科研之友
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摘要
The atomic third-order open-shell many-body perturbation theory is developed. Special attention is paid to the generation and algebraic analysis of terms of the wave operator and the effective Hamiltonian as well. Making use of occupation-number representation and intermediate normalization, the third-order derivations are worked out by employing a computational software program that embodies the generalized Bloch equation. We prove that in the most general case, the terms of effective interaction operator on the proposed complete model space are generated by a maximum of eight types of the n-body (n >= 2) parts of the wave operator. To compose the effective Hamiltonian matrix elements in an efficient way, the operators are written in irreducible tensor form. We present the reduction scheme which is applied throughout other effective operator approaches to many-body perturbation theories, such as the coupled-cluster approach.
- 出版日期2010-12
