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Journal of Physics A Mathematical and General

Cluster-expansion representation

M. A. García‐Bach, Daniel Klein

Published Jan 7, 1996• 4 citations
Publisher

Abstract

We describe how starting from a type of nearest-neighbour localized wavefunction cluster expansion one may conveniently build up a locally correlated orthonormal `many-body' basis for a linear-chain system. The initial correlated cluster expansion approximant to the ground state plays the role of a `vacuum' while the other members of the basis are single or multiple excitations above this. The scheme is illustrated for the case of two states per site, in application to the linear-chain Heisenberg model.

DOI
10.1088/0305-4470/29/1/012

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The Journal of Chemical Physics•Jun 15, 1976•8 citations
We describe how starting from a type of nearest-neighbour localized wavefunction cluster expansion one may conveniently build up a locally correlated orthonormal many-body' basis for a linear-chain system. The initial correlated cluster expansion approximant to the ground state plays the role of a vacuum' while the other members of the basis are single or multiple excitations above this. The scheme is illustrated for the case of two states per site, in application to the linear-chain Heisenberg model.
Ground-state instability to bond alternation in long linear chains is considered from the point of view of valence-bond (VB) theory. This instability is viewed as the consequence of a long-range order (LRO) which is expected if the ground state is reasonably described in terms of the Kekul\'e states (with nearest-neighbor singlet pairing). It is argued that the bond alternation and associated LRO predicted by this simple, VB picture is retained for certain linear Heisenberg models; many-body VB calculations on spin s=12s=\frac{1}{2}s=21​ and s=1s=1s=1 chains are carried out in a test of this argument.
The method of correlated basis functions provides a means of systematically exploiting our intuitive understanding of real physical systems. Here we seek especially to develop a formalism for describing systems of strongly interacting fermions, for example, nuclei and liquid He3{\mathrm{He}}^{3}He3, using a complete set of correlated functions ${\ensuremath{\Psi}}_{\mathrm{m}}=\frac{F{\ensuremath{\Phi}}_{\mathrm{m}}}{{({\ensuremath{\Phi}}_{\mathrm{m}}, {F}^{2}{\ensuremath{\Phi}}_{\mathrm{m}})}^{\frac{1}{2}}}$. FFF is taken as a product of two-body factors, $\ensuremath{\Pi}{i<j}^{}[f({r}_{\mathrm{ij}})]$, the f(rij)f({r}_{\mathrm{ij}})f(rij​) embodying at least the correlations arising from strong short-range repulsions; and ${{\ensuremath{\Phi}}_{\mathrm{m}}}$, a set of independent-particle-model functions which might serve as a basis in the absence of highly singular interactions. The matrix elements Hmn{\mathfrak{H}}_{\mathrm{mn}}Hmn​, Nmn{\mathfrak{N}}_{\mathrm{mn}}Nmn​ of the Hamiltonian and identity operators with respect to the correlated basis ${{\ensuremath{\Psi}}_{\mathrm{m}}}$ are evaluated by generalization of cluster-expansion techniques developed originally for the calculation of the partition function of a classical imperfect gas and adapted to the quantum-mechanical many-body problem by Iwamoto and Yamada. Contributions to our expansions for the Hmn{\mathfrak{H}}_{\mathrm{mn}}Hmn​ are classified according to order of magnitude in the quantity $\ensuremath{\rho}\ensuremath{\omega}$, where $\ensuremath{\omega}=\ensuremath{\int}({f}^{2}(r)\ensuremath{-}1)d\mathrm{r}$ is a "correlation parameter" and $\ensuremath{\rho}$ the average particle density. To the extent that $|\ensuremath{\rho}\ensuremath{\omega}|$ is small, it provides a true expansion parameter. A detailed technical discussion of the cluster expansions is given, with special emphasis on their symmetry properties upon truncation. Although the many-body problem is soluble by simultaneous diagonalization of the matrices (Hmn{\mathfrak{H}}_{\mathrm{mn}}Hmn​) and (Nmn{\mathfrak{N}}_{\mathrm{mn}}Nmn​), it is preferable first to transform to an orthonormal basis of "unperturbed" correlated functions ${{\ensuremath{\Theta}}_{\mathrm{m}}}$ with respect to which the Hamiltonian and identity operators have the matrix representations (Hmn{H}_{\mathrm{mn}}Hmn​) and $({N}_{\mathrm{mn}})=({\ensuremath{\delta}}_{\mathrm{mn}})$, and then to attempt the separate diagonalization of (Hmn{H}_{\mathrm{mn}}Hmn​). In general, such a transformation is expedited by the L\"owdin procedure carried out to the desired order in $\ensuremath{\rho}\ensuremath{\omega}$. However, a Schmidt orthogonalization scheme might prove more advantageous in specific cases. Field-theoretic techniques (of both perturbative and nonperturbative nature) may be brought to bear in the diagonalization of (Hmn{H}_{\mathrm{mn}}Hmn​). The inverse of the unitary transformation which takes the basis ${{\ensuremath{\Phi}}_{\mathrm{m}}}$ into the basis ${{\ensuremath{\Theta}}_{\mathrm{m}}}$, applied to the given singular Hamiltonian, leads---for any FFF in the class considered---to a non-singular "effective Hamiltonian." Following this formal cue, we set out to construct explicitly a second-quantized effective Hamiltonian which generates the same matrix elements, to prescribed order in $\ensuremath{\rho}\ensuremath{\omega}$, when operating between independent-particle kets of the model occupation-number representation, as does the given Hamiltonian in the configuration-space representation, between the corresponding correlated functions of the L\"owdin basis. The quasiparticles described by this effective Hamiltonian interact via well-behaved two-body, three-body, \ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}, QQQ-body, \ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{} potentials, in contrast to the highly singular two-body interactions of the real particles. For small $|\ensuremath{\rho}\ensuremath{\omega}|$, the effective two-body forces predominate. An avenue to deeper understanding of the applicability of the nuclear-shell model and the dressed-quasiparticle theory of liquid He3{\mathrm{He}}^{3}He3 has been opened. This article treats only the formalism for a uniform extended medium. Numerical calculations, as well as the extension of the method to finite systems, will follow.
The ground state and low excited states of liquid He3{\mathrm{He}}^{3}He3 (and other fermion systems) can be constructed from a set of basis functions $\ensuremath{\Psi}(|\mathrm{n})={{\ensuremath{\psi}}_{0}}^{B}\ensuremath{\Phi}(|\mathrm{n})$ in which ${{\ensuremath{\psi}}_{0}}^{B}$ is the ground-state boson-type solution of the Schr\"odinger equation and the model functions $\ensuremath{\Phi}(|\mathrm{n})$ are Slater determinants suitable for describing states of the noninteracting Fermion system. Diagonal and nondiagonal matrix elements of the identity and the Hamiltonian operator are evaluated by a cluster-expansion technique. An orthonormal basis system is constructed from $\ensuremath{\Psi}(|\mathrm{n})$ and used to express the Hamiltonian operator in quasiparticle form: a large diagonal component containing constant, linear, quadratic, and cubic terms in free-quasiparticle occupation-number operators and a nondiagonal component representing the residual interactions involved in collisions of two and three free quasiparticles.