Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

arXiv:2310.19905

Quantum to classical crossover in generalized spin systems -- the temperature-dependent spin dynamics of FeI$_2$

David Dahlbom, D. Brooks, Wilson, M. S., Songxue Chi, Alexander I. Kolesnikov, M. B. Stone, Huibo B. Cao, Y.-W. Li, Kipton M. Barros, Martin Mourigal, Cristian D. Batista, Xiaojian Bai

Published Oct 30, 2023• 0 citations
arXivHTMLPDF

Abstract

Simulating quantum spin systems at finite temperatures is an open challenge in many-body physics. This work studies the temperature-dependent spin dynamics of a pivotal compound, FeI$_2$, to determine if universal quantum effects can be accounted for by a phenomenological renormalization of the dynamical spin structure factor $S(\mathbf{q}, ω)$ measured by inelastic neutron scattering. Renormalization schemes based on the quantum-to-classical correspondence principle are commonly applied at low temperatures to the harmonic oscillators describing normal modes. However, it is not clear how to extend this renormalization to arbitrarily high temperatures. Here we introduce a temperature-dependent normalization of the classical moments, whose magnitude is determined by imposing the quantum sum rule, i.e. $\int dωd\mathbf{q} S(\mathbf{q}, ω) = N_S S (S+1)$ for $N_S$ dipolar magnetic moments. We show that this simple renormalization scheme significantly improves the agreement between the calculated and measured $S(\mathbf{q}, ω)$ for FeI$_{2}$ at all temperatures. Due to the coupled dynamics of dipolar and quadrupolar moments in that material, this renormalization procedure is extended to classical theories based on SU(3) coherent states, and by extension, to any SU(N) coherent state representation of local multipolar moments.

DOI
10.48550/arxiv.2310.19905

Related papers

Quantum-to-classical crossover in generalized spin systems: Temperature-dependent spin dynamics of FeI2

David Dahlbom, F. T. Brooks, M. S. Wilson +9 more

Simulating quantum spin systems at finite temperatures is an open challenge in many-body physics. This work studies the temperature-dependent spin dynamics of a pivotal compound, ${\mathrm{FeI}}_{2}$, to determine if universal quantum effects can be accounted for by a phenomenological renormalization of the dynamical spin structure factor $S(\mathbf{q},\ensuremath{\omega})$ measured by inelastic neutron scattering. Renormalization schemes based on the quantum-to-classical correspondence principle are commonly applied at low temperatures to the harmonic oscillators describing normal modes. However, it is not clear how to extend this renormalization to arbitrarily high temperatures. Here we introduce a temperature-dependent normalization of the classical moments, the magnitude of which is determined by imposing the quantum sum rule, e.g., $\ensuremath{\int}d\ensuremath{\omega}d\mathbf{q}S(\mathbf{q},\ensuremath{\omega})={N}_{S}S(S+1)$ for ${N}_{S}$ dipolar magnetic moments. We show that this simple renormalization scheme significantly improves the agreement between the calculated and measured $S(\mathbf{q},\ensuremath{\omega})$ for ${\mathrm{FeI}}_{2}$ at all temperatures. Due to the coupled dynamics of dipolar and quadrupolar moments in that material, this renormalization procedure is extended to classical theories based on SU(3) coherent states, and by extension, to any $\mathrm{SU}(N)$ coherent state representation of local multipolar moments.

Physical review. B./Physical review. B•Jan 26, 2024•21 citations

Understanding temperature-dependent SU(3) spin dynamics in the S = 1 antiferromagnet Ba2FeSi2O7

Seung-Hwan Do, Hao Zhang, David Dahlbom +9 more

Abstract Quantum magnets admit more than one classical limit and N-level systems with strong single-ion anisotropy are expected to be described by a classical approximation based on SU(N) coherent states. Here we test this hypothesis by modeling finite temperature inelastic neutron scattering (INS) data of the effective spin-one antiferromagnet Ba2FeSi2O7. The measured dynamic structure factor is calculated with a generalized Landau-Lifshitz dynamics for SU(3) spins. Unlike the traditional classical limit based on SU(2) coherent states, the results obtained with classical SU(3) spins are in good agreement with the measured temperature-dependent spectrum. The SU(3) approach developed here provides a general framework to understand the broad class of materials comprising weakly coupled antiferromagnetic dimers, trimers, or tetramers, and magnets with strong single-ion anisotropy.

arXiv:2205.11770•npj Quantum Materials•Jan 12, 2023•18 citations

Finite-temperature dynamics of low-dimensional quantum systems with DMRG methods

Alexander C. Tiegel

This thesis is concerned with the numerical study of one-dimensional (1D) spin-1/2 quantum magnets and related method development. Its focus is on the calculation of dynamical spin correlation functions both at zero and finite temperature. This is motivated by the accessibility of dynamical quantities in experiments such as inelastic neutron scattering (INS) and electron spin resonance (ESR). The numerical methods used in this thesis are based on extensions of the density-matrix renormalization group (DMRG) and are formulated in the framework of matrix product states (MPS). While zero-temperature dynamical correlation functions are computed with existing MPS frequency-domain methods, an MPS frequency-domain approach for their calculation at finite temperature is developed in this thesis. The new method combines the Liouville-space formulation of the dynamics with a moment expansion of the dynamical correlation function. The majority of the results are obtained via MPS-based Chebyshev expansions. These numerical techniques are applied to two different model systems describing real materials. The first one is the material copper pyrimidine dinitrate (Cu-PM) which is modeled by a 1D spin-1/2 Heisenberg antiferromagnet with Dzyaloshinskii-Moriya interactions. The spin dynamics of this model is studied in an applied magnetic field and compared to ESR experiments. Zero-temperature calculations for momentum- and frequency-resolved dynamical quantities give direct access to the intensity of the elementary excitations and go beyond the low-energy description by the quantum sine-Gordon model. Thus, a deviation from the Lorentz invariant dispersion for the single-soliton resonance is found. The presence of the strongest boundary bound state previously predicted from a boundary sine-Gordon field theory is confirmed, while composite boundary-bulk excitations have too low intensities to be found in the numerical results. At finite temperature, there is a temperature-induced crossover of the soliton. Moreover, additional temperature effects such as interbreather transitions emerge, which is confirmed by accompanying ESR experiments on Cu-PM over a wide range of the applied field strength. The second system studied in this thesis is the compound BaCu$_2$V$_2$O$_8$. It is shown that the magnetic properties of this quasi-1D material can be described by a strongly alternating antiferromagnetic-ferromagnetic spin-1/2 Heisenberg chain. As found for other dimerized systems, the strong correlations in BaCu$_2$V$_2$O$_8$ persist even at elevated temperatures. Moreover, these correlations lead to an asymmetric lineshape broadening of the magnetic excitations at finite temperature. Upon raising the temperature, an increasingly asymmetric lineshape is observed in high-resolution INS experiments for BaCu$_2$V$_2$O$_8$. In this thesis, the lineshape is calculated by the MPS finite-temperature method developed as a part of this work. Comparing these results to the INS data and the lineshape obtained by a diagrammatic approach, excellent agreement is found over a broad temperature range. This demonstrates that coherent quantum behavior persists at elevated temperatures in BaCu$_2$V$_2$O$_8$ and that it can be predicted quantitatively.

•Jan 1, 2016•1 citation

Universal crossovers and critical dynamics of quantum phase transitions: A renormalization group study of the pseudogap Kondo problem

Lars Fritz, Serge Florens, Matthias Vojta C

The pseudogap Kondo problem, describing a magnetic impurity embedded in an electronic environment with a power-law density of states, displays continuous quantum phase transitions between free and screened moment phases. In this paper we employ renormalization group techniques to analytically calculate universal crossover functions, associated to these transitions, for various observables. Quantitative agreement with the results of Numerical Renormalization Group (NRG) simulations is obtained for temperature-dependent static and zero-temperature dynamic quantities, at and away from criticality. In the notoriously difficult realm of finite-temperature low-frequency dynamics, usually inaccessible to both NRG and perturbative methods, we show that progress can be made by a suitable renormalization procedure in the framework of the Callan-Symanzik equations. Our general strategy can be extended to other zero-temperature phase transitions, both in quantum impurity models and bulk systems.

arXiv:cond-mat/0604603•Physical Review B•Oct 16, 2006•38 citations

Critical spin dynamics of Heisenberg ferromagnets revisited

Dmytro Tarasevych, Peter Kopietz

We calculate the dynamic structure factor $S(\mathbit{k},\ensuremath{\omega})$ in the paramagnetic regime of quantum Heisenberg ferromagnets for temperatures $T$ close to the critical temperature ${T}_{c}$ using our recently developed functional renormalization group approach to quantum spin systems. In $d=3$ dimensions, we find that for small momenta $\mathbit{k}$ and frequencies $\ensuremath{\omega}$ the dynamic structure factor assumes the scaling form $S(\mathbit{k},\ensuremath{\omega})=(\ensuremath{\tau}TG(\mathbit{k})/\ensuremath{\pi})\mathrm{\ensuremath{\Phi}}(k\ensuremath{\xi},\ensuremath{\omega}\ensuremath{\tau})$, where $G(\mathbit{k})$ is the static spin-spin correlation function, $\ensuremath{\xi}$ is the correlation length, and the characteristic timescale $\ensuremath{\tau}$ is proportional to ${\ensuremath{\xi}}^{5/2}$. We explicitly calculate the dynamic scaling function $\mathrm{\ensuremath{\Phi}}(x,y)$ and find satisfactory agreement with neutron scattering experiments probing the critical spin dynamics in EuO and EuS. Precisely at the critical point where $\ensuremath{\xi}=\ensuremath{\infty}$, our result for the dynamic structure factor can be written as $S(\mathbit{k},\ensuremath{\omega})={(\ensuremath{\pi}{\ensuremath{\omega}}_{k})}^{\ensuremath{-}1}{T}_{c}G(\mathbit{k}){\mathrm{\ensuremath{\Psi}}}_{c}(\ensuremath{\omega}/{\ensuremath{\omega}}_{k})$, where ${\ensuremath{\omega}}_{k}\ensuremath{\propto}{k}^{5/2}$. We find that ${\mathrm{\ensuremath{\Psi}}}_{c}(\ensuremath{\nu})$ vanishes as ${\ensuremath{\nu}}^{\ensuremath{-}13/5}$ for large $\ensuremath{\nu}$, and as ${\ensuremath{\nu}}^{3/5}$ for small $\ensuremath{\nu}$. While the large-frequency behavior of ${\mathrm{\ensuremath{\Psi}}}_{c}(\ensuremath{\nu})$ is consistent with calculations based on mode-coupling theory and with perturbative renormalization group calculations to second order in $\ensuremath{\epsilon}=6\ensuremath{-}d$, our result for small frequencies disagrees with previous calculations. We argue that until now, neither experiments nor numerical simulations have been sufficiently accurate to determine the low-frequency behavior of ${\mathrm{\ensuremath{\Psi}}}_{c}(\ensuremath{\nu})$. We also calculate the low-temperature behavior of $S(\mathbit{k},\ensuremath{\omega})$ in one- and two-dimensional ferromagnets and find that it satisfies dynamic scaling with exponent $z=2$ and exhibits a pseudogap for small frequencies.

arXiv:2111.07621•Physical review. B./Physical review. B•Jan 4, 2022•9 citations

Emulation of quantum correlations by classical dynamics in a spin- 1 2 Heisenberg chain

Chaebin Kim, Martin Mourigal

We simulate the dynamical spin structure factor (DSSF) $\mathcal{S}(q,\ensuremath{\omega})$ of the spin-1/2 Heisenberg antiferromagnetic chain using classical simulations. By employing Landau-Lifshitz Dynamics, we emulate quantum correlations through temperature-dependent corrections, including rescaling of magnetic dipoles and renormalization of exchange interactions. Our results closely match Quantum Monte-Carlo calculations for ${k}_{\mathrm{B}}T/J\ensuremath{\gtrsim}1$, extending the applicability of classical dynamics to the challenging case of gapless excitations. At higher temperatures, our simulations comply with general predictions for uncorrelated paramagnetic fluctuations in the infinite temperature limit. Entanglement witnesses derived from the quantum-equivalent DSSF act as sensitive diagnostics for the quantum-to-classical crossover. Their reliability stems from their dependence on spectral features alone, enabling classical dynamics to emulate quantum thresholds without genuine entanglement. This framework also reproduces transverse spin correlations in finite magnetic fields, in agreement with quantum simulations. Together, our results establish quantum-corrected classical dynamics as a scalable and predictive tool for interpreting scattering experiments and exploring quantum correlations in strongly correlated spin systems.

arXiv:2503.19975•Physical review. B./Physical review. B•Nov 24, 2025•3 citations
Quantum to classical crossover in generalized spin systems -- the temperature-dependent spin dynamics of FeI2_22​
Simulating quantum spin systems at finite temperatures is an open challenge in many-body physics. This work studies the temperature-dependent spin dynamics of a pivotal compound, FeI2_22​, to determine if universal quantum effects can be accounted for by a phenomenological renormalization of the dynamical spin structure factor S(q,ω)S(\mathbf{q}, ω)S(q,ω) measured by inelastic neutron scattering. Renormalization schemes based on the quantum-to-classical correspondence principle are commonly applied at low temperatures to the harmonic oscillators describing normal modes. However, it is not clear how to extend this renormalization to arbitrarily high temperatures. Here we introduce a temperature-dependent normalization of the classical moments, whose magnitude is determined by imposing the quantum sum rule, i.e. ∫dωdqS(q,ω)=NSS(S+1)\int dωd\mathbf{q} S(\mathbf{q}, ω) = N_S S (S+1)∫dωdqS(q,ω)=NS​S(S+1) for NSN_SNS​ dipolar magnetic moments. We show that this simple renormalization scheme significantly improves the agreement between the calculated and measured S(q,ω)S(\mathbf{q}, ω)S(q,ω) for FeI2_{2}2​ at all temperatures. Due to the coupled dynamics of dipolar and quadrupolar moments in that material, this renormalization procedure is extended to classical theories based on SU(3) coherent states, and by extension, to any SU(N) coherent state representation of local multipolar moments.
Simulating quantum spin systems at finite temperatures is an open challenge in many-body physics. This work studies the temperature-dependent spin dynamics of a pivotal compound, FeI2{\mathrm{FeI}}_{2}FeI2​, to determine if universal quantum effects can be accounted for by a phenomenological renormalization of the dynamical spin structure factor $S(\mathbf{q},\ensuremath{\omega})$ measured by inelastic neutron scattering. Renormalization schemes based on the quantum-to-classical correspondence principle are commonly applied at low temperatures to the harmonic oscillators describing normal modes. However, it is not clear how to extend this renormalization to arbitrarily high temperatures. Here we introduce a temperature-dependent normalization of the classical moments, the magnitude of which is determined by imposing the quantum sum rule, e.g., $\ensuremath{\int}d\ensuremath{\omega}d\mathbf{q}S(\mathbf{q},\ensuremath{\omega})={N}_{S}S(S+1)$ for NS{N}_{S}NS​ dipolar magnetic moments. We show that this simple renormalization scheme significantly improves the agreement between the calculated and measured $S(\mathbf{q},\ensuremath{\omega})$ for FeI2{\mathrm{FeI}}_{2}FeI2​ at all temperatures. Due to the coupled dynamics of dipolar and quadrupolar moments in that material, this renormalization procedure is extended to classical theories based on SU(3) coherent states, and by extension, to any SU(N)\mathrm{SU}(N)SU(N) coherent state representation of local multipolar moments.
Abstract Quantum magnets admit more than one classical limit and N-level systems with strong single-ion anisotropy are expected to be described by a classical approximation based on SU(N) coherent states. Here we test this hypothesis by modeling finite temperature inelastic neutron scattering (INS) data of the effective spin-one antiferromagnet Ba2FeSi2O7. The measured dynamic structure factor is calculated with a generalized Landau-Lifshitz dynamics for SU(3) spins. Unlike the traditional classical limit based on SU(2) coherent states, the results obtained with classical SU(3) spins are in good agreement with the measured temperature-dependent spectrum. The SU(3) approach developed here provides a general framework to understand the broad class of materials comprising weakly coupled antiferromagnetic dimers, trimers, or tetramers, and magnets with strong single-ion anisotropy.
This thesis is concerned with the numerical study of one-dimensional (1D) spin-1/2 quantum magnets and related method development. Its focus is on the calculation of dynamical spin correlation functions both at zero and finite temperature. This is motivated by the accessibility of dynamical quantities in experiments such as inelastic neutron scattering (INS) and electron spin resonance (ESR). The numerical methods used in this thesis are based on extensions of the density-matrix renormalization group (DMRG) and are formulated in the framework of matrix product states (MPS). While zero-temperature dynamical correlation functions are computed with existing MPS frequency-domain methods, an MPS frequency-domain approach for their calculation at finite temperature is developed in this thesis. The new method combines the Liouville-space formulation of the dynamics with a moment expansion of the dynamical correlation function. The majority of the results are obtained via MPS-based Chebyshev expansions. These numerical techniques are applied to two different model systems describing real materials. The first one is the material copper pyrimidine dinitrate (Cu-PM) which is modeled by a 1D spin-1/2 Heisenberg antiferromagnet with Dzyaloshinskii-Moriya interactions. The spin dynamics of this model is studied in an applied magnetic field and compared to ESR experiments. Zero-temperature calculations for momentum- and frequency-resolved dynamical quantities give direct access to the intensity of the elementary excitations and go beyond the low-energy description by the quantum sine-Gordon model. Thus, a deviation from the Lorentz invariant dispersion for the single-soliton resonance is found. The presence of the strongest boundary bound state previously predicted from a boundary sine-Gordon field theory is confirmed, while composite boundary-bulk excitations have too low intensities to be found in the numerical results. At finite temperature, there is a temperature-induced crossover of the soliton. Moreover, additional temperature effects such as interbreather transitions emerge, which is confirmed by accompanying ESR experiments on Cu-PM over a wide range of the applied field strength. The second system studied in this thesis is the compound BaCu2_22​V2_22​O8_88​. It is shown that the magnetic properties of this quasi-1D material can be described by a strongly alternating antiferromagnetic-ferromagnetic spin-1/2 Heisenberg chain. As found for other dimerized systems, the strong correlations in BaCu2_22​V2_22​O8_88​ persist even at elevated temperatures. Moreover, these correlations lead to an asymmetric lineshape broadening of the magnetic excitations at finite temperature. Upon raising the temperature, an increasingly asymmetric lineshape is observed in high-resolution INS experiments for BaCu2_22​V2_22​O8_88​. In this thesis, the lineshape is calculated by the MPS finite-temperature method developed as a part of this work. Comparing these results to the INS data and the lineshape obtained by a diagrammatic approach, excellent agreement is found over a broad temperature range. This demonstrates that coherent quantum behavior persists at elevated temperatures in BaCu2_22​V2_22​O8_88​ and that it can be predicted quantitatively.
The pseudogap Kondo problem, describing a magnetic impurity embedded in an electronic environment with a power-law density of states, displays continuous quantum phase transitions between free and screened moment phases. In this paper we employ renormalization group techniques to analytically calculate universal crossover functions, associated to these transitions, for various observables. Quantitative agreement with the results of Numerical Renormalization Group (NRG) simulations is obtained for temperature-dependent static and zero-temperature dynamic quantities, at and away from criticality. In the notoriously difficult realm of finite-temperature low-frequency dynamics, usually inaccessible to both NRG and perturbative methods, we show that progress can be made by a suitable renormalization procedure in the framework of the Callan-Symanzik equations. Our general strategy can be extended to other zero-temperature phase transitions, both in quantum impurity models and bulk systems.
We calculate the dynamic structure factor $S(\mathbit{k},\ensuremath{\omega})$ in the paramagnetic regime of quantum Heisenberg ferromagnets for temperatures TTT close to the critical temperature Tc{T}_{c}Tc​ using our recently developed functional renormalization group approach to quantum spin systems. In d=3d=3d=3 dimensions, we find that for small momenta $\mathbit{k}$ and frequencies $\ensuremath{\omega}$ the dynamic structure factor assumes the scaling form $S(\mathbit{k},\ensuremath{\omega})=(\ensuremath{\tau}TG(\mathbit{k})/\ensuremath{\pi})\mathrm{\ensuremath{\Phi}}(k\ensuremath{\xi},\ensuremath{\omega}\ensuremath{\tau})$, where $G(\mathbit{k})$ is the static spin-spin correlation function, $\ensuremath{\xi}$ is the correlation length, and the characteristic timescale $\ensuremath{\tau}$ is proportional to ${\ensuremath{\xi}}^{5/2}$. We explicitly calculate the dynamic scaling function $\mathrm{\ensuremath{\Phi}}(x,y)$ and find satisfactory agreement with neutron scattering experiments probing the critical spin dynamics in EuO and EuS. Precisely at the critical point where $\ensuremath{\xi}=\ensuremath{\infty}$, our result for the dynamic structure factor can be written as $S(\mathbit{k},\ensuremath{\omega})={(\ensuremath{\pi}{\ensuremath{\omega}}_{k})}^{\ensuremath{-}1}{T}_{c}G(\mathbit{k}){\mathrm{\ensuremath{\Psi}}}_{c}(\ensuremath{\omega}/{\ensuremath{\omega}}_{k})$, where ${\ensuremath{\omega}}_{k}\ensuremath{\propto}{k}^{5/2}$. We find that ${\mathrm{\ensuremath{\Psi}}}_{c}(\ensuremath{\nu})$ vanishes as ${\ensuremath{\nu}}^{\ensuremath{-}13/5}$ for large $\ensuremath{\nu}$, and as ${\ensuremath{\nu}}^{3/5}$ for small $\ensuremath{\nu}$. While the large-frequency behavior of ${\mathrm{\ensuremath{\Psi}}}_{c}(\ensuremath{\nu})$ is consistent with calculations based on mode-coupling theory and with perturbative renormalization group calculations to second order in $\ensuremath{\epsilon}=6\ensuremath{-}d$, our result for small frequencies disagrees with previous calculations. We argue that until now, neither experiments nor numerical simulations have been sufficiently accurate to determine the low-frequency behavior of ${\mathrm{\ensuremath{\Psi}}}_{c}(\ensuremath{\nu})$. We also calculate the low-temperature behavior of $S(\mathbit{k},\ensuremath{\omega})$ in one- and two-dimensional ferromagnets and find that it satisfies dynamic scaling with exponent z=2z=2z=2 and exhibits a pseudogap for small frequencies.
We simulate the dynamical spin structure factor (DSSF) $\mathcal{S}(q,\ensuremath{\omega})$ of the spin-1/2 Heisenberg antiferromagnetic chain using classical simulations. By employing Landau-Lifshitz Dynamics, we emulate quantum correlations through temperature-dependent corrections, including rescaling of magnetic dipoles and renormalization of exchange interactions. Our results closely match Quantum Monte-Carlo calculations for ${k}_{\mathrm{B}}T/J\ensuremath{\gtrsim}1$, extending the applicability of classical dynamics to the challenging case of gapless excitations. At higher temperatures, our simulations comply with general predictions for uncorrelated paramagnetic fluctuations in the infinite temperature limit. Entanglement witnesses derived from the quantum-equivalent DSSF act as sensitive diagnostics for the quantum-to-classical crossover. Their reliability stems from their dependence on spectral features alone, enabling classical dynamics to emulate quantum thresholds without genuine entanglement. This framework also reproduces transverse spin correlations in finite magnetic fields, in agreement with quantum simulations. Together, our results establish quantum-corrected classical dynamics as a scalable and predictive tool for interpreting scattering experiments and exploring quantum correlations in strongly correlated spin systems.