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Journal of Physics A Mathematical and General

Group-theoretical deduction of a dyadic Tamm–Dancoff equation by using a matrix-valued generator coordinate

Seiya Nishiyama, Hiroyuki Morita, Hiromasa Ohnishi

Published Oct 21, 2004• 3 citations
Publisher

Abstract

The traditional Tamm–Dancoff (TD) method is one of the standard procedures for solving the Schrödinger equation of fermion many-body systems. However, it meets a serious difficulty when an instability occurs in the symmetry-adapted ground state of the independent particle approximation (IPA) and when the stable IPA ground state becomes of broken symmetry. If one uses the stable but broken symmetry IPA ground state as the starting approximation, TD wave functions also become of broken symmetry. On the contrary, if we start from a symmetry-adapted but unstable wave function, the convergence of the TD expansion becomes bad. Thus, the requirements of symmetry and rapid convergence are not in general compatible in the conventional TD expansion of the systems with strong collective correlations. Along the same line as Fukutome's, we give a group-theoretical deduction of a U ( n ) dyadic TD equation by using a matrix-valued generator coordinate.

DOI
10.1088/0305-4470/37/44/009

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The traditional Tamm–Dancoff (TD) method is one of the standard procedures for solving the Schrödinger equation of fermion many-body systems. However, it meets a serious difficulty when an instability occurs in the symmetry-adapted ground state of the independent particle approximation (IPA) and when the stable IPA ground state becomes of broken symmetry. If one uses the stable but broken symmetry IPA ground state as the starting approximation, TD wave functions also become of broken symmetry. On the contrary, if we start from a symmetry-adapted but unstable wave function, the convergence of the TD expansion becomes bad. Thus, the requirements of symmetry and rapid convergence are not in general compatible in the conventional TD expansion of the systems with strong collective correlations. Along the same line as Fukutome's, we give a group-theoretical deduction of a U ( n ) dyadic TD equation by using a matrix-valued generator coordinate.
A new Tamm-Dancoff method is developed on the basis of the SO(2N + 1) regular representation formalism of Fermion many-body systems. The Schrodinger equation in the SO(2N + 1) generator coordinate representation is decomposed into symmetry subspaces by means of a Peierls-Yoccoz, projection procedure. The decomposed Schrödinger equation is transformed to a quasi-particle frame by a transformation of the generator coordinate and expanded by the symmetry projected Tamm-Dancoff bases. The Tamm-Danco[f equation and wave function thus obtained satisfy all symmetry requirements at every order of the expansion. The first order Tamm-Dancoff wave function is neither an independent particle nor quasi-particle approximation but represents Bose condensed Fermion pairs (and an unpaired particle) performing a coherent motion. The higher order terms represent fluctuations of Fermion pairs (and the unpaired particle) from the Bose condensate.
First-order approximation of the number-projected (NP) SO(2N) Tamm-Dancoff (TD) equation is developed to describe ground and excited states of superconducting fermion systems. We start from an NP Hartree-Bogoliubov (HB) wave function. The NP SO(2N) TD expansion is generated by quasi-particle pair excitations from the degenerate geminals in the number-projected HB wave function. The Schrödinger equation is cast into the NP SO(2N) TD equation by the variation principle. We approximate it up to first order. This approximate equation is reduced to a simpler form by the Schur function of group characters which has a close connection with the soliton theory on the group manifold.
Abstract Instead of emphasizing the ground state as is done in Green's function method, we take a finite-dimensional subspace of the Hilbert space: the space of the "intermediate states". A systematic introduction of intermediate states is effected by an extension of the method of generating functionals: we combine the generating functionals of the n-point Green's functions to a "matrix functional" T, and form new matrix functionals, which are matrix functions of T. The aim of this paper is to develop the functional calculus in such a way that the transition from scalar functionals to matrix functionals is straightforward, and the method of obtaining further results becomes clear. Following the lines of Dürr and Wagner we get u η-and ζ-rules with intermediate states". Using them we define a truncation procedure for the equations of motion of the n-point Green's functions, the "New Tamm-Dancoff method with intermediate states". This extension makes it possible to treat the effect of nearby levels in many body systems with Green's functions. In ad-dition to well-known approximations, such as the Hartree-Fock and the Hartree-Bogoliubov theory, the RPA and the quasiparticle RPA, we obtain a series of new approximations. Among these are the "Hartree-Fock theory with intermediate states" and the "random-phase approximation with intermediate states", which we already applied with great success to some exactly soluble models.
Quantum chemistry aims to understand and predict molecular structure and properties by solving the time-independent Schr\"odinger equation within fixed nuclei (Born-Oppenheimer) approximation. The Hamiltonian may have continuous symmetries (e.g., spin) or discrete symmetries (for example, point group). Mean-field wave functions may break some or all of these symmetries. By taking the symmetry-adapted pieces of these broken symmetry states, one can restore the physical character of the wave function while also treating relevant strong correlations. On the other hand, mean-field methods lack dynamic correlation arising from short-range interactions. Still, single-reference methods such as configuration interaction or coupled cluster theory can handle these correlations efficiently. Ideally, we would like to combine these approaches: performing configuration interaction or coupled cluster theory on a broken symmetry reference while restoring the desired symmetries. This work introduces a new approach to integrating symmetry projection and coupled cluster theory. By borrowing techniques from previous research, the new method can restore continuous symmetries like UUU(1) and SUSUSU(2) and discrete symmetries like point group and time reversal. This method achieves accurate results in challenging systems and has the same computational scaling as traditional coupled cluster theory. Jordan-Wigner transformation is a potent tool in spin models, but its application is challenging due to the inherent strings. The same techniques we use to combine symmetry projection and coupled cluster theory can be used to combine Jordan-Wigner transformation and coupled cluster. The strings are the ' symmetry projection ' operator when constructing the Hartree-Fock and coupled cluster wave functions for a Jordan-Wigner transformed Hamiltonian. Leveraging the method of symmetry projection, we obtain excellent results for both 1-D and 2-D spin models.
In the treatment of the vibrational mode of even-even nuclei, Dynamical Nuclear Field Theory (DNFT) in the Tamm-Dancoff (TD) representation exhibited the defect to include unlinked cluster terms. We aim to remove this deficiency. In lowest order of the repetitive actions of the particle-boson couplings, we generate |0)B⊗|nTD fermion pairs> states out of |0>F⊗|nbosons) states. We impose the lowest order self-consistency. The modified DNFT gives the normal-ordered linked-cluster expansion, in complete equivalence with the boson expansion theory (BET), of Kishimoto, Tamura and Sakamoto.
A many•body technique called the dynamical nuclear field theory is developed by taking the example of pair rotation.The time-dependent one-body Hamiltonian contains the collective coordinates; the magnitude and phase aIigleof the energy gap.Effective forms of the original Hamiltonian and other operators are derived for a direct-product space of the collective states and a restricted set of the particle states defined by the driving Hamiltonian in the intrinsic frame.Pair rotations of even-and odd-A systems are treated in the lowest order approximation.The particle-rotor picture and the cranking model are shown to be equivalent.*) Brief report on DNFT in the Tamm-Dancoff approximation can be found in Ref. 13).