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Register a new userGround state and excitation spectra of a strongly correlated lattice by the coupled cluster method
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Authors
Alessandro Mirone
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We apply Coupled Cluster Method to a strongly correlated lattice and develop the Spectral Coupled Cluster equations by finding an approximation to the resolvent operator, that gives the spectral response for an certain class of probe operators. We apply the method to a $MnO_2$ plane model with a parameters choice which corresponds to previous experimental works and which gives a non-nominal symmetry ground state. We show that this state can be observed using our Spectral Coupled Cluster Method by probing the Coupled Cluster solution obtained from the nominal reference state. In this case one observes a negative energy resonance which corresponds to the true ground state.
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We adapt the Coupled Cluster Method to solid state strongly correlated lattice Hamiltonians extending the Coupled Cluster linear response method to the calculation of electronic spectra and obtaining the space-time Fourier transforms of generic Greens functions. We apply our method to the $MnO_2$ plane with orbital and magnetic ordering, to interpret electron energy loss experimental data, and to the Hubbard model, where we get insight into a possible pairing mechanism.
We introduce cluster-based mean-field, perturbation and coupled-cluster theories to describe the ground state of strongly-correlated spin systems. In cluster mean-field, the ground state wavefunction is written as a simple tensor product of optimized cluster states. The cluster-language and the mean-field nature of the ansatz allows for a straightforward improvement based on perturbation theory and coupled-cluster, to account for inter-cluster correlations. We present benchmark calculations on the 2D square $J_1-J_2$ Heisenberg model, using cluster mean-field, second-order perturbation theory and coupled-cluster. We also present an extrapolation scheme that allows us to compute thermodynamic limit energies very accurately. Our results indicate that, even with relatively small clusters, the correlated methods can provide an accurate description of the Heisenberg model in the regimes considered. Some ways to improve the results presented in this work are discussed.
We present an exact solution of an experimentally realizable and strongly interacting one-dimensional spin system which is a limiting case of a quantum Ising model with long range interaction in a transverse and longitudinal field. Pronounced quantum fluctuations lead to a strongly correlated liquid ground state. For open boundary conditions the ground state manifold consists of four degenerate sectors whose quantum numbers are determined by the orientation of the edge spins. Explicit expressions for the entanglement properties, the excitation gap as well as the exact wave functions for a couple of excited states are analytically derived and discussed.
Since in coupled-cluster (CC) theory ground-state and excitation energies are eigenvalues of a non-Hermitian matrix, these energies can in principle take on complex values. In this paper we discuss the appearance of complex energy values in CC calculations from a mathematical perspective. We analyze the behaviour of the eigenvalues of Hermitian matrices that are perturbed (in a non-Hermitian manner) by a real parameter. Based on these results we show that for CC calculations with real-valued Hamiltonian matrices the ground-state energy generally takes a real value. Furthermore, we show that in the case of real-valued Hamiltonian matrices complex excitation energies only occur in the context of conical intersections. In such a case, unphysical consequences are encountered such as a wrong dimension of the intersection seam, large numerical deviations from full configuration-interaction (FCI) results, and the square-root-like behaviour of the potential surfaces near the conical intersection. In the case of CC calculations with complex-valued Hamiltonian matrix elements, it turns out that complex energy values are to be expected for ground and excited states when no symmetry is present. We confirm the occurrence of complex energies by sample calculations using a six-state model and by CC calculations for the H2O molecule in a strong magnetic field. We furthermore show that symmetry can prevent the occurrence of complex energy values. Lastly, we demonstrate that in most cases the real part of the complex energy values provides a very good approximation to the FCI energy.
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