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J. Schnack

Publications and source records attributed to J. Schnack.

At least 19 recordsLinked to original sources

Thermal DMRG for quasi one-dimensional magnetic molecules and chains

Density matrix renormalization group methods or tensor network methods in general can not only be used to determine ground states but also to evaluate thermal equilibrium properties. Although convergence is superior for one-dimensional quantum spin systems with nearest neighbor exchange and open boundary conditions, the hope is that these methods can as well be employed to approximate magnetic observables of magnetic molecules with more complex interaction patterns. Here, we study the accuracy that can realistically be achieved for several archetypical quasi one-dimensional structures using the TenPy suite. In our study, we aim at systems that are too large for exact diagonalization or Krylov space methods.

cond-mat.str-el

Magnetocaloric properties of centered molecular quantum spin systems

We investigate the magnetocaloric properties of a class of centered magnetic molecules that are very similar in their magnetic properties. In particular, we study the magnetocaloric response of these molecules in the space of two exchange parameters and as function of the spin quantum numbers. Major figures of merit such as adiabatic temperature change and isothermal entropy change as well as theoretically achievable low temperatures show that overall ferromagnetic interactions are preferential as long as this does not lead to dipolar ordering.

cond-mat.str-el

Theoretical investigations of tetrameric magnetic molecules for sub-kelvin cooling

Magnetic molecules are a class of compounds that is also investigated in view of their magnetocaloric properties. The isothermal entropy change and the adiabatic temperature change are key figures of merit for magnetocaloric performance. Here, we investigate spin systems of realistic molecular structures comprising four spins. In view of potentially large spin quantum numbers as for gadolinium we model these spin systems by a combination of Heisenberg and dipolar spin-spin interactions. It turns out that a tetrahedral structure with ferromagnetic exchange interactions yields the best figures of merit.

physics.chem-ph

Non-ergodic one-magnon magnetization dynamics of the kagome lattice antiferromagnet

The present view of modern physics on non-equilibrium dynamics is that generic systems equilibrate or thermalize under rather general conditions, even closed systems under unitary time evolution. The investigation of exceptions thus not only appears attractive, in view of quantum computing where thermalization is a threat it also seems to be necessary. Here, we present aspects of the one-magnon dynamics on the kagome lattice antiferromagnet as an example of a non-equilibrating dynamics due to flat bands. Similar to the one-dimensional delta chain localized eigenstates also called localized magnons lead to disorder-free localization and prevent the system from equilibration.

cond-mat.str-el

Escaping the Krylov space during finite precision Lanczos

The Lanczos algorithm, introduced by Cornelius Lanczos, has been known for a long time and is widely used in computational physics. While often employed to approximate extreme eigenvalues and eigenvectores of an operator, recently interest in the sequence of basis vectors produced by the algorithm rose in the context of Krylov complexity. Although it is generally accepted and partially proven that the procedure is numerically stable for approximating the eigenvalues, there are numerical problems when investigating the Krylov basis constructed via the Lanczos procedure. In this paper, we show that loss of orthogonality and the attempt of reorthoganalization fall short of understanding and addressing the problem. Instead, the numerical sequence of eigenvectors in finite precision arithmetic escapes the true vector space spanned by the exact Lanczos vectors. This poses the real threat to an interpretation in view of the operator growth hypothesis.

cond-mat.stat-mech

Comparison of various schemes to determine the Young's modulus of disordered carbon nanomembranes compared to crystalline graphene

The determination of mechanical properties such as the Young's modulus provides an important means to compare classical molecular dynamics simulations with materials. In this respect, ultra-thin materials hold several challenges: their volume is ambiguous, and different methods to determine a stress-strain relation deliver different result in particular for disordered systems. Using the example of carbon nanomembranes we discuss three common approaches to the problem and show that stress-strain simulations following experimental setups deliver correct results if adjusted carefully. We provide step-by-step instructions how to perform trustworthy simulations.

cond-mat.mtrl-sci

Permanent oscillations and solitary wave behavior in flatband Heisenberg quantum spin systems

Research on the emergence of thermodynamics in closed quantum systems under unitary time evolution arrived at the consensus that generic systems equilibrate under rather general assumptions. A new focus of the field is thus on exceptions. Persistent oscillations are one possible hallmark of non-ergodic time evolution. While time-crystalline behavior results from, e.g., many-body localization, here we show that ever-revolving solitary waves emerge in flatband Heisenberg quantum spin systems. This phenomenon is rather general for a variety of frustrated spin systems in one, two, and three dimensions as well as for Hubbard systems.

cond-mat.str-el

Magneto- and barocaloric properties of the ferro-antiferromagnetic sawtooth chain

Materials that are susceptible to pressure and external magnetic fields allow the combined use of both for caloric processes. Here we report investigations of the ferromagnetic-antiferromagnetic sawtooth chain that due to its critical behavior not only allows for both barocaloric as well as magnetocaloric processes but also features very large cooling rates in the vicinity of the quantum critical point.

cond-mat.str-el

Non-equilibration, synchronization, and time crystals in isotropic Heisenberg models

Isotropic but otherwise largely arbitrary Heisenberg models in the presence of a homogeneous magnetic field are considered, including various integrable, non-integrable, as well as disordered examples, and not necessarily restricted to one dimension or short-range interactions. Taking for granted that the non-equilibrium initial condition and the spectrum of the field-free model satisfy some very weak requirements, expectation values of generic observables are analytically shown to exhibit permanent long-time oscillations, thus ruling out equilibration. If the model (but not necessarily the initial condition) is translationally invariant, the long-time oscillations are moreover shown to exhibit synchronization in the long run, meaning that they are invariant under arbitrary translations of the observable. Analogous long-time oscillations are also recovered for temporal correlation functions when the system is already at thermal equilibrium from the outset, thus realizing a so-called time crystal.

cond-mat.stat-mech

Non-ergodic one-magnon magnetization dynamics of the antiferromagnetic delta chain

We investigate the one-magnon dynamics of the antiferromagnetic delta chain as a paradigmatic example of tunable equilibration. Depending on the ratio of nearest and next-nearest exchange interactions the spin system exhibits a flat band in one-magnon space - in this case equilibration happens only partially, whereas it appears to be complete with dispersive bands as generally expected for generic Hamiltonians. We provide analytical as well as numerical insight into the phenomenon.

cond-mat.str-el

Studies of decoherence in strongly anisotropic spin triangles with toroidal or general non-collinear easy axes

Magnetic molecules are investigated with respect to their usability as units in future quantum devices. In view of quantum computing, a necessary prerequisite is a long coherence time of superpositions of low-lying levels. In this article, we investigate by means of numerical simulations whether a toroidal structure of single-ion easy anisotropy axes is advantageous as often conjectured. Our results demonstrate that there is no general advantage of toroidal magnetic molecules, but that arrangements of tilted anisotropy axes perform best in many cases.

cond-mat.str-el

Melting of magnetization plateaus for kagome and square-kagome lattice antiferromagnets

Unconventional features of the magnetization curve at zero temperature such as plateaus or jumps are a hallmark of frustrated spin systems. Very little is known about their behavior at non-zero temperatures. Here we investigate the temperature dependence of the magnetization curve of the kagome lattice antiferromagnet in particular at 1/3 of the saturation magnetization for large lattice sizes of up to N=48 spins. We discuss the phenomenon of asymmetric melting and trace it back to a combined effect of unbalanced magnetization steps on either side of the investigated plateau as well as on the behavior of the density of states across the plateau. We compare our findings to the square-kagome lattice that behaves similarly at low temperatures at zero field, but as we will demonstrate differently at 1/3 of the saturation magnetization. Both systems possess a flat one-magnon band and therefore share with the class of flat-band systems the general property that the plateau that precedes the jump to saturation melts asymmetrically but now with a minimal susceptibility that bends towards lower fields with increasing temperature.

cond-mat.str-el

Frustrated magnetism of spin-1/2 Heisenberg diamond and octahedral chains as a statistical-mechanical monomer-dimer problem

It is evidenced that effective lattice-gas models of hard-core monomers and dimers afford a proper description of low-temperature features of spin-1/2 Heisenberg diamond and octahedral chains. Besides monomeric particles assigned within the localized-magnon theory to bound one- and two-magnon eigenstates, the effective monomer-dimer lattice-gas model additionally includes dimeric particles assigned to a singlet-tetramer (singlet-hexamer) state as a cornerstone of dimer-tetramer (tetramer-hexamer) ground state of a spin-1/2 Heisenberg diamond (octahedral) chain. A feasibility of the effective description is confirmed through the exact diagonalization and finite-temperature Lanczos methods. Both quantum spin chains display rich ground-state phase diagrams including discontinuous as well as continuous field-driven phase transitions, whereby the specific heat shows in vicinity of the former phase transitions an extraordinary low-temperature peak coming from a highly-degenerate manifold of low-lying excitations.

cond-mat.stat-mech

Accuracy of the typicality approach using Chebyshev polynomials

Trace estimators allow to approximate thermodynamic equilibrium observables with astonishing accuracy. A prominent representative is the finite-temperature Lanczos method (FTLM) which relies on a Krylov space expansion of the exponential describing the Boltzmann weights. Here we report investigations of an alternative approach which employs Chebyshev polynomials. This method turns out to be also very accurate in general, but shows systematic inaccuracies at low temperatures that can be traced back to an improper behavior of the approximated density of states with and without smoothing kernel. Applications to archetypical quantum spin systems are discussed as examples.

cond-mat.str-el

Observation of phase synchronization and alignment during free induction decay of quantum spins with Heisenberg interactions

Equilibration of observables in closed quantum systems that are described by a unitary time evolution is a meanwhile well-established phenomenon apart from a few equally well-established exceptions. Here we report the surprising theoretical observation that integrable as well as non-integrable spin rings with nearest-neighbor or long-range isotropic Heisenberg interaction not only equilibrate but moreover also synchronize the directions of the expectation values of the individual spins. We highlight that this differs from spontaneous synchronization in quantum dissipative systems. Here, we observe mutual synchronization of local spin directions in closed systems under unitary time evolution. Contrary to dissipative systems, this synchronization is independent of whether the interaction is ferro- or antiferromagnetic. In our numerical simulations, we investigate the free induction decay (FID) of an ensemble of up to $N = 25$ quantum spins with $s = 1/2$ each by solving the time-dependent Schr\"odinger equation numerically exactly. Our findings are related to, but not fully explained by conservation laws of the system. The synchronization is very robust against for instance random fluctuations of the Heisenberg couplings and inhomogeneous magnetic fields. Synchronization is not observed with strong enough symmetry-breaking interactions such as the dipolar interaction. We also compare our results to closed-system classical spin dynamics which does not exhibit phase synchronization due to the lack of entanglement. For classical spin systems the fixed magnitude of individual spins effectively acts like additional $N$ conservation laws.

cond-mat.str-el

Theoretical formation of carbon nanomembranes under realistic conditions using classical molecular dynamics

Carbon nanomembranes made from aromatic precursor molecules are free standing nanometer thin materials of macroscopic lateral dimensions. Although produced in various versions for about two decades not much is known about their internal structure. Here we present a first systematic theoretical attempt to model the formation, structure, and mechanical properties of carbon nanomembranes using classical molecular dynamics simulations. We find theoretical production scenarios under which stable membranes form. They possess pores as experimentally observed. Their Young's modulus, however, is systematically larger than experimentally determined.

cond-mat.mtrl-sci

Anomalous thermodynamics of a quantum spin system with large residual entropy

In contrast to strongly frustrated classical systems, their quantum counterparts typically have a non-degenerate ground state. A counterexample is the celebrated Heisenberg sawtooth spin chain with ferromagnetic zigzag bonds $J_1$ and competing antiferromagnetic basal bonds $J_2$. At a quantum phase transition point $|J_2/J_1|=1/2$, this model exhibits a flat one-magnon excitation band leading to a massively degenerate ground-state manifold which results in a large residual entropy. Thus, for the spin-half model, the residual entropy amounts to exactly one half of its maximum value $\lim_{T\to\infty} S(T)/N = \ln2$. In the present paper we study in detail the role of the spin quantum number $s$ and the magnetic field $H$ in the parameter region around the transition (flat-band) point. For that we use full exact diagonalization up to $N=20$ lattice sites and the finite-temperature Lanczos method up to $N=36$ sites to calculate the density of states as well as the temperature dependence of the specific heat, the entropy and the susceptibility. The study of chain lengths up to $N=36$ allows a careful finite-size analysis. At the flat-band point we find extremely small finite-size effects for spin $s=1/2$, i.e., the numerical data virtually correspond to the thermodynamic limit. In all other cases the finite-size effects are still small and become visible at very low temperatures. In a sizeable parameter region around the flat-band point the former massively degenerate ground-state manifold acts as a large manifold of low-lying excitations leading to extraordinary thermodynamic properties at the transition point as well as in its vicinity such as an additional low-temperature maximum in the specific heat. Moreover, there is a very strong influence of the magnetic field on the low-temperature thermodynamics including an enhanced magnetocaloric effect.

cond-mat.str-el