Dynamical and Topological Properties of the Kitaev Model in a [111] Magnetic Field

The Kitaev model exhibits a Quantum Spin Liquid hosting emergent fractionalized excitations. We study the Kitaev model on the honeycomb lattice coupled to a magnetic field along the [111] axis. Utilizing large scale matrix product based numerical models, we confirm three phases with transitions at different field strengths depending on the sign of the Kitaev exchange: a non-abelian topological phase at low fields, an enigmatic intermediate regime only present for antiferromagnetic Kitaev exchange, and a field-polarized phase. For the topological phase, we numerically observe the expected cubic scaling of the gap and extract the quantum dimension of the non-Abelian anyons. Furthermore, we investigate dynamical signatures of the topological and the field-polarized phase using a matrix product operator based time evolution method.Comment: Changed convention to be in accordance with published articl

Dynamics of the Kitaev-Heisenberg Model

We introduce a matrix-product state based method to efficiently obtain dynamical response functions for two-dimensional microscopic Hamiltonians, which we apply to different phases of the Kitaev-Heisenberg model. We find significant broad high energy features beyond spin-wave theory even in the ordered phases proximate to spin liquids. This includes the phase with zig-zag order of the type observed in $\alpha$-RuCl$_3$, where we find high energy features like those seen in inelastic neutron scattering experiments. Our results provide an example of a natural path for proximate spin liquid features to arise at high energies above a conventionally ordered state, as the diffuse remnants of spin-wave bands intersect to yield a broad peak at the Brillouin zone center.Comment: 7 pages, 8 figure

Quantum spin liquid signatures in Kitaev-like frustrated magnets

Motivated by recent experiments on $\alpha$-RuCl$_3$, we investigate a possible quantum spin liquid ground state of the honeycomb-lattice spin model with bond-dependent interactions. We consider the $K-\Gamma$ model, where $K$ and $\Gamma$ represent the Kitaev and symmetric-anisotropic interactions between spin-1/2 moments on the honeycomb lattice. Using the infinite density matrix renormalization group (iDMRG), we provide compelling evidence for the existence of quantum spin liquid phases in an extended region of the phase diagram. In particular, we use transfer matrix spectra to show the evolution of two-particle excitations with well-defined two-dimensional dispersion, which is a strong signature of quantum spin liquid. These results are compared with predictions from Majorana mean-field theory and used to infer the quasiparticle excitation spectra. Further, we compute the dynamical structure factor using finite size cluster computations and show that the results resemble the scattering continuum seen in neutron scattering experiments on $\alpha$-RuCl$_3$. We discuss these results in light of recent and future experiments.Comment: Modified manuscript: 17 pages, 21 figure

Thermal pure matrix product state in two dimensions: tracking thermal equilibrium from paramagnet down to the Kitaev honeycomb spin liquid state

We show that the matrix product state (MPS) provides a thermal quantum pure state (TPQ) representation in equilibrium in two spatial dimensions over the whole temperature range. We use the Kitaev honeycomb model as a prominent example hosting a quantum spin liquid (QSL) ground state to target the two specific-heat peaks previously solved nearly exactly using the free Majorana fermionic description. Starting from the high-temperature random state, our TPQ-MPS wrapping the cylinder precisely reproduces these peaks, showing that the quantum many-body description based on spins can still capture the emergent itinerant Majorana fermions in a ${\mathbb Z}_2$ gauge field. The truncation process efficiently discards the high-energy states, eventually reaching the long-range entangled topological state.Comment: 13 pages, 4 figures, submission to SciPos

Polarization Plateaus in Hexagonal Water Ice IhI_h

The protons in water ice are subject to so called \emph{ice rules} resulting in an extensive ground state degeneracy. We study how an external electric field reduces this ground state degeneracy in hexagonal water ice I$_h$ within a minimal model. We observe polarization plateaus when the field is aligned along the $[001]$ and $[010]$ directions. In each case, one plateau occurs at intermediate polarization with reduced but still extensive degeneracy. The remaining ground states can be mapped to dimer models on the honeycomb and the square lattice, respectively. Upon tilting the external field, we observe an order-disorder transition of Kasteleyn type into a plateau at saturated polarization and vanishing entropy. This transition is investigated analytically using the Kasteleyn matrix and numerically using a modified directed-loop Monte Carlo simulation. The protons in both cases exhibit algebraically decaying correlations. Moreover, the features of the static structure factor are discussed.Comment: 11 pages, 11 figure

Generic Field-Driven Phenomena in Kitaev Spin Liquids: Canted Magnetism and Proximate Spin Liquid Physics

Topological spin liquids in two spatial dimensions are stable phases in the presence of a small magnetic field, but may give way to field-induced phenomena at intermediate field strengths. Sandwiched between the low-field spin liquid physics and the high-field spin-polarized phase, the exploration of magnetic phenomena in this intermediate regime however often remains elusive to controlled analytical approaches. Here we numerically study such intermediate-field magnetic phenomena for two representative Kitaev models (on the square-octagon and decorated honeycomb lattice) that exhibit either Abelian or non-Abelian topological order in the low-field limit. Using a combination of exact diagonalization and density matrix renormalization group techniques, as well as linear spin-wave theory, we establish the generic features of Kitaev spin liquids in an external magnetic field. While ferromagnetic models typically exhibit a direct transition to the polarized state at a relatively low field strength, antiferromagnetic couplings not only substantially stabilizes the topological spin liquid phase, but generically lead to the emergence of a distinct field-induced intermediate regime, separated by a crossover from the high-field polarized regime. Our results suggest that, for most lattice geometries, this regime generically exhibits significant spin canting, antiferromagnetic spin-spin correlations, and an extended proximate spin liquid regime at finite temperatures. Notably, we identify a symmetry obstruction in the original honeycomb Kitaev model that prevents, at least for certain field directions, the formation of such canted magnetism without breaking symmetries -- consistent with the recent numerical observation of an extended gapless spin liquid in this case.Comment: 13 pages, 16 figures (Appendix: 7 pages, 7 figures

Emergence of a nematic paramagnet via quantum order-by-disorder and pseudo-Goldstone modes in Kitaev magnets

The appearance of nontrivial phases in Kitaev materials exposed to an external magnetic field has recently been a subject of intensive studies. Here, we elucidate the relation between the field-induced ground states of the classical and quantum spin models proposed for such materials, by using the infinite density matrix renormalization group (iDMRG) and the linear spin wave theory (LSWT). We consider the $K \Gamma \Gamma'$ model, where $\Gamma$ and $\Gamma'$ are off-diagonal spin exchanges on top of the dominant Kitaev interaction $K$. Focusing on the magnetic field along the $[111]$ direction, we explain the origin of the nematic paramagnet, which breaks the lattice-rotational symmetry and exists in an extended window of magnetic field, in the quantum model. This phenomenon can be understood as the effect of quantum order-by-disorder in the frustrated ferromagnet with a continuous manifold of degenerate ground states discovered in the corresponding classical model. We compute the dynamical spin structure factors using a matrix operator based time evolution and compare them with the predictions from LSWT. We, thus, provide predictions for future inelastic neutron scattering experiments on Kitaev materials in an external magnetic field along the $[111]$ direction. In particular, the nematic paramagnet exhibits a characteristic pseudo-Goldstone mode which results from the lifting of a continuous degeneracy via quantum fluctuations.Comment: 14 pages, 9 figur

Spurious Symmetry Enhancement and Interaction-Induced Topology in Magnons

Linear spin wave theory (LSWT) is the standard technique to compute the spectra of magnetic excitations in quantum materials. In this paper, we show that LSWT, even under ordinary circumstances, may fail to implement the symmetries of the underlying ordered magnetic Hamiltonian leading to spurious degeneracies. In common with pseudo-Goldstone modes in cases of quantum order-by-disorder these degeneracies tend to be lifted by magnon-magnon interactions. We show how, instead, the correct symmetries may be restored at the level of LSWT. In the process we give examples, supported by nonperturbative matrix product based time evolution calculations, where symmetries dictate that there should be a topological magnon gap but where LSWT fails to open up this gap. We also comment on possible spin split magnons in MnF$_2$ and similar rutiles by analogy to recently proposed altermagnets

Emergence of nematic paramagnet via quantum order-by-disorder and pseudo-Goldstone modes in Kitaev magnets

The appearance of nontrivial phases in Kitaev materials exposed to an external magnetic field has recently been a subject of intensive studies. Here, we elucidate the relation between the field-induced ground states of the classical and quantum spin models proposed for such materials, by using the infinite density matrix renormalization group (iDMRG) and the linear spin wave theory (LSWT). We consider the KΓΓ′ model, where Γ and Γ′ are off-diagonal spin exchanges on top of the dominant Kitaev interaction K. Focusing on the magnetic field along the [111] direction, we explain the origin of the nematic paramagnet, which breaks the lattice-rotational symmetry and exists in an extended window of magnetic field, in the quantum model. This phenomenon can be understood as the effect of quantum order-by-disorder in the frustrated ferromagnet with a continuous manifold of degenerate ground states discovered in the corresponding classical model. We compute the dynamical spin structure factors using a matrix operator based time evolution and compare them with the predictions from LSWT. We, thus, provide predictions for future inelastic neutron scattering experiments on Kitaev materials in an external magnetic field along the [111] direction. In particular, the nematic paramagnet exhibits a characteristic pseudo-Goldstone mode, which results from the lifting of a continuous degeneracy via quantum fluctuations

Fast automated placement of polar hydrogen atoms in protein-ligand complexes

<p>Abstract</p> <p>Background</p> <p>Hydrogen bonds play a major role in the stabilization of protein-ligand complexes. The ability of a functional group to form them depends on the position of its hydrogen atoms. An accurate knowledge of the positions of hydrogen atoms in proteins is therefore important to correctly identify hydrogen bonds and their properties. The high mobility of hydrogen atoms introduces several degrees of freedom: Tautomeric states, where a hydrogen atom alters its binding partner, torsional changes where the position of the hydrogen atom is rotated around the last heavy-atom bond in a residue, and protonation states, where the number of hydrogen atoms at a functional group may change. Also, side-chain flips in glutamine and asparagine and histidine residues, which are common crystallographic ambiguities must be identified before structure-based calculations can be conducted.</p> <p>Results</p> <p>We have implemented a method to determine the most probable hydrogen atom positions in a given protein-ligand complex. Optimality of hydrogen bond geometries is determined by an empirical scoring function which is used in molecular docking. This allows to evaluate protein-ligand interactions with an established model. Also, our method allows to resolve common crystallographic ambiguities such as as flipped amide groups and histidine residues. To ensure high speed, we make use of a dynamic programming approach.</p> <p>Conclusion</p> <p>Our results were checked against selected high-resolution structures from an external dataset, for which the positions of the hydrogen atoms have been validated manually. The quality of our results is comparable to that of other programs, with the advantage of being fast enough to be applied on-the-fly for interactive usage or during score evaluation.</p