Investigations of molecular magnets are driven both by prospective applications in future storage technology or quantum computing as well as by fundamental questions. Nowadays numerical simulation techniques and computer capabilities make it possible to investigate spin Hamiltonians with realistic arrangements of local anisotropy tensors. In this contribution I will discuss the magnetic response of a small spin system with special emphasis on non-collinear alignments of the local anisotropy axes.
Most {\em ab initio} calculations on fullerene molecules have been carried out based on the paradigm of the Hückel model. This is consistent with the restricted nature of the independent-particle model underlying such calculations, even in single-reference-based correlated approaches. On the other hand, previous works on some of these molecules using model Hamiltonians have clearly indicated the importance of short-range inter-atomic spin-spin correlations. In this work, we consider {\em ab initio} non-collinear Hartree--Fock (HF) solutions for representative fullerene systems: the bowl, cage,…
We apply the plaquette renormalization scheme of tensor network states [Phys. Rev. E, 83, 056703 (2011)] to study the spin-1/2 frustrated Heisenberg J1-J2 model on a L*L square lattice with L = 8, 16 and 32. By treating tensor elements as variational parameters, we obtain the ground states for different J2/J1 values, and investigate the staggered magnetic order parameters, the nearest-neighbor spin-spin correlations and the plaquette order parameters. In addition to the well-known Néel-order and collinear-order at low and high J2/J1, we observe a plaquette order at intermediate J2/J1. A contin…
Numerical exact diagonalization is the ultimate method of choice in order to discuss static, dynamic, and thermodynamic properties of quantum systems. In this article we consider Heisenberg spin-systems and extend the range of applicability of the exact diagonalization method by showing how the irreducible tensor operator technique can be combined with an unrestricted use of general point-group symmetries. We also present ideas how to use spin-rotational and point-group symmetries in order to obtain approximate spectra.
We investigate tree tensor network states for quantum chemistry. Tree tensor network states represent one of the simplest generalizations of matrix product states and the density matrix renormalization group. While matrix product states encode a one-dimensional entanglement structure, tree tensor network states encode a tree entanglement structure, allowing for a more flexible description of general molecules. We describe an optimal tree tensor network state algorithm for quantum chemistry. We introduce the concept of half-renormalization which greatly improves the efficiency of the calculatio…
We derive ab inito exchange parameters for general non-collinear magnetic configurations, in terms of a multiple scattering formalism. We show that the general exchange formula has an anisotropic-like term even in the absence of spin-orbit coupling, and that this term is large, for instance for collinear configuration in bcc Fe, whereas for fcc Ni it is quite small. We demonstrate that keeping this term leads to that one should consider a biquadratic effective spin Hamiltonian even in case of collinear arrangement. In non-collinear systems this term results in new tensor elements, that are imp…
In the highly frustrated pyrochlore magnet spins form a lattice of corner sharing tetrahedra. We show that the tetrahedral ``molecule'' at the heart of this structure undergoes a Jahn-Teller distortion when lattice motion is coupled to the antiferromagnetism. We extend this analysis to the full pyrochlore lattice by means of Landau theory and argue that it should exhibit spin-Peierls phases with bond order but no spin order. We find a range of Neel phases, with collinear, coplanar and noncoplanar order. While collinear Neel phases are easiest to generate microscopically, we also exhibit an int…
We present a new class of tensor network states that are specifically designed to capture the electron correlation of a molecule of arbitrary structure. In this ansatz, the electronic wave function is represented by a Complete-Graph Tensor Network (CGTN) ansatz which implements an efficient reduction of the number of variational parameters by breaking down the complexity of the high-dimensional coefficient tensor of a full-configuration-interaction (FCI) wave function. We demonstrate that CGTN states approximate ground states of molecules accurately by comparison of the CGTN and FCI expansion …
We theoretically investigate a nonlinear spin Hall effect in $\mathcal{PT}$-symmetric antiferromagnetic metals, which serve as an efficient spin current generator. We elucidate that an emergent spin-dependent Berry curvature dipole is a microscopic origin of the nonlinear spin Hall effect, which becomes nonzero with neither relativistic spin-orbit coupling, uniform magnetization, nor spin-split band structure. By analyzing a microscopic antiferromagnetic model without spin-orbit coupling for an intuitive understanding of the phenomena, we elucidate essential hopping processes and a condition t…
In this work we investigate Wigner localization at very low densities by means of the exact diagonalization of the Hamiltonian. This yields numerically exact results. In particular, we study a quasi-one-dimensional system of two electrons that are confined to a ring by three-dimensional gaussians placed along the ring perimeter. To characterize the Wigner localization we study several appropriate observables, namely the two-body reduced density matrix, the localization tensor and the particle-hole entropy. We show that the localization tensor is the most promising quantity to study Wigner loca…
The spin-1/2 Heisenberg antiferromagnet on the distorted honeycomb (DHC) lattice is studied by means of the tensor renormalization group method. It is unveiled that the system has a quantum phase transition of second-order between the gapped quantum dimer phase and a collinear Neel phase at the critical point of coupling ratio α_{c} = 0.54, where the quantum critical exponents ν= 0.69(2) and γ= 1.363(8) are obtained. The quantum criticality is found to fall into the O(3) universality class. A ground-state phase diagram in the field-coupling ratio plane is proposed, where the phases such as the…
Tensor hypercontraction for self-consistent vertex corrected GW with static and dynamic screening; applications to molecules and solids with superexchange
Using an SU(2) invariant finite-temperature tensor network algorithm, we provide strong numerical evidence in favor of an Ising transition in the collinear phase of the spin-1/2 $J_1-J_2$ Heisenberg model on the square lattice. In units of $J_2$, the critical temperature reaches a maximal value of $T_c/J_2\simeq 0.18$ around $J_2/J_1\simeq 1.0$. It is strongly suppressed upon approaching the zero-temperature boundary of the collinear phase $J_2/J_1\simeq 0.6$, and it vanishes as $1/\log(J_2/J_1)$ in the large $J_2/J_1$ limit, as predicted by Chandra, Coleman and Larkin [Phys. Rev. Lett. 64, 88…
We consider an implementation of the adiabatic spin dynamics approach in a tight-binding description of the electronic structure. The adiabatic approximation for spin-degrees of freedom assumes that the faster electronic degrees of freedom are always in a quasi-equilibrium state, which significantly reduces the numerical complexity in comparison to the full electron dynamics. Non-collinear magnetic configurations are stabilized by a constraining field, which allows to directly obtain the effective magnetic field from the negative of the constraining field. While the dynamics are shown to conse…
Motivated by the experimental realization of quantum spin models of polar molecule KRb in optical lattices, we analyze the spin 1/2 dipolar Heisenberg model with competing anisotropic, long-range exchange interactions. We show that, by tilting the orientation of dipoles using an external electric field, the dipolar spin system on square lattice comes close to a maximally frustrated region similar, but not identical, to that of the $J_1$-$J_2$ model. This provides a simple yet powerful route to potentially realize a quantum spin liquid without the need for a triangular or kagome lattice. The gr…
