Renyi Entropies of Interacting Fermions from Determinantal Quantum Monte Carlo Simulations

Entanglement measures such as the entanglement entropy have become an indispensable tool to identify the fundamental character of ground states of interacting quantum many-body systems. For systems of interacting spin or bosonic degrees of freedom much recent progress has been made not only in the analytical description of their respective entanglement entropies but also in their numerical classification. Systems of interacting fermionic degrees of freedom however have proved to be more difficult to control, in particular with regard to the numerical understanding of their entanglement properties. Here we report a generalization of the replica technique for the calculation of Renyi entropies to the framework of determinantal Quantum Monte Carlo simulations -- the numerical method of choice for unbiased, large-scale simulations of interacting fermionic systems. We demonstrate the strength of this approach over a recent alternative proposal based on a decomposition in free fermion Green's functions by studying the entanglement entropy of one-dimensional Hubbard systems both at zero and finite temperatures.Comment: 11 pages, 10 figure

Topological Order and Quantum Criticality

In this chapter we discuss aspects of the quantum critical behavior that occurs at a quantum phase transition separating a topological phase from a conventionally ordered one. We concentrate on a family of quantum lattice models, namely certain deformations of the toric code model, that exhibit continuous quantum phase transitions. One such deformation leads to a Lorentz-invariant transition in the 3D Ising universality class. An alternative deformation gives rise to a so-called conformal quantum critical point where equal-time correlations become conformally invariant and can be related to those of the 2D Ising model. We study the behavior of several physical observables, such as non-local operators and entanglement entropies, that can be used to characterize these quantum phase transitions. Finally, we briefly consider the role of thermal fluctuations and related phase transitions, before closing with a short overview of field theoretical descriptions of these quantum critical points.Comment: 24 pages, 7 figures, chapter of the book "Understanding Quantum Phase Transitions", edited by Lincoln D. Carr (CRC Press / Taylor and Francis, 2010); v2: updated reference

Spin-Peierls Instability of Three-Dimensional Spin Liquids with Majorana Fermi Surfaces

Three-dimensional (3D) variants of the Kitaev model can harbor gapless spin liquids with a Majorana Fermi surface on certain tricoordinated lattice structures such as the recently introduced hyperoctagon lattice. Here we investigate Fermi surface instabilities arising from additional spin exchange terms (such as a Heisenberg coupling) which introduce interactions between the emergent Majorana fermion degrees of freedom. We show that independent of the sign and structure of the interactions, the Majorana surface is always unstable. Generically the system spontaneously doubles its unit cell at exponentially small temperatures and forms a spin liquid with line nodes. Depending on the microscopics further symmetries of the system can be broken at this transition. These spin-Peierls instabilities of a 3D spin liquid are closely related to BCS instabilities of fermions.Comment: 7 pages, 3 figure

Optimized ensemble Monte Carlo simulations of dense Lennard-Jones fluids

We apply the recently developed adaptive ensemble optimization technique to simulate dense Lennard-Jones fluids and a particle-solvent model by broad-histogram Monte Carlo techniques. Equilibration of the simulated fluid is improved by sampling an optimized histogram in radial coordinates that shifts statistical weight towards the entropic barriers between the shells of the liquid. Interstitial states in the vicinity of these barriers are identified with unprecedented accuracy by sharp signatures in the quickly converging histogram and measurements of the local diffusivity. The radial distribution function and potential of mean force are calculated to high precision.Comment: 4.2 pages, 6 figure

Finite-temperature phase diagram of the Heisenberg-Kitaev model

We discuss the finite-temperature phase diagram of the Heisenberg-Kitaev model on the hexagonal lattice, which has been suggested to describe the spin-orbital exchange of the effective spin-1/2 momenta in the Mott insulating Iridate Na2IrO3. At zero-temperature this model exhibits magnetically ordered states well beyond the isotropic Heisenberg limit as well as an extended gapless spin liquid phase around the highly anisotropic Kitaev limit. Using a pseudofermion functional renormalization group (RG) approach, we extract both the Curie-Weiss scale and the critical ordering scale (for the magnetically ordered states) from the RG flow of the magnetic susceptibility. The Curie-Weiss scale switches sign -- indicating a transition of the dominant exchange from antiferromagnetic to ferromagnetic -- deep in the magnetically ordered regime. For the latter we find no significant frustration, i.e. a substantial suppression of the ordering scale with regard to the Curie-Weiss scale. We discuss our results in light of recent experimental susceptibility measurements for Na2IrO3.Comment: 4+e pages, 5 figure

A R\'enyi entropy perspective on topological order in classical toric code models

Concepts of information theory are increasingly used to characterize collective phenomena in condensed matter systems, such as the use of entanglement entropies to identify emergent topological order in interacting quantum many-body systems. Here we employ classical variants of these concepts, in particular R\'enyi entropies and their associated mutual information, to identify topological order in classical systems. Like for their quantum counterparts, the presence of topological order can be identified in such classical systems via a universal, subleading contribution to the prevalent volume and boundary laws of the classical R\'enyi entropies. We demonstrate that an additional subleading $O(1)$ contribution generically arises for all R\'enyi entropies $S^{(n)}$ with $n \geq 2$ when driving the system towards a phase transition, e.g. into a conventionally ordered phase. This additional subleading term, which we dub connectivity contribution, tracks back to partial subsystem ordering and is proportional to the number of connected parts in a given bipartition. Notably, the Levin-Wen summation scheme -- typically used to extract the topological contribution to the R\'enyi entropies -- does not fully eliminate this additional connectivity contribution in this classical context. This indicates that the distillation of topological order from R\'enyi entropies requires an additional level of scrutiny to distinguish topological from non-topological $O(1)$ contributions. This is also the case for quantum systems, for which we discuss which entropies are sensitive to these connectivity contributions. We showcase these findings by extensive numerical simulations of a classical variant of the toric code model, for which we study the stability of topological order in the presence of a magnetic field and at finite temperatures from a R\'enyi entropy perspective.Comment: 17 pages, 19 figure

Perturbed vortex lattices and the stability of nucleated topological phases

We study the stability of nucleated topological phases that can emerge when interacting non-Abelian anyons form a regular array. The studies are carried out in the context of Kitaev's honeycomb model, where we consider three distinct types of perturbations in the presence of a lattice of Majorana mode binding vortices -- spatial anisotropy of the vortices, dimerization of the vortex lattice and local random disorder. While all the nucleated phases are stable with respect to weak perturbations of each kind, strong perturbations are found to result in very different behavior. Anisotropy of the vortices stabilizes the strong-pairing like phases, while dimerization can recover the underlying non-Abelian phase. Local random disorder, on the other hand, can drive all the nucleated phases into a gapless thermal metal state. We show that all these distinct behavior can be captured by an effective staggered tight-binding model for the Majorana modes. By studying the pairwise interactions between the vortices, i.e. the amplitudes for the Majorana modes to tunnel between vortex cores, the locations of phase transitions and the nature of the resulting states can be predicted. We also find that due to oscillations in the Majorana tunneling amplitude, lattices of Majorana modes may exhibit a Peierls-like instability, where a dimerized configuration is favored over a uniform lattice. As the nature of the nucleated phases depends only on the Majorana tunneling, our results apply also to other system supporting localized Majorana mode arrays, such as Abrikosov lattices in p-wave superconductors, Wigner crystals in Moore-Read fractional quantum Hall states or arrays of topological nanowires.Comment: 13 pages, 4 pages of appendices, 24 figures. Published versio

Optimized parallel tempering simulations of proteins

We apply a recently developed adaptive algorithm that systematically improves the efficiency of parallel tempering or replica exchange methods in the numerical simulation of small proteins. Feedback iterations allow us to identify an optimal set of temperatures/replicas which are found to concentrate at the bottlenecks of the simulations. A measure of convergence for the equilibration of the parallel tempering algorithm is discussed. We test our algorithm by simulating the 36-residue villin headpiece sub-domain HP-36 wherewe find a lowest-energy configuration with a root-mean-square-deviation of less than 4 Angstroem to the experimentally determined structure.Comment: 22 pages, 7 figure

Quantum spin liquids in frustrated spin-1 diamond antiferromagnets

Motivated by the recent synthesis of the spin-1 A-site spinel NiRh$_{\text 2}$O$_{\text 4}$, we investigate the classical to quantum crossover of a frustrated $J_1$-$J_2$ Heisenberg model on the diamond lattice upon varying the spin length $S$. Applying a recently developed pseudospin functional renormalization group (pf-FRG) approach for arbitrary spin-$S$ magnets, we find that systems with $S \geq 3/2$ reside in the classical regime where the low-temperature physics is dominated by the formation of coplanar spirals and a thermal (order-by-disorder) transition. For smaller local moments $S$=1 or $S$=1/2 we find that the system evades a thermal ordering transition and forms a quantum spiral spin liquid where the fluctuations are restricted to characteristic momentum-space surfaces. For the tetragonal phase of NiRh$_{\text 2}$O$_{\text 4}$, a modified $J_1$-$J_2^-$-$J_2^\perp$ exchange model is found to favor a conventionally ordered N\'eel state (for arbitrary spin $S$) even in the presence of a strong local single-ion spin anisotropy and it requires additional sources of frustration to explain the experimentally observed absence of a thermal ordering transition.Comment: 11 pages, 14 figure