Computational methods for finite temperature quantum magnets

We use the density matrix renormalization group method to compute the frequency and momentum-resolved spin-spin correlation functions of a dimerized spin-1/2 chain under a magnetic field at finite temperature. The spectral features strongly depend on the regime of the magnetic field. For increasing magnetic fields, the transitions from a gapped spin liquid phase to a Tomonaga-Luttinger liquid, and then to a totally polarized phase, can be identified in the spectra. Compared to the zero-temperature case, the finite-temperature excitations give rise to additional spectral features that we compute numerically and identify analytically as transitions from thermally excited states. We compute quantitatively the broadening of the dispersion of a single spin-flip excitation due to the temperature and find a strong asymmetric broadening. We discuss the consequences of these findings for neutron experiments on dimerized one-dimensional quantum chains.We use the density matrix renormalization group method to compute the frequency and momentum-resolved spin-spin correlation functions of a dimerized spin-1/2 chain under a magnetic field at finite temperature. The spectral features strongly depend on the regime of the magnetic field. For increasing magnetic fields, the transitions from a gapped spin liquid phase to a Tomonaga-Luttinger liquid, and then to a totally polarized phase, can be identified in the spectra. Compared to the zero-temperature case, the finite-temperature excitations give rise to additional spectral features that we compute numerically and identify analytically as transitions from thermally excited states. We compute quantitatively the broadening of the dispersion of a single spin-flip excitation due to the temperature and find a strong asymmetric broadening. We discuss the consequences of these findings for neutron experiments on dimerized one-dimensional quantum chains.

arXiv:1710.07811Physical review. B./Physical review. BSep 28, 20189 citations

Strong-coupling expansions at finite temperatures: Application to quantum disordered and quantum critical phases

N. Elstner, Rajiv R. P. Singh

By combining conventional finite-temperature many-body perturbation theory with cluster expansions, we develop a systematic method to carry out high order arbitrary temperature perturbative calculations on a computer. The method is well suited to studying the thermodynamic properties of quantum disordered and quantum critical phases at finite temperatures. As an application, we calculate the magnetic susceptibility, internal energy, and specific heat of the bilayer Heisenberg model. It is shown that for a wide range of coupling constants these expansions show excellent convergence at all temperatures. Comparing the direct series (without extrapolations) for the bulk susceptibility to quantum Monte Carlo simulations we find an almost perfect agreement between the two methods even at the quantum critical coupling separating the dimerized and antiferromagnetic phases. The convergence fails only at very low temperatures, which are also difficult to reach by quantum Monte Carlo simulations.By combining conventional finite-temperature many-body perturbation theory with cluster expansions, we develop a systematic method to carry out high order arbitrary temperature perturbative calculations on a computer. The method is well suited to studying the thermodynamic properties of quantum disordered and quantum critical phases at finite temperatures. As an application, we calculate the magnetic susceptibility, internal energy, and specific heat of the bilayer Heisenberg model. It is shown that for a wide range of coupling constants these expansions show excellent convergence at all temperatures. Comparing the direct series (without extrapolations) for the bulk susceptibility to quantum Monte Carlo simulations we find an almost perfect agreement between the two methods even at the quantum critical coupling separating the dimerized and antiferromagnetic phases. The convergence fails only at very low temperatures, which are also difficult to reach by quantum Monte Carlo simulations.

arXiv:cond-mat/9710286Physical review. B, Condensed matterApr 1, 199810 citations

Magnetic Field Effects in Low-Dimensional Quantum Magnets

Adam Iaizzi

Springer thesesJan 1, 20186 citations

Variational model for one-dimensional quantum magnets

Yu. B. Kudasov, R. V. Kozabaranov

arXiv:1801.10602Physics Letters AFeb 27, 20184 citations

Pyrochlore S=12 Heisenberg antiferromagnet at finite temperature

Robin Schäfer, Imre Hagymási, Roderich Moessner +1 more

We use a combination of three computational methods to investigate the notoriously difficult frustrated three-dimensional pyrochlore $S=\frac{1}{2}$ quantum antiferromagnet, at finite temperature $T$ : canonical typicality for a finite cluster of $2\ifmmode\times\else\texttimes\fi{}2\ifmmode\times\else\texttimes\fi{}2$ unit cells (i.e., 32 sites), a finite- $T$ matrix product state method on a larger cluster with 48 sites, and the numerical linked cluster expansion (NLCE) using clusters up to 25 lattice sites, including nontrivial hexagonal and octagonal loops. We calculate thermodynamic properties (energy, specific heat capacity, entropy, susceptibility, magnetization) and the static structure factor. We find a pronounced maximum in the specific heat at $T=0.57J$ , which is stable across finite size clusters and converged in the series expansion. At $T\ensuremath{\approx}0.25J$ (the limit of convergence of our method), the residual entropy per spin is $0.47{k}_{B}ln2$ , which is relatively large compared to other frustrated models at this temperature. We also observe a nonmonotonic dependence on $T$ of the magnetization at low magnetic fields, reflecting the dominantly nonmagnetic character of the low-energy states. A detailed comparison of our results to measurements for the $S=1$ material ${\mathrm{NaCaNi}}_{2}{\mathrm{F}}_{7}$ yields a rough agreement of the functional form of the specific heat maximum, which in turn differs from the sharper maximum of the heat capacity of the spin ice material ${\mathrm{Dy}}_{2}{\mathrm{Ti}}_{2}{\mathrm{O}}_{7}$ .We use a combination of three computational methods to investigate the notoriously difficult frustrated three-dimensional pyrochlore $S=\frac{1}{2}$ quantum antiferromagnet, at finite temperature $T$: canonical typicality for a finite cluster of $2\ifmmode\times\else\texttimes\fi{}2\ifmmode\times\else\texttimes\fi{}2$ unit cells (i.e., 32 sites), a finite-$T$ matrix product state method on a larger cluster with 48 sites, and the numerical linked cluster expansion (NLCE) using clusters up to 25 lattice sites, including nontrivial hexagonal and octagonal loops. We calculate thermodynamic properties (energy, specific heat capacity, entropy, susceptibility, magnetization) and the static structure factor. We find a pronounced maximum in the specific heat at $T=0.57J$, which is stable across finite size clusters and converged in the series expansion. At $T\ensuremath{\approx}0.25J$ (the limit of convergence of our method), the residual entropy per spin is $0.47{k}_{B}ln2$, which is relatively large compared to other frustrated models at this temperature. We also observe a nonmonotonic dependence on $T$ of the magnetization at low magnetic fields, reflecting the dominantly nonmagnetic character of the low-energy states. A detailed comparison of our results to measurements for the $S=1$ material ${\mathrm{NaCaNi}}_{2}{\mathrm{F}}_{7}$ yields a rough agreement of the functional form of the specific heat maximum, which in turn differs from the sharper maximum of the heat capacity of the spin ice material ${\mathrm{Dy}}_{2}{\mathrm{Ti}}_{2}{\mathrm{O}}_{7}$.

arXiv:2003.04898Physical review. B./Physical review. BAug 4, 202060 citations

We use a combination of three computational methods to investigate the notoriously difficult frustrated three-dimensional pyrochlore

S=\frac{1}{2}

quantum antiferromagnet, at finite temperature

T

: canonical typicality for a finite cluster of $2\ifmmode\times\else\texttimes\fi{}2\ifmmode\times\else\texttimes\fi{}2$ unit cells (i.e., 32 sites), a finite-

T

matrix product state method on a larger cluster with 48 sites, and the numerical linked cluster expansion (NLCE) using clusters up to 25 lattice sites, including nontrivial hexagonal and octagonal loops. We calculate thermodynamic properties (energy, specific heat capacity, entropy, susceptibility, magnetization) and the static structure factor. We find a pronounced maximum in the specific heat at

T=0.57J

, which is stable across finite size clusters and converged in the series expansion. At $T\ensuremath{\approx}0.25J$ (the limit of convergence of our method), the residual entropy per spin is

0.47{k}_{B}ln2

, which is relatively large compared to other frustrated models at this temperature. We also observe a nonmonotonic dependence on

T

of the magnetization at low magnetic fields, reflecting the dominantly nonmagnetic character of the low-energy states. A detailed comparison of our results to measurements for the

S=1

material

{\mathrm{NaCaNi}}_{2}{\mathrm{F}}_{7}

yields a rough agreement of the functional form of the specific heat maximum, which in turn differs from the sharper maximum of the heat capacity of the spin ice material

{\mathrm{Dy}}_{2}{\mathrm{Ti}}_{2}{\mathrm{O}}_{7}