Accurate coupled cluster calculations of general quantum antiferromagnets: An example on a frustrated lattice

DAMIAN J. J. FARNELL, J. Schulenburg, Johannes Richter +1 more

The coupled cluster method (CCM) is a method of quantum many-body theory that may provide accurate results for the ground-state properties of lattice quantum spin systems even in the presence of strong frustration and for lattices of arbitrary spatial dimensionality. Here we present a significant extension of the method by introducing an approach that allows an efficient parallelization of computer codes that carry out high-order CCM calculations. We find that we are able to extend such CCM calculations by an order of magnitude higher than ever before utilized in a high-order CCM calculation for an antiferromagnet. Furthermore we use only a relatively modest number of processors, namely, eight. Such very high-order CCM calculations are possible only by using such a parallelized approach. An illustration of the new approach is presented for the ground-state properties of a magnetic material, ${\mathrm{CaV}}_{4}{\mathrm{O}}_{9}$.

R. F. Bishop, DAMIAN J. J. FARNELL

P. W. Leung

P. H. Y. Li, R. F. Bishop

We use the coupled cluster method (CCM) to study a frustrated spin-12J1−J2−J1⊥ Heisenberg antiferromagnet on a bilayer honeycomb lattice with AA stacking. Both nearest-neighbor (NN) and frustrating next-nearest-neighbor antiferromagnetic (AFM) exchange interactions are present in each layer, with respective exchange coupling constants J1 > 0 and J2 ≡ κJ1 > 0. The two layers are coupled with NN AFM exchanges with coupling strength J1⊥≡δJ1>0. We calculate to high orders of approximation within the CCM the zero-field transverse magnetic susceptibility χ in the Néel phase. We thus obtain an accurate estimate of the full boundary of the Néel phase in the κδ plane for the zero-temperature quantum phase diagram. We demonstrate explicitly that the phase boundary derived from χ is fully consistent with that obtained from the vanishing of the Néel magnetic order parameter. We thus conclude that at all points along the Néel phase boundary quasiclassical magnetic order gives way to a nonclassical paramagnetic phase with a nonzero energy gap. The Néel phase boundary exhibits a marked reentrant behavior, which we discuss in detail.

Oleg Derzhko, Taras Krokhmalskii, Johannes Richter

R. F. Bishop, P. H. Y. Li

We study a frustrated spin-$\frac{1}{2}\phantom{\rule{0.16em}{0ex}}{J}_{1}\text{\ensuremath{-}}{J}_{2}\text{\ensuremath{-}}{J}_{3}\text{\ensuremath{-}}{J}_{1}^{\ensuremath{\perp}}$ Heisenberg antiferromagnet on an $AA$-stacked bilayer honeycomb lattice. In each layer we consider nearest-neighbor (NN), next-nearest-neighbor, and next-next-nearest-neighbor antiferromagnetic (AFM) exchange couplings ${J}_{1},\phantom{\rule{0.16em}{0ex}}{J}_{2}$, and ${J}_{3}$, respectively. The two layers are coupled with an AFM NN exchange coupling ${J}_{1}^{\ensuremath{\perp}}\ensuremath{\equiv}\ensuremath{\delta}{J}_{1}$. The model is studied for arbitrary values of $\ensuremath{\delta}$ along the line ${J}_{3}={J}_{2}\ensuremath{\equiv}\ensuremath{\alpha}{J}_{1}$ that includes the most highly frustrated point at $\ensuremath{\alpha}=\frac{1}{2}$, where the classical ground state is macroscopically degenerate. The coupled cluster method is used at high orders of approximation to calculate the magnetic order parameter and the triplet spin gap. We are thereby able to give an accurate description of the quantum phase diagram of the model in the $\ensuremath{\alpha}\ensuremath{\delta}$ plane in the window $0\ensuremath{\le}\ensuremath{\alpha}\ensuremath{\le}1,\phantom{\rule{0.16em}{0ex}}0\ensuremath{\le}\ensuremath{\delta}\ensuremath{\le}1$. This includes two AFM phases with N\'eel and striped order, and an intermediate gapped paramagnetic phase that exhibits various forms of valence-bond crystalline order. We obtain accurate estimations of the two phase boundaries, $\ensuremath{\delta}={\ensuremath{\delta}}_{{c}_{i}}(\ensuremath{\alpha})$, or equivalently, $\ensuremath{\alpha}={\ensuremath{\alpha}}_{{c}_{i}}(\ensuremath{\delta})$, with $i=1$ (N\'eel) and 2 (striped). The two boundaries exhibit an ``avoided crossing'' behavior with both curves being re-entrant. Thus, in this $\ensuremath{\alpha}\ensuremath{\delta}$ window, N\'eel order exists only for values of $\ensuremath{\delta}$ in the range ${\ensuremath{\delta}}_{{c}_{1}}^{<}(\ensuremath{\alpha})<\ensuremath{\delta}<{\ensuremath{\delta}}_{{c}_{1}}^{>}(\ensuremath{\alpha})$, with ${\ensuremath{\delta}}_{{c}_{1}}^{<}(\ensuremath{\alpha})=0$ for $\ensuremath{\alpha}<{\ensuremath{\alpha}}_{{c}_{1}}(0)\ensuremath{\approx}0.46(2)$ and ${\ensuremath{\delta}}_{{c}_{1}}^{<}(\ensuremath{\alpha})>0$ for ${\ensuremath{\alpha}}_{{c}_{1}}(0)<\ensuremath{\alpha}<{\ensuremath{\alpha}}_{1}^{>}\ensuremath{\approx}0.49(1)$, and striped order similarly exists only for values of $\ensuremath{\delta}$ in the range ${\ensuremath{\delta}}_{{c}_{2}}^{<}(\ensuremath{\alpha})<\ensuremath{\delta}<{\ensuremath{\delta}}_{{c}_{2}}^{>}(\ensuremath{\alpha})$, with ${\ensuremath{\delta}}_{{c}_{2}}^{<}(\ensuremath{\alpha})=0$ for $\ensuremath{\alpha}>{\ensuremath{\alpha}}_{{c}_{2}}(0)\ensuremath{\approx}0.600(5)$ and ${\ensuremath{\delta}}_{{c}_{2}}^{<}(\ensuremath{\alpha})>0$ for ${\ensuremath{\alpha}}_{{c}_{2}}(0)>\ensuremath{\alpha}>{\ensuremath{\alpha}}_{2}^{<}\ensuremath{\approx}0.56(1)$.