50 research outputs found
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 and zero
magnetic quantum number in constant homogeneous magnetic field are
considered. The coefficients of energy eigenvalues expansion up to 75th order
in powers of are obtained for these states. The series for energy
eigenvalues and wave functions are summed up to 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 -- model for the linear chain, and we show
that we are able to reproduce exactly the dimerized ground (ket) state at
. The dimerized phase is stable over a range of values for
around 0.5. We present evidence of symmetry breaking by considering
the ket- and bra-state correlation coefficients as a function of . 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 CaVO (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