• An alternative definition of the electron propagator in the superoperator form and its relation to linear response theory in a coupled-cluster framework

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      https://www.ias.ac.in/article/fulltext/pram/015/06/0531-0543

    • Keywords

       

      Difference energies; atoms; molecules; linear response theory; propagators; electron propagator; superoperator; coupled-cluster framework

    • Abstract

       

      In this paper it is shown that (i) there exists an alternative definition of the superoperator resolvent for calculation of difference energy satisfying linked cluster theorem for a coupled-cluster choice of the ground-state function which may even be approximate; (ii) the pole-structure of this propagator-like function in superoperator form is shown to contain information similar to that contained in the conventional propagator. (iii) It is demonstrated that suitable “Killer conditions” and completeness of the “operator manifold”—essential for understanding the pole-structure of the propagator—can be established both for an exact and an approximate ground state function in a coupled-cluster form. (iv) It is also demonstrated that difference energies calculated with these propagator-like functions are identical to those obtained from a linear response theory in a coupled-cluster form put forward recently by Mukherjeeet al and Monkhorst.

    • Author Affiliations

       

      M Durga Prasad1 Sourav Pal1 D Mukherjee1 2

      1. Department of Physical Chemistry, Indian Association for the Cultivation of Science, Calcutta - 700 032, India
      2. Department of Chemistry, University of Utah, Salt Lake City, Utah, U.S.A.
    • Dates

       
  • Pramana – Journal of Physics | News

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