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Lettere al nuovo cimento della societa italiana di fisica/Lettere al nuovo cimento

Comments on approximations for the overlap expansion

Kazo Nakazawa

Published Aug 1, 1974• 0 citations
Publisher
DOI
10.1007/bf02742536

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The Hilbert space for three fermions in six orbitals, lately dubbed the "Borland-Dennis setting," is a proving ground for insights into electronic structure. Borland and Dennis discovered that, when referred to coordinate systems defined in terms of its natural orbitals, a wave function in the Borland-Dennis setting has the same structure as a 3-qubit state. By dint of the Borland-Dennis Theorem, canonical forms for 3-qubit states have analogs in the Borland-Dennis setting. One of these canonical forms is based upon "max-overlap Slater determinant approximations." Any max-overlap Slater determinant approximation of a given wave function is the leading term in a 5-term configuration interaction (CI) expansion of that wave function. Our main result is that "max-overlap CIS approximations" also lead to 5-term CI expansions, distinct from those based on max-overlap Slater determinant approximations, though of the same symmetric shape. We also prove the analog of this result for 3-qubit setting.
We show that semiclassical states adapted to the symmetry of the Hamiltonian are an excellent approximation to the exact quantum solution of the ground and first excited states of the Dicke model. Their overlap with the exact quantum states is very close to 1 except in a close vicinity of the quantum phase transition. Furthermore, they have analytic forms in terms of the model parameters and allow us to calculate analytically the expectation values of field and matter observables. Some of these differ considerably from results obtained via the standard coherent states and by means of Holstein-Primakoff series expansion of the Dicke Hamiltonian. Comparison with exact solutions obtained numerically supports our results. In particular, it is shown that the expectation values of the number of photons and of the number of excited atoms have no singularities at the phase transition. We comment on why other authors have previously found otherwise.