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Physical Review B

Iterative variational approach to finite many-body systems

Michelangelo Sambataro, D. Gambacurta, L. Lo Monaco

Published Jan 20, 2011• 11 citations
Publisher

Abstract

A procedure is discussed that searches for the best description of the eigenstates of a Hamiltonian of a finite quantum many-body system in terms of a selected set of physically relevant configurations. The procedure resorts to iterative sequences of diagonalizations in spaces of very reduced size. Each diagonalization provides an energy-based importance measure that governs the selection of the configurations to be included in the states. The procedure is strictly variational and preserves the symmetries of the Hamiltonian throughout the iterative process. We report on some test applications to the Na${}_{8}$ metal cluster. A series of calculations is performed on a Hartree-Fock basis for a number of orbitals ranging from 5 to 20. In the case of 5 (10) orbitals, we compare the low-lying spectra generated with our procedure to complete (truncated) configuration interaction calculations. The procedure accurately reproduces the results in the complete space. In the most complex cases of 15 and 20 orbitals (the latter involving a many-particle space of 10${}^{11}$ states), we construct the ground state and study its structure. The analysis highlights the efficiency of the method in generating the most appropriate model space for the description of individual eigenstates of the Hamiltonian.

DOI
10.1103/physrevb.83.045102

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We discuss a multistep variational approach for the study of many-body correlations. The approach is developed in a boson formalism (bosons representing particle-hole excitations) and based on an iterative sequence of diagonalizations in subspaces of the full boson space. The purpose of these diagonalizations is that of searching for the best approximation of the ground state of the system. The procedure also leads us to define a set of excited states and, at the same time, of operators which generate these states as a result of their action on the ground state. We examine the cases in which these operators carry one-particle one-hole and up to two-particle two-hole excitations. We also explore the possibility of associating bosons to Tamm-Dancoff excitations and of describing the spectrum in terms of only a selected group of these. Tests within an exactly solvable three-level model are provided.
Selected configuration interaction (SCI) obtains accurate many-body solutions by variationally diagonalising the Hamiltonian in a sparse, iteratively selected set of configurations, but can lose compactness when the target state has broad configurational support. We introduce selected stabilizer interaction (SSI), a fully classical, SCI-inspired method that instead iteratively constructs a nonorthogonal subspace spanned by a systematically enlargeable set of selected stabilizer states. A single stabilizer, generated by Clifford operations, can encode a structured superposition of (possibly exponentially) many configurations, shifting the relevant compression from configurational to stabilizer sparsity. We benchmark ground-state energies, fidelities, superposition degrees and required expansion lengths against exact diagonalization and equivalent SCI schemes for the transverse-field Ising, XXZ Heisenberg, and Hubbard models, finding particularly strong compression from the stabilizer representation in the spin models, and increasing advantage with system size for these systems. The results establish a proof of principle for heuristic selected stabilizer diagonalization, while also identifying particular challenges in symmetry handling and effective exploration of the stabilizer space.
We present a numerical, non-perturbative framework for constructing effective Hamiltonians that describe the dynamics of low-energy degrees of freedom within a restricted Hilbert space in quantum many-body systems. The approach is based on block diagonalization guided by a minimal-deformation principle imposed within a selected target sector. The formulation is designed to remain compatible with the numerical linked-cluster expansion. For gapped systems, the relation between minimal deformation and cluster additivity requires careful treatment when excited eigenstates contain finite admixtures of the ground state. After establishing a cluster-additive basis that reproduces the Hörmann-Schmidt construction, the minimal-deformation criterion uniquely determines the effective Hamiltonian within each excitation sector. The same criterion also provides a practical numerical procedure for selecting relevant low-energy eigenstates, including regimes characterized by strong level mixing and avoided crossings. The framework is illustrated using two spin models: the one-dimensional transverse-field Ising model as a benchmark and the two-dimensional Shastry-Sutherland model with Dzyaloshinskii-Moriya interactions, relevant to SrCu _2 2 (BO _3 3 ) _2 2 . In both cases, the resulting effective Hamiltonians accurately capture the excitation dynamics and the associated band structures.
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A method is described to construct the ground state of a general pairing Hamiltonian for a finite nuclear systemas a product of collective, real, distinct pairs. These are determined sequentially via an iterative variational procedure that resorts to diagonalizations of the Hamiltonian in restricted model spaces. Different applications of themethod are provided that include comparisonswith exact and projected BCS results. The quantities that are examined are correlation energies, occupation numbers and pair transfer matrix elements. The method is seen to work well leading, under some circumstances, to solutions that are basically exact.
We discuss a multistep variational approach to collective excitations. The approach is developed in a boson formalism (bosons representing particle-hole excitations) and based on an iterative sequence of diagonalizations in subspaces of the full boson space. The purpose of these diagonalizations is that of searchingf or the best approximation of the ground state of the system. The procedure also leads us to define a set of excited states and, at the same time, of operators which generate these states as a result of their action on the ground state. We examine the cases in which these operators carry one-particle-one-hole and up to two-particle-two-hole excitations. We also explore the possibility of associating bosons to Tamm-Dancoff excitations and of describing the spectrum in terms of only a selected group of these. Tests within an exactly solvable three-level model are provided.