Limacher Peter A^*

来源：Journal of Chemical Physics, 2016, 145(19): 194102.

DOI：10.1063/1.4967367

A new truncation scheme for non-orthogonal antisymmetrized products of interacting geminals (APIG) is introduced based on antisymmetrized products of strongly orthogonal geminals (APSG). This wavefunction hierarchy of interacting geminals (IG) allows us to gradually increase the accuracy at which the ground state of a seniority-zero Hamiltonian can be estimated, ranging from APSG up to approximation-free APIG. Mathematical expressions for the lowest four orders (IG0, IG1, IG2, and IG3) are given explicitly and the computational cost to evaluate their transition density matrix is verified to scale only cubically with system size. Exemplary numerical calculations indicate that already a very early truncation level leads to results virtually identical to APIG. Published by AIP Publishing.

• 出版日期2016-11-21