The ground-state wave function and energy of a finite system of interacting fermions are expanded in terms of multiple-particle excitations on an uncorrelated zero-order state. The resulting set of coupled equations constitutes a systematic variational generalization of Hartree-Fock theory. Comparison is made with many-body perturbation theory and it is shown that to any order the theory incorporates an infinite number of perturbation theory terms. Solutions of the equations for ground-state atomic systems are discussed and related to previous work using many-body perturbation theory. It is shown that the sums of perturbation terms necessary for convergence are automatically included in the equations for two-particle excitations. Application of the equations to open-shell atoms is described.
We study many-body correlations in the ground state of a general quantum system of bosons or fermions by including an additional Jastrow function in our recently proposed variational coupled-cluster method. Our approach combines the advantages of state-dependent correlations in the coupled-cluster theory and of the strong, short-ranged correlations of the Jastrow function. We apply a generalized linked-cluster expansion for the Jastrow wave function and provide a detailed analysis for practical evaluation of the Hamiltonian expectation value as an energy functional of the Jastrow function and the bare density-distribution functions introduced and calculated in our earlier publications; a simple, first-order energy functional is derived and detailed formulas for the higher-order contributions are provided. Our energy functional does not suffer the divergence as most coupled-cluster calculations often do when applying to Hamiltonians with hardcore potentials. We also discuss possible applications of our technique, including applications to strongly correlated fermion systems.
The ground-state energy and low-energy excitations of single-particle character of an infinite medium of fermions are discussed with the aid of time-dependent Green's functions, which are convenient generalizations of the exact particle correlation functions in the ground state of
N particles. The power series development for the one- and two-particle functions, under the restriction to two-body forces, is derived and described by means of Feynman diagrams. The derivation of the linked-cluster expansion for the energy then follows immediately. The equivalence to previous versions is established. The one-particle function is examined in particular detail, and it is shown that the poles of its space-time Fourier transform studied as a function of the energy variable, for fixed momentum, determined the (
N+1)-particle and ($N\ensuremath{-}1$)-particle excited states which have single-particle character. For a reasonable assumption about the full spectrum of excited states, it is found that for the interacting system, single-particle excitations with a real energy occur only at the Fermi momentum. It is pointed out that the corresponding energy, termed the perturbed Fermi energy, equals the binding energy per particle in the ground state of
N particles for a saturating system at equilibrium density.It is shown, finally, that the entire structure of the theory may be carried over to the case of finite temperature, requiring only a redefinition of the Green's functions. The analogy is constructed from a discussion of the internal energy.
An approximation method developed previously to deal with many particles in strong interaction is examined in further detail. It is shown that the series giving the interaction energy is a development in a sequence of linked or irreducible cluster terms each of which gives a contribution to the energy proportional to the total number of particles. Consequently the convergence of the expansion is independent of the total number of particles. The origin of this simple feature is illustrated by showing that a similar situation exists in the expansion of standard perturbation theory. The numerical convergence of the expansion is quantitatively discussed for the nuclear problem where it is shown that the correction arising from the first cluster term involving three particles is less than the leading term by a factor of about ${10}^{\ensuremath{-}4}$. The smallness of the correction is largely a result of the action of the exclusion principle.
We introduce a mean-field and a perturbative approach, based on clusters, to describe the ground state of fermionic strongly correlated systems. In the cluster mean-field approach, the ground-state wave function is written as a simple tensor product over optimized cluster states. The optimization of the single-particle basis where the cluster mean field is expressed is crucial in order to obtain high-quality results. The mean-field nature of the Ansatz allows us to formulate a perturbative approach to account for intercluster correlations; other traditional many-body strategies can be easily devised in terms of the cluster states. We present benchmark calculations on the half-filled 1D and (square) 2D Hubbard model, as well as the lightly doped regime in 2D, using cluster mean-field and second-order perturbation theory. Our results indicate that, with sufficiently large clusters or to second-order in perturbation theory, a cluster-based approach can provide an accurate description of the Hubbard model in the considered regimes. Several avenues to improve upon the results presented in this work are discussed.
A theory of correlated wave functions for finite systems is developed which systematically neglects the contribution from three-body cluster terms. The approximation made leads to a derivation of a Bethe-Goldstone equation for finite systems which includes modified occupation probabilities and self-consistent potentials for occupied states. The absence of potentials in unoccupied states follows from the neglect of three-body cluster terms. It is also shown that a careful treatment of the Pauli principle and occupation probabilities allows the application of variational techniques.