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Volumn 67, Issue 1, 1977, Pages 303-318

Correlation problems in atomic and molecular systems. V. Spin-adapted coupled cluster many-electron theory

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Indexed keywords


EID: 36749120359     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.434526     Document Type: Article
Times cited : (221)

References (71)
  • 20
  • 49
    • 85034680613 scopus 로고    scopus 로고
    • To avoid misunderstanding let us recall that in the terminology of the many‐body perturbation theory the connected part is represented by a sum of connected diagrams. A diagram is connected if and only if there exists at least one path of oriented and/or nonoriented lines between any two vertices. In contrast, a linked diagram is a diagram which does not contain any disconnected vacuum part(s). Thus, for a diagram having only internal lines (i.e., lines leaving and entering some vertex or vertices) the concepts of linked and connected diagrams are synonymous. However, for the diagram containing also external lines, the linked diagram may be either connected or disconnected. Of course, an unlinked diagram is always disconnected.
  • 52
    • 84950758891 scopus 로고    scopus 로고
    • In order to achieve a compact representation of Hartree‐Fock‐type diagrams it is convenient to use the Schrödinger equation with the Hamiltonian in the normal product form with respect to [formula omitted] (i.e., [formula omitted]) as explained in Appendix D of Ref. 19.
  • 53
    • 85034678938 scopus 로고    scopus 로고
    • Strictly speaking this assumes that we use for [formula omitted] the restricted Hartree‐Fock ground state. Otherwise, [formula omitted] simply represents the difference between the exact and reference state energies.
  • 54
    • 85034679346 scopus 로고    scopus 로고
    • If only the spin‐orbital formalism is desired it is most convenient to use Brandow’s form even for the interaction vertices (cf. Ref. 5).
  • 55
    • 85034674519 scopus 로고    scopus 로고
    • In fact, Fig. 3 shows the corresponding orbital diagrams pertinent to a spin‐adapted theory. The diagrams pertinent to the spin‐orbital form are simply obtained from the given diagrams by replacing the lower case orbital labels by corresponding capitals labeling the spin orbitals.33 Further, the labels [formula omitted] in Brandow’s vertices should be replaced by A [cf., Fig. 11(a)] indicating that antisymmetrized matrix elements are associated with them.
  • 56
    • 84950853415 scopus 로고    scopus 로고
    • It should be noted that the singlet spin‐adapted states as defined by (17)23 are the same as those35 used in Ref. 28, except for an opposite phase of the [formula omitted] singlet. Correspondingly, the [formula omitted] matrix elements have opposite signs to the corresponding doubly excited state coefficients in relations (23) of Ref. 28.
  • 71
    • 84950898103 scopus 로고    scopus 로고
    • There is clearly no essential difference between various forms for one‐particle (i.e., [formula omitted] [formula omitted] or [formula omitted]) operators.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.