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arXiv:2510.11130 · The Journal of Chemical Physics

Quantum phase transition of sub-Ohmic spin-boson models: An approach by the multiple Davydov D2 Ansatz

Junzhe Tan, Nengji Zhou, Yang Zhao

Published Nov 4, 2025• 2 citations
arXivHTMLPDF

Abstract

The ground state properties and quantum phase transitions of sub-Ohmic spin-boson models are investigated using the multiple Davydov D2Ansatz in conjunction with the variational principle. Three variants of the model are studied: (i) a single bath with diagonal coupling, (ii) two independent baths with diagonal and off-diagonal couplings, and (iii) a single bath with simultaneous diagonal and off-diagonal couplings. For the purely diagonal model, the multiple Davydov D2Ansatz yields critical coupling strengths that are consistent with other methodologies, validating its accuracy and efficiency. In the two-bath model, the competition between diagonal and off-diagonal couplings drives a first-order transition for both symmetric and asymmetric spectral exponents, with the von Neumann exhibiting a continuous peak only under exact symmetry. Finally, for a single bath with simultaneous diagonal and off-diagonal couplings, we demonstrate that a rotational transformation maps the system to an equivalent purely diagonal model, enabling simpler and intuitive physical interpretation and reduced computational complexity.

DOI
10.1063/5.0286482

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The ground state properties and quantum phase transitions of sub-Ohmic spin-boson models are investigated using the multiple Davydov D2Ansatz in conjunction with the variational principle. Three variants of the model are studied: (i) a single bath with diagonal coupling, (ii) two independent baths with diagonal and off-diagonal couplings, and (iii) a single bath with simultaneous diagonal and off-diagonal couplings. For the purely diagonal model, the multiple Davydov D2Ansatz yields critical coupling strengths that are consistent with other methodologies, validating its accuracy and efficiency. In the two-bath model, the competition between diagonal and off-diagonal couplings drives a first-order transition for both symmetric and asymmetric spectral exponents, with the von Neumann exhibiting a continuous peak only under exact symmetry. Finally, for a single bath with simultaneous diagonal and off-diagonal couplings, we demonstrate that a rotational transformation maps the system to an equivalent purely diagonal model, enabling simpler and intuitive physical interpretation and reduced computational complexity.
We have carried out analytical and numerical studies of the spin-boson model in the sub-ohmic regime with the influence of both the diagonal and the off-diagonal coupling accounted for, via the Davydov D1 variational ansatz. While a second-order phase transition is known to be exhibited by this model in the presence of diagonal coupling only, we demonstrate the emergence of a discontinuous first order phase transition upon incorporation of the off-diagonal coupling. A plot of the ground state energy versus magnetization highlights the discontinuous nature of the transition between the isotropic (zero magnetization) state and nematic (finite magnetization) phases. We have also calculated the entanglement entropy and a discontinuity found at a critical coupling strength further supports the discontinuous crossover in the spin-boson model in the presence of off-diagonal coupling. It is further revealed via a canonical transformation approach that for the special case of identical exponents for the spectral densities of the diagonal and the off-diagonal coupling, there exists a continuous crossover from a single localized phase to doubly degenerate localized phase with differing magnetizations.
By employing a variational approach, the density matrix renormalization group (DMRG), the exact diagonalization, and symmetry and mean-field analyses, the ground-state properties of the two-bath spin-boson model with simultaneous diagonal and off-diagonal coupling are systematically studied in the sub-Ohmic regime. A quantum phase transition from a doubly degenerate ``localized phase'' to the other doubly degenerate ``delocalized phase'' is uncovered. Via the multi-D1{\mathrm{D}}_{1}D1​ Ansatz as the variational wave function, transition points are determined accurately, consistent with the results from DMRG and exact diagonalization. An effective spatial dimension deff=2.37(6){d}_{\mathrm{eff}}=2.37(6)deff​=2.37(6) is then estimated, which is found to be compatible with the mean-field prediction. Furthermore, the quantum phase transition is inferred to be of first order for the baths described by a continuous spectral density function. In the single-mode case, however, the transition is softened.
A generalized trial wave function termed as the ``multi-D1{D}_{1}D1​ ansatz'' has been developed to study the ground state of the spin-boson model with simultaneous diagonal and off-diagonal coupling in the sub-Ohmic regime. Ground-state properties including energy and spin polarization are investigated, and the results are consistent with those from exact diagonalization and density matrix renormalization group approaches for the cases involving two oscillators and two baths described by a continuous spectral density function. Breakdown of the rotational and parity symmetries along the continuous quantum phase transition separating the localized phase from the critical phase has been uncovered. Moreover, the phase boundary is determined accurately with the corresponding rotational- and parity-symmetry parameters. A critical value of the spectral exponent s∗=0.49(1){s}^{*}=0.49(1)s∗=0.49(1) is predicted in the weak coupling limit, which is in agreement with the mean-field prediction of 1/21/21/2, but much smaller than the earlier literature estimate of 0.75(1)0.75(1)0.75(1).
Quantum phase transitions (QPTs) in the spin-boson model with/without the rotating-wave approximation (RWA) are systematically investigated through variational calculations using a sub-Ohmic bath with high spectral density. Four cases involving different system-environment interactions are examined, where transition points and critical exponents are accurately determined across varying tunneling strengths. Contrary to prior work, a rich phase diagram is revealed in the tunneling-coupling plane even at the low spectral exponent s<1/2s<1/2s<1/2, with a novel U(1)-symmetric phase being identified. As coupling increases, a multi-stage QPT sequence arises for the tunneling 0<Δ<Δ∗=0.074(1)0<Δ< Δ^*=0.074(1)0<Δ<Δ∗=0.074(1), whereas a single transition occurs beyond this range. Furthermore, an odd-parity phase is found to emerge even under the positive tunneling, exhibiting distinct characteristics relative to the prototype model.
Dynamics of the sub-Ohmic spin-boson model is investigated by employing a multitude of the Davydov D1 trial states, also known as the multi-D1 Ansatz. Accuracy in dynamics simulations is improved significantly over the single D1 Ansatz, especially in the weak system-bath coupling regime. The reliability of the multi-D1 Ansatz for various coupling strengths and initial conditions is also systematically examined, with results compared closely with those of the hierarchy equations of motion and the path integral Monte Carlo approaches. In addition, a coherent-incoherent phase crossover in the nonequilibrium dynamics is studied through the multi-D1 Ansatz. The phase diagram is obtained with a critical point sc = 0.4. For sc < s < 1, the coherent-to-incoherent crossover occurs at a certain coupling strength, while the coherent state recurs at a much larger coupling strength. For s < sc, only the coherent phase exists.
Dynamics of the two-spin spin-boson model in the presence of Ohmic and sub-Ohmic baths is investigated by employing a multitude of the Davydov D1 trial states, also known as the multi-D1 Ansatz. Its accuracy in dynamics simulations of the two-spin SBM is improved significantly over the single D1 Ansatz, especially in the weak to moderately strong coupling regime. Validity of the multi-D1 Ansatz for various coupling strengths is also systematically examined by making use of the deviation vector which quantifies how faithfully the trial state obeys the Schrödinger equation. The time evolution of population difference and entanglement has been studied for various initial conditions and coupling strengths. Careful comparisons are carried out between our approach and three other methods, i.e., the time-dependent numerical renormalization group (TD-NRG) approach, the Bloch-Redfield theory, and a method based on a variational master equation. For strong coupling, the multi-D1 trial state yields consistent results as the TD-NRG approach in the Ohmic regime while the two disagree in the sub-Ohmic regime, where the multi-D1 trial state is shown to be more accurate. For weak coupling, the multi-D1 trial state agrees with the two master-equation methods in the presence of both Ohmic and sub-Ohmic baths, but shows considerable differences with the TD-NRG approach in the presence of a sub-Ohmic bath, calling into question the validity of the TD-NRG results at long times in the literature.