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Calculating the norm matrix to solve the A-body Schrodinger equation within a set of non-orthogonal many-body states

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 نشر من قبل Benjamin Bally
 تاريخ النشر 2017
  مجال البحث فيزياء
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There are efficient many-body methods, such as the (symmetry-restored) generator coordinate method in nuclear physics, that formulate the A-body Schrodinger equation within a set of nonorthogonal many-body states. Solving the corresponding secular equation requires the evaluation of the norm matrix and thus the capacity to compute its entries consistently and without any phase ambiguity. This is not always a trivial task, e.g. it remained a long-standing problem for methods based on general Bogoliubov product states. While a solution to this problem was found recently in Ref. [L. M. Robledo, Phys. Rev. C79, 021302 (2009)], the present work introduces an alternative method that can be generically applied to other classes of states of interest in many-body physics. The method is presently exemplified in the case of Bogoliubov states and numerically illustrated on the basis of a toy model.

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State-of-the-art multi-reference energy density functional calculations require the computation of norm overlaps between different Bogoliubov quasiparticle many-body states. It is only recently that the efficient and unambiguous calculation of such n orm kernels has become available under the form of Pfaffians~[L. M. Robledo, Phys. Rev. C79, 021302 (2009)]. The goals of this work is (i) to propose and implement an alternative to the Pfaffian method to compute unambiguously the norm overlap between arbitrary Bogoliubov quasiparticle states and (ii) to extend the first point to explicitly correlated norm kernels at play in recently developped particle-number-restored Bogoliubov coupled-cluster (PNR-BCC) and particle-number-restored many-body perturbation (PNR-BMBPT) ab initio theories~[T. Duguet and A. Signoracci, J. Phys. G44, 015103 (2017)]. Point (i) constitutes the purpose of the present paper while point (ii) is addressed in a forthcoming companion paper. We generalize the method used in~[T. Duguet and A. Signoracci, J. Phys. G44, 015103 (2017)] to obtain the norm overlap between arbitrary Bogoliubov product states under a closed-form expression. The formula is physically intuitive, accurate, versatile and relies on elementary linear algebra operations. It equally applies to norm overlaps between Bogoliubov states of even or odd number parity. Numerical applications illustrate these features and provide a transparent representation of the content of the norm overlaps. Furthermore, the closed-form expression extends naturally to correlated overlaps at play in PNR-BCC and PNR-BMBPT. As such, the straight overlap between Bogoliubov states is the zeroth-order reduction of more involved norm kernels to be studied in the forthcoming paper.
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