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arXiv:cond-mat/0701482 · Journal of Physics Condensed Matter

Excited states of quantum many-body interacting systems: a variational coupled-cluster description

Yang Xian

Published May 2, 2007• 9 citations
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Abstract

We extend the recently proposed variational coupled-cluster method to describe excitation states of quantum many-body interacting systems. We discuss, in general terms, both quasiparticle excitations and quasiparticle-density-wave excitations (collective modes). In application to quantum antiferromagnets, we reproduce the well-known spin-wave excitations, i.e. quasiparticle magnons of spin ± 1. In addition, we obtain new, spin-zero magnon-density-wave excitations, which have been missing in Anderson's spin-wave theory. Implications of these new collective modes are discussed.

DOI
10.1088/0953-8984/19/21/216221

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We extend the recently proposed variational coupled-cluster method to describe excitation states of quantum many-body interacting systems. We discuss, in general terms, both quasiparticle excitations and quasiparticle-density-wave excitations (collective modes). In application to quantum antiferromagnets, we reproduce the well-known spin-wave excitations, i.e. quasiparticle magnons of spin ± 1. In addition, we obtain new, spin-zero magnon-density-wave excitations, which have been missing in Anderson's spin-wave theory. Implications of these new collective modes are discussed.
We investigate the quantum dynamics of the spins on different Heisenberg antiferromagnetic spin lattice systems. Firstly, we applied the coupled-cluster method to the spin-1/2 antiferromagnetic \emph{XXZ} model on a square lattice by employing an approximation which contains two-body long-range correlations and high-order four-body local correlations. Improvement is found for the ground-state energy, sublattice magnetization, and the critical anisotropy when comparing with the approximation including the two-body correlations alone. We also obtain the full excitation spectrum which is in good agreement with the quantum Monte Carlo results and the high-order spin-wave theory.Secondly, we study the longitudinal excitations of quantum antiferromagnets on a triangular lattice by a recently proposed microscopic many-body approach based on magnon-density waves. We calculate the full longitudinal excitation spectra of the antiferromagnetic Heisenberg model for a general spin quantum number in the isotropic limit. Similar to the square lattice model, we find that, at the center of the first hexagonal Brillouin zone Γ(q=0)\Gamma(\mathbf q=0)Γ(q=0) and at the magnetic ordering wavevectors ±[Q=(4π/3,0)]\pm[\mathbf Q= (4\pi/3,0)]±[Q=(4π/3,0)], the excitation spectra become gapless in the thermodynamic limit, due to the slow, logarithmic divergence of the structure factor. However, these longitudinal modes on two-dimensional models may be considered as quasi-gapped, as any finite-size effect or small anisotropy will induce a large energy gap, when compared with the counterpart of the transverse spin-wave excitations. We have also investigated the excited states of the quasi-one-dimensional quantum antiferromagnets on hexagonal lattices, including the longitudinal modes based on the magnon-density waves. A model Hamiltonian with a uniaxial single-ion anisotropy is first studied by a spin-wave theory based on the one-boson method; the ground state thus obtained is employed for the study of the longitudinal modes. The full energy spectra of both the transverse modes (i.e., magnons) and the longitudinal modes are obtained as functions of the nearest-neighbor coupling and the anisotropy constants. We have found two longitudinal modes due to the non-collinear nature of the triangular antiferromagnetic order, similar to that of the phenomenological field theory approach by Affleck. The excitation energy gaps due to the anisotropy and the energy gaps of the longitudinal modes without anisotropy are then investigated. We then compares our results for the longitudinal energy gaps at the magnetic wavevectors with the experimental results for several antiferromagnetic compounds with both integer and non-integer spin quantum numbers, and we find good agreements after the higher-order contributions are included in our calculations.
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.
We present an alternative approach based on a diagrammatic technique to the recently proposed variational coupled-cluster method. We apply this method to quantum antiferromagnetic bipartite lattices. In our analysis, infinite resummations of diagrams can be done in a straightforward manner. One such resummation reproduces spin-wave theory (SWT). Approximations beyond SWT can also be easily made. Interestingly, one such approximation produces a convergent, precise number for the order parameter of the one-dimensional isotropic model, in contrast to the well-known divergence of SWT; it also produces improved results for the two-dimensional square-lattice system. We also discuss relations and a possible combination of our approach with other established many-body theories.
By extending our recently proposed magnon-density waves to low dimensions, we investigate, using a microscopic many-body approach, the longitudinal excitations of the quasi-one-dimensional (quasi-1d) and quasi-2d Heisenberg antiferromagnetic systems on a bipartite lattice with a general spin quantum number. We obtain the full energy spectrum of the longitudinal mode as a function of the coupling constants in the original lattice Hamiltonian and find that it always has a nonzero energy gap if the ground state has a long-range order and becomes gapless for the pure isotropic 1d model. The numerical value of the minimum gap in our approximation agrees with that of a longitudinal mode observed in the quasi-1d antiferromagnetic compound KCuF3 at low temperature. It will be interesting to compare values of the energy spectrum at other momenta if their experimental results are available.
The Schrödinger equation is nearly a century old, yet we are still in the midst of uncovering the remarkable phenomena emerging in many-body quantum systems. From superconductivity to anyonic quasiparticles, nature consistently surprises with its rich self-organization. To elucidate and grasp this variety, it is paramount to understand the phases of matter that can occur in many-body ground states, as well as their emergent collective excitations. Of particular interest are topological phases of matter, characterized by exotic excitations or edge phenomena. There exist by now several universal frameworks for gapped systems, i.e., those with an energy gap above the ground state. However, in the last decade, a multitude of gapless quantum wires---effectively one-dimensional systems---have been reported to be topologically non-trivial. A framework for their understanding and classification is missing. In addition to ground state order---topological or otherwise---a more complete picture involves the properties of excitations above the ground state. Alas, little is known about excitations beyond the universal low-energy regime. In part, this is due to a lack of analytical and numerical methods able to describe excitations at finite energies, especially in strongly-interacting systems beyond one dimension. In this thesis, we address these issues: firstly, we build a general understanding of topological phases in one dimension, including both gapped and gapless cases. In particular, we unify previously studied examples into a single framework. Secondly, we develop a novel numerical method for obtaining spectral functions in two dimensions---these give direct insight into the properties of excitations and are moreover experimentally measurable. Using this numerical method, we uncover a variety of robust properties of excitations at finite energies. Part I of this thesis concerns gapped and gapless topological phases in one dimension. In Chapter 2, we first treat the case of non-interacting fermions. Therein, we review the known classification of gapped phases before extending it to the gapless case, showing that exponentially-localized Majorana zero modes can still emerge at the edge when the bulk is gapless. Interacting gapped phases are discussed in Chapter 3, with a focus on symmetry-protected topological order. These have already been classified; our contribution is to provide a non-technical review of this classification as well as showing that many paradigmatic model Hamiltonians can be related to one another. Finally, Chapter 4 introduces the notion of symmetry-enriched quantum criticality, which we propose as a framework for classifying gapless phases. The key message is that in the presence of symmetries, a universality class can divide into distinct phases, characterized by the symmetry action on the low-energy scaling operators. This includes gapless topological phases, with examples hiding in plain sight; we clarify their stability and reinterpret previously studied examples. Part II studies the excitations above the ground states of two-dimensional quantum spin models. The main object of our study is the dynamic spin structure factor; this type of spectral function is reviewed in the first part of Chapter 5. The second part of this chapter introduces a novel matrix-product-state-based algorithm to efficiently compute it, opening a new window on the dynamics of two-dimensional quantum systems. We benchmark this numerical method in Chapter 6 on the exactly-solvable Kitaev model---a paradigmatic topological model realizing a quantum spin liquid. By adding non-integrable Heisenberg perturbations, we identify the first unequivocal theoretical realization of a proximate spin liquid: the ground state becomes conventionally ordered, yet the high-energy spectral properties are structurally similar to those of the nearby Kitaev spin liquid. The latter agrees with aspects of recent inelastic neutron scattering experiments on alpha-RuCl3. In Chapter 7, we turn to one of the oldest models in many-body quantum physics: the spin-1/2 Heisenberg antiferromagnet on the square lattice. Despite its venerable history, there is still disagreement about the physical origin of high-energy spectral features which low-order spin wave theory cannot account for. We provide a simple picture for this strongly-interacting-magnon feature by connecting it to a simple Ising limit. Lastly, Chapter 8 discusses the stability of quasiparticles---collective excitations behaving like a single emergent entity, of which magnons are a prime example. These are often known to be stable at the lowest energies and are presumed to decay whenever this is seemingly allowed by energy and momentum conservation. However, we show that strong interactions can prevent this from happening. We numerically confirm this principle of avoided decay in the (slightly-detuned) Heisenberg antiferromagnet on the triangular lattice. Moreover, we can even identify its fingerprints in existing experimental data on Ba3CoSb2O9 and superfluid helium. In this thesis, we thus enlarge our understanding of quantum phases and their excitations. The identification of the key principles of gapless topological phases in one dimension calls for direct analogues in higher dimensions, waiting to be uncovered. With regard to the robust properties of the excitations identified in this thesis, we are hopeful that these can be extended into a theory of quasiparticle properties away from the universal low-energy regime.