Hierarchical structures in the ground state of the spin-$\frac{1}{2}$ antiferromagnetic Heisenberg model on the pyrochlore lattice: a large scale unrestricted variational study

Abstract: The spin-$\frac{1}{2}$ antiferromagnetic Heisenberg model on the pyrochlore lattice(PAFH) is arguably the most well known strongly frustrated quantum magnet in three spatial dimension. As a close analogy of its two dimensional cousin, namely the spin-$\frac{1}{2}$ antiferromagnetic Heisenberg model on the kagome lattice(KAFH), it has long been anticipated that the ground state of the spin-$\frac{1}{2}$ PAFH may host a novel quantum spin liquid. However, due to the rapid scaling of Hilbert space with the linear size of such a three dimensional system, study of the spin-$\frac{1}{2}$ PAFH is limited to rather small clusters and the nature of the ground state in the thermodynamic limit remains elusive. Here we apply a recently developed powerful algorithm to perform large scale unrestricted variational optimization of the ground state of the spin-$\frac{1}{2}$ PAFH. We find that the ground state of the spin-$\frac{1}{2}$ PAFH features a maximally resonating valence bond crystal(VBC) pattern with $2\times2\times2$ periodicity. There are at least four levels of hierarchical structure in such a VBC state, with the first and the second level of hierarchy related to the breaking of the inversion and the translational symmetry. We also find that an nearest-neighboring(NN)-RVB ansatz with $2\times 2\times 2$ periodicity can capture very well the qualitative feature of the maximally resonating VBC state. The ground state energy obtained from the NN-RVB ansatz and the generalized RVB ansatz extrapolate to $-0.4827J/site$ and $-0.4835J/site$ respectively in the thermodynamic limit. These results, which are obtained on clusters containing as many as $N=8^{3}\times4=2048$ sites and wave function containing as many as $N_{v}=16777216$ variational parameters, constitute new benchmarks for the spin-$\frac{1}{2}$ PAFH.