An extension of the coupled-cluster method: A variational formalism

A general quantum many-body theory in configuration space is developed by extending the traditional coupled cluter method (CCM) to a variational formalism. Two independent sets of distribution functions are introduced to evaluate the Hamiltonian expectation. An algebraic technique for calculating these distribution functions via two self-consistent sets of equations is given. By comparing with the traditional CCM and with Arponen's extension, it is shown that the former is equivalent to a linear approximation to one set of distribution functions and the later is equivalent to a random-phase approximation to it. In additional to these two approximations, other higher-order approximation schemes within the new formalism are also discussed. As a demonstration, we apply this technique to a quantum antiferromagnetic spin model.Comment: 15 pages. Submitted to Phys. Rev.

The Extended Coupled Cluster Treatment of Correlations in Quantum Magnets

The spin-half XXZ model on the linear chain and the square lattice are examined with the extended coupled cluster method (ECCM) of quantum many-body theory. We are able to describe both the Ising-Heisenberg phase and the XY-Heisenberg phase, starting from known wave functions in the Ising limit and at the phase transition point between the XY-Heisenberg and ferromagnetic phases, respectively, and by systematically incorporating correlations on top of them. The ECCM yields good numerical results via a diagrammatic approach, which makes the numerical implementation of higher-order truncation schemes feasible. In particular, the best non-extrapolated coupled cluster result for the sublattice magnetization is obtained, which indicates the employment of an improved wave function. Furthermore, the ECCM finds the expected qualitatively different behaviours of the linear chain and the square lattice cases.Comment: 22 pages, 3 tables, and 15 figure

Phase Transitions in the Spin-Half J_1--J_2 Model

The coupled cluster method (CCM) is a well-known method of quantum many-body theory, and here we present an application of the CCM to the spin-half J_1--J_2 quantum spin model with nearest- and next-nearest-neighbour interactions on the linear chain and the square lattice. We present new results for ground-state expectation values of such quantities as the energy and the sublattice magnetisation. The presence of critical points in the solution of the CCM equations, which are associated with phase transitions in the real system, is investigated. Completely distinct from the investigation of the critical points, we also make a link between the expansion coefficients of the ground-state wave function in terms of an Ising basis and the CCM ket-state correlation coefficients. We are thus able to present evidence of the breakdown, at a given value of J_2/J_1, of the Marshall-Peierls sign rule which is known to be satisfied at the pure Heisenberg point (J_2 = 0) on any bipartite lattice. For the square lattice, our best estimates of the points at which the sign rule breaks down and at which the phase transition from the antiferromagnetic phase to the frustrated phase occurs are, respectively, given (to two decimal places) by J_2/J_1 = 0.26 and J_2/J_1 = 0.61.Comment: 28 pages, Latex, 2 postscript figure

High orders of the perturbation theory for hydrogen atom in magnetic field

The states of hydrogen atom with principal quantum number $n\le3$ and zero magnetic quantum number in constant homogeneous magnetic field ${\cal H}$ are considered. The coefficients of energy eigenvalues expansion up to 75th order in powers of ${\cal H}^2$ are obtained for these states. The series for energy eigenvalues and wave functions are summed up to ${\cal H}$ values of the order of atomic magnetic field. The calculations are based on generalization of the moment method, which may be used in other cases of the hydrogen atom perturbation by a polynomial in coordinates potential.Comment: 16 pages, LaTeX, 6 figures (ps, eps

Electrons in High-Tc Compounds: Ab-Initio Correlation Results

Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the correlation functions are analyzed in detail. These correlation functions are used to determine the effective atomic-interaction parameters for model Hamiltonians. On the resulting model, doping dependencies of the relevant correlations are investigated. Aside from the expected strong atomic correlations, particular spin correlations arise. The dominating contribution is a strong nearest neighbor correlation that is Stoner-enhanced due to the closeness of the ground state to the magnetic phase. This feature depends moderately on doping, and is absent in a single-band Hubbard model. Our calculated spin correlation function is in good qualitative agreement with that determined from the neutron scattering experiments for a metal.Comment: 21pp, 5fig, Phys. Rev. B (Oct. 98

High-Order Coupled Cluster Method (CCM) Calculations for Quantum Magnets with Valence-Bond Ground States

In this article, we prove that exact representations of dimer and plaquette valence-bond ket ground states for quantum Heisenberg antiferromagnets may be formed via the usual coupled cluster method (CCM) from independent-spin product (e.g. N\'eel) model states. We show that we are able to provide good results for both the ground-state energy and the sublattice magnetization for dimer and plaquette valence-bond phases within the CCM. As a first example, we investigate the spin-half $J_1$--$J_2$ model for the linear chain, and we show that we are able to reproduce exactly the dimerized ground (ket) state at $J_2/J_1=0.5$. The dimerized phase is stable over a range of values for $J_2/J_1$ around 0.5. We present evidence of symmetry breaking by considering the ket- and bra-state correlation coefficients as a function of $J_2/J_1$. We then consider the Shastry-Sutherland model and demonstrate that the CCM can span the correct ground states in both the N\'eel and the dimerized phases. Finally, we consider a spin-half system with nearest-neighbor bonds for an underlying lattice corresponding to the magnetic material CaV$_4$O$_9$ (CAVO). We show that we are able to provide excellent results for the ground-state energy in each of the plaquette-ordered, N\'eel-ordered, and dimerized regimes of this model. The exact plaquette and dimer ground states are reproduced by the CCM ket state in their relevant limits.Comment: 34 pages, 13 figures, 2 table

Self-Similar Interpolation in Quantum Mechanics

An approach is developed for constructing simple analytical formulae accurately approximating solutions to eigenvalue problems of quantum mechanics. This approach is based on self-similar approximation theory. In order to derive interpolation formulae valid in the whole range of parameters of considered physical quantities, the self-similar renormalization procedure is complimented here by boundary conditions which define control functions guaranteeing correct asymptotic behaviour in the vicinity of boundary points. To emphasize the generality of the approach, it is illustrated by different problems that are typical for quantum mechanics, such as anharmonic oscillators, double-well potentials, and quasiresonance models with quasistationary states. In addition, the nonlinear Schr\"odinger equation is considered, for which both eigenvalues and wave functions are constructed.Comment: 1 file, 30 pages, RevTex, no figure