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Physical Review A

General theory of effective Hamiltonians

Carlos E. Solivérez

Published Jul 1, 1981• 53 citations
Publisher

Abstract

All effective Hamiltonians fulfilling three very general conditions are derived. It is shown that they all stem both from a transformation operator implicitly defined by a nonlinear equation, and an arbitrary "diagonal" and nonsingular operator. The canonical case is discussed, as well as the particular restrictions that lead to the previous schemes of Bloch, des Cloizeaux, and J\o{}rgensen.

DOI
10.1103/physreva.24.4

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All effective Hamiltonians fulfilling three very general conditions are derived. It is shown that they all stem both from a transformation operator implicitly defined by a nonlinear equation, and an arbitrary "diagonal" and nonsingular operator. The canonical case is discussed, as well as the particular restrictions that lead to the previous schemes of Bloch, des Cloizeaux, and J\o{}rgensen.
We discuss a general and systematic method for obtaining effective Hamiltonians that describe different nonlinear optical processes. The method exploits the existence of a nonlinear deformation of the usual su(2) algebra that arises as the dynamical symmetry of the original model. When some physical parameter, dictated by the process under consideration, becomes small, we immediately get a diagonal effective Hamiltonian that correctly represents the dynamics for arbitrary states and long times. We extend the technique to su(3) and su(N), finding the corresponding effective Hamiltonians when some resonance conditions are fulfilled.
We reelaborate on a general method for diagonalizing a wide class of nonlinear Hamiltonians describing different quantum optical models. This method makes use of a nonlinear deformation of the usual su(2) algebra and when some physical parameter, dictated by the particular model under consideration, becomes small, it gives a diagonal effective Hamiltonian that describes correctly the dynamics for arbitrary states and long times. We extend the technique to NNN-level atomic systems interacting with quantum fields, finding the corresponding effective Hamiltonians when the condition of kkk-photon resonance is fulfilled.
A general and systematic method for obtaining eiective Hamiltonians that describe diierent nonlinear optical processes is discussed. The method exploits the existence of a nonlinear deformation of the usual su(2) algebra that arises as the dynamical symmetry of the original model. When some physical parameter, dictated by the process under consideration, becomes small, a diagonal eiective Hamiltonian is obtained immediately, that correctly represents the dynamics for arbitrary states and long times. The technique is extended to su(3) and su(N), finding the corresponding eiective Hamiltonians when some resonance conditions are fulfilled.
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.
We re-elaborate on a general method for obtaining effective Hamiltonians that describe different nonlinear optical processes. The method exploits the existence of a nonlinear deformation of the su (2) algebra that arises as the dynamical symmetry of the original model. When some physical parameter (usually related to the dispersive limit) becomes small, we immediately get a diagonal effective Hamiltonian that represents correctly the dynamics for arbitrary states and long times. We apply the technique to obtain how the noise terms in the original model transform under this scheme, providing a systematic way of including damping effects in processes described in terms of effective Hamiltonians.
Effective Hamiltonians, which are commonly used for fitting experimental observables, provide a coarse-grained representation of exact many-electron states obtained in quantum chemistry calculations; however, the mapping between the two is not trivial. In this contribution, we apply Bloch's formalism to equation-of-motion coupled-cluster wave functions to rigorously derive effective Hamiltonians in Bloch's and des Cloizeaux's forms. We report the key equations and illustrate the theory by application to systems with two or three unpaired electrons, which give rise to electronic states of covalent and ionic characters. We show that Hubbard's and Heisenberg's Hamiltonians can be extracted directly from the so-obtained effective Hamiltonians. By establishing a quantitative connection between many-body states and simple models, the approach facilitates the analysis of the correlated wave functions. We propose a simple diagnostic for assessing the validity of the model space choice based on the overlaps between the target- and model-space states. Artifacts affecting the quality of electronic structure calculations such as spin contamination are also discussed.