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arXiv:1805.04552 · European Journal of Physics

Back and forth from Fock space to Hilbert space: a guide for commuters

Andrea Beggi, Ilaria Siloi, Claudia Benedetti, Enrico Piccinini, Luca Razzoli, Paolo Bordone, Matteo G A Paris

Published Aug 1, 2018• 7 citations
arXivHTMLPDF

Abstract

Abstract Quantum states of systems made of many identical particles, e.g. those described by Fermi–Hubbard and Bose–Hubbard models, are conveniently depicted in the Fock space. However, in order to evaluate some specific observables or to study system dynamics, it is often more effective to employ the Hilbert space description. Moving effectively from one description to the other is thus a desirable feature, especially when a numerical approach is needed. Here we recall the construction of the Fock space for systems of indistinguishable particles, and then present a set of recipes and advice for students and researchers with the need to commute back and forth from one description to the other. The two-particle case is discussed in some detail, and a few guidelines for numerical implementations are given.

DOI
10.1088/1361-6404/aad760

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Abstract Quantum states of systems made of many identical particles, e.g. those described by Fermi–Hubbard and Bose–Hubbard models, are conveniently depicted in the Fock space. However, in order to evaluate some specific observables or to study system dynamics, it is often more effective to employ the Hilbert space description. Moving effectively from one description to the other is thus a desirable feature, especially when a numerical approach is needed. Here we recall the construction of the Fock space for systems of indistinguishable particles, and then present a set of recipes and advice for students and researchers with the need to commute back and forth from one description to the other. The two-particle case is discussed in some detail, and a few guidelines for numerical implementations are given.
The concept of an effective Hamiltonian in Fock space is introduced. It is based on the division of the entire one-particle space into subspaces of ‘‘active’’ and ‘‘inactive’’ orbitals. The effective Fock space Hamiltonian has—for active model states—the same eigenvalues as the full Hamiltonian. The theory outlined in this context differs from that of paper I mainly in a different definition of the ‘‘diagonal part’’ of an operator, and in the fact that the ‘‘quasidegenerate case’’ applies throughout. The separation theorem, and as a consequence the connected diagram theorem, is shown to hold, in a more limited sense though, even for those normalizations where it did not in the context of universal wave and energy operators. Unlike in the theory of the ‘‘universal’’ operators of paper I the Fock space and n-particle Hilbert space approaches with analogous normalizations are no longer equivalent. In particular, the Primas normalization with a fully Lie-algebraic structure does not lead to a connected diagram expansion if it is formulated in n-particle Hilbert space, only so in a Fock space formulation. In n-particle Hilbert space with the present definition of the diagonal part of an operator the normalizations b (‘‘canonical’’) and c (‘‘Primas’’) happen to agree. As an alternative to the construction of the wave and energy operator W and L by perturbation theory the nonperturbative approach is presented as a generalization of the coupled-cluster method, in detail both in the intermediate and in the unitary normalization. In the unitary variant only a linear system for σ (the logarithm of the wave operator) has to be solved in order to get L correct through fifth order in perturbation theory with important contributions of higher orders included. A generalization of the Hartree–Fock method to Fock space theory is outlined, which guarantees stationarity of all (active) eigenstates with respect to one-particle transformations. A generalized electron pair theory is also defined. An analysis of the necessary computational steps shows that the nonperturbative approaches do not require significantly more computational effort than perturbation theory to the corresponding order. As a numerical example the H2 molecule in a small basis is discussed.
Hilbert space The prototype qubit systems of the last chapter are very simple, but they can be generalized to more complicated versions. We can send a photon through an interferometer with three, four or more distinct beams. We can perform experiments on particles with higher intrinsic angular momentum than the spin-½ particles we have discussed. And we can analyze atomic systems in situations that involve more than two different energy levels. For these cases and others, we will need a more general version of quantum theory. That theory will include two pieces. First, we will have a general mathematical structure that is applicable to many kinds of system. Here the qubit case will be our guide, since many of the basic concepts for other quantum systems are already present in the qubit case. Second, we will have to describe how to apply the quantum formalism to specific physical situations. Though the quantum systems we discuss will appear quite various, they share strong family resemblances that are expressed in the common mathematical framework. Keeping the framework in mind will help us understand specific examples; keeping the examples in mind will help us understand the framework. The states of a quantum system are described by kets |ψ〉, which obey the principle of superposition. This means that the kets are elements of an abstract vector space ℋ called a Hilbert space .
This paper analyzes dynamical properties of small Fermi-Hubbard and Bose-Hubbard systems, focusing on the structure of the underlying Hilbert space. We evaluate time-dependent quantities such as the return probability to the initial state and the spin imbalance of spin-1/21/21/2 fermions. For the symmetric two-site Fermi-Hubbard model we find that the spin imbalance and the return probability are controlled by two and three frequencies, respectively. The spin imbalance and the return probability are identical for the asymmetric Falicov-Kimball limit and controlled by only one frequency. In general, the transition probabilities between the initial state and the energy eigenstates depend strongly on the particle-particle interaction. This is discussed for ``self-trapping'' of spinless bosons in a double-well potential. We observe that the available Hilbert space is reduced significantly by strong interaction.
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A new theory is proposed to accurately simulate quantum dynamics in systems of identical particles. It is based on the second quantization formalism of many-body quantum theory, in which the Fock space is represented by occupation-number states. Within this representation the overall Fock space can be formally decomposed into smaller subspaces, and the wave function can be expressed as a multilayer multiconfiguration Hartree expansion involving subvectors in these subspaces. The theory unifies the multilayer multiconfiguration time-dependent Hartree theory for both distinguishable and indistinguishable particles. Specific formulations are given for systems of identical fermions, bosons, and combinations thereof. Practical implementations are discussed, especially for the case of fermions, to include the operator algebra that enforces the symmetry of identical particles. The theory is illustrated by a numerical example on vibrationally coupled electron transport.