Packings of hard polyhedra have been studied for centuries due to their mathematical aesthetic and more recently for their applications in fields such as nanoscience, granular and colloidal matter, and biology. In all these fields, particle shape is important for structure and properties, especially upon crowding. Here, we explore packing as a function of shape. By combining simulations and analytic calculations, we study three two-parameter families of hard polyhedra and report an extensive and systematic analysis of the densest known packings of more than 55 000 convex shapes. The three families have the symmetries of triangle groups (icosahedral, octahedral, tetrahedral) and interpolate between various symmetric solids (Platonic, Archimedean, Catalan). We find optimal (maximum) packing-density surfaces that reveal unexpected richness and complexity, containing as many as 132 different structures within a single family. Our results demonstrate the importance of thinking about shape not as a static property of an object, in the context of packings, but rather as but one point in a higher-dimensional shape space whose neighbors in that space may have identical or markedly different packings. Finally, we present and interpret our packing results in a consistent and generally applicable way by proposing a method to distinguish regions of packings and classify types of transitions between them.

Quantum fluctuations become particularly relevant in highly frustrated quantum magnets and can lead to new states of matter. We provide a simple and robust scenario for inducing magnetic vortex crystals in frustrated Mott insulators. By considering a quantum paramagnet that has a gapped spectrum with six-fold degenerate low-energy modes, we study the magnetic-field-induced condensation of these modes. We use a dilute gas approximation to demonstrate that a plethora of multi-$\mathbf{Q}$ condensates are stabilized for different combinations of exchange interactions. This rich quantum phase diagram includes magnetic vortex crystals, which are further stabilized by symmetric exchange anisotropies. Because skyrmion and domain-wall crystals have already been predicted and experimentally observed, this novel vortex phase completes the picture of emergent crystals of topologically nontrivial spin configurations.

The Green-Kubo formula relates the spatial diffusion coefficient to the stationary velocity autocorrelation function. We derive a generalization of the Green-Kubo formula that is valid for systems with long-range or nonstationary correlations for which the standard approach is no longer valid. For the systems under consideration, the velocity autocorrelation function $⟨v(t+\tau )v(t)⟩$ asymptotically exhibits a certain scaling behavior and the diffusion is anomalous, $⟨x^2(t)⟩\simeq 2D_{\nu }{t}^{\nu }$. We show how both the anomalous diffusion coefficient $D_{\nu }$ and the exponent $\nu$ can be extracted from this scaling form. Our scaling Green-Kubo relation thus extends an important relation between transport properties and correlation functions to generic systems with scale-invariant dynamics. This includes stationary systems with slowly decaying power-law correlations, as well as aging systems, systems whose properties depend on the age of the system. Even for systems that are stationary in the long-time limit, we find that the long-time diffusive behavior can strongly depend on the initial preparation of the system. In these cases, the diffusivity $D_{\nu }$ is not unique, and we determine its values, respectively, for a stationary or nonstationary initial state. We discuss three applications of the scaling Green-Kubo relation: free diffusion with nonlinear friction corresponding to cold atoms diffusing in optical lattices, the fractional Langevin equation with external noise recently suggested to model active transport in cells, and the Lévy walk with numerous applications, in particular, blinking quantum dots. These examples underline the wide applicability of our approach, which is able to treat very different mechanisms of anomalous diffusion.

We show that Friedel charge oscillation near an interface opens a gap at the Fermi energy for electrons with wave vectors perpendicular to the interface. If the Friedel gaps on two sides of the interface are different, a nonequilibrium effect—shifting of these gaps under bias—leads to asymmetric transport upon reversing the bias polarity. The predicted transport asymmetry is revealed by scanning tunneling potentiometry at monolayer-bilayer interfaces in epitaxial graphene on SiC(0001). This intriguing interfacial transport behavior opens a new avenue toward novel quantum functions such as quantum switching.

Classical rate theories often fail in cases where the observable(s) or order parameter(s) used is a poor reaction coordinate or the observed signal is deteriorated by noise, such that no clear separation between reactants and products is possible. Here, we present a general spectral two-state rate theory for ergodic dynamical systems in thermal equilibrium that explicitly takes into account how the system is observed. The theory allows the systematic estimation errors made by standard rate theories to be understood and quantified. We also elucidate the connection of spectral rate theory with the popular Markov state modeling approach for molecular simulation studies. An optimal rate estimator is formulated that gives robust and unbiased results even for poor reaction coordinates and can be applied to both computer simulations and single-molecule experiments. No definition of a dividing surface is required. Another result of the theory is a model-free definition of the reaction coordinate quality. The reaction coordinate quality can be bounded from below by the directly computable observation quality, thus providing a measure allowing the reaction coordinate quality to be optimized by tuning the experimental setup. Additionally, the respective partial probability distributions can be obtained for the reactant and product states along the observed order parameter, even when these strongly overlap. The effects of both filtering (averaging) and uncorrelated noise are also examined. The approach is demonstrated on numerical examples and experimental single-molecule force-probe data of the p5ab RNA hairpin and the apo-myoglobin protein at low $\mathrm{p}H$, focusing here on the case of two-state kinetics.

The lattice thermal conductivity (${\kappa }_{\omega }$) is a key property for many potential applications of compounds. Discovery of materials with very low or high ${\kappa }_{\omega }$ remains an experimental challenge due to high costs and time-consuming synthesis procedures. High-throughput computational prescreening is a valuable approach for significantly reducing the set of candidate compounds. In this article, we introduce efficient methods for reliably estimating the bulk ${\kappa }_{\omega }$ for a large number of compounds. The algorithms are based on a combination of machine-learning algorithms, physical insights, and automatic ab initio calculations. We scanned approximately 79,000 half-Heusler entries in the AFLOWLIB.org database. Among the 450 mechanically stable ordered semiconductors identified, we find that ${\kappa }_{\omega }$ spans more than 2 orders of magnitude—a much larger range than that previously thought. ${\kappa }_{\omega }$ is lowest for compounds whose elements in equivalent positions have large atomic radii. We then perform a thorough screening of thermodynamical stability that allows us to reduce the list to 75 systems. We then provide a quantitative estimate of ${\kappa }_{\omega }$ for this selected range of systems. Three semiconductors having ${\kappa }_{\omega }<5{\mathrm{Wm}}^{-1}{\mathrm{K}}^{-1}$ are proposed for further experimental study.

We study the temperature dependence of the Gibbs energy of vacancy formation in Al and Cu from $T=0\mathrm{K}$ up to the melting temperature, fully taking into account anharmonic contributions. Our results show that the formation entropy of vacancies is not constant as often assumed but increases almost linearly with temperature. The resulting highly nonlinear temperature dependence in the Gibbs formation energy naturally explains the differences between positron annihilation spectroscopy and differential dilatometry data and shows that nonlinear thermal corrections are crucial to extrapolate high-temperature experimental data to $T=0\mathrm{K}$. Employing these corrections—rather than the linear Arrhenius extrapolation that is commonly assumed in analyzing experimental data—revised formation enthalpies are obtained that differ up to 20% from the previously accepted ones. Using the revised experimental formation enthalpies, we show that a large part of the discrepancies between DFT-GGA and unrevised experimental vacancy formation energies disappears. The substantial shift between previously accepted and the newly revised $T=0\mathrm{K}$ formation enthalpies also has severe consequences in benchmarking ab initio methods against experiments, e.g., in deriving corrections that go beyond commonly used LDA and GGA exchange-correlation functionals such as the AM05 functional.

We report both subdiffraction-limited quantum metrology and quantum-enhanced spatial resolution for the first time in a biological context. Nanoparticles are tracked with quantum-correlated light as they diffuse through an extended region of a living cell in a quantum-enhanced photonic-force microscope. This allows spatial structure within the cell to be mapped at length scales down to 10 nm. Control experiments in water show a 14% resolution enhancement compared to experiments with coherent light. Our results confirm the long-standing prediction that quantum-correlated light can enhance spatial resolution at the nanoscale and in biology. Combined with state-of-the-art quantum light sources, this technique provides a path towards an order of magnitude improvement in resolution over similar classical imaging techniques.

The locking effect is a phenomenon that is unique to quantum information theory and represents one of the strongest separations between the classical and quantum theories of information. The Fawzi-Hayden-Sen locking protocol harnesses this effect in a cryptographic context, whereby one party can encode $n$ bits into $n$ qubits while using only a constant-size secret key. The encoded message is then secure against any measurement that an eavesdropper could perform in an attempt to recover the message, but the protocol does not necessarily meet the composability requirements needed in quantum key distribution applications. In any case, the locking effect represents an extreme violation of Shannon’s classical theorem, which states that information-theoretic security holds in the classical case if and only if the secret key is the same size as the message. Given this intriguing phenomenon, it is of practical interest to study the effect in the presence of noise, which can occur in the systems of both the legitimate receiver and the eavesdropper. This paper formally defines the locking capacity of a quantum channel as the maximum amount of locked information that can be reliably transmitted to a legitimate receiver by exploiting many independent uses of a quantum channel and an amount of secret key sublinear in the number of channel uses. We provide general operational bounds on the locking capacity in terms of other well-known capacities from quantum Shannon theory. We also study the important case of bosonic channels, finding limitations on these channels’ locking capacity when coherent-state encodings are employed and particular locking protocols for these channels that might be physically implementable.

Optomechanical systems can exhibit self-sustained limit cycles where the quantum state of the mechanical resonator possesses nonclassical characteristics such as a strongly negative Wigner density, as was shown recently in a numerical study by Qian et al. [Phys. Rev. Lett. 109, 253601 (2012)]. Here, we derive a Fokker-Planck equation describing mechanical limit cycles in the quantum regime that correctly reproduces the numerically observed nonclassical features. The derivation starts from the standard optomechanical master equation and is based on techniques borrowed from the laser theory due to Haake and Lewenstein. We compare our analytical model with numerical solutions of the master equation based on Monte Carlo simulations and find very good agreement over a wide and so far unexplored regime of system parameters. As one main conclusion, we predict negative Wigner functions to be observable even for surprisingly classical parameters, i.e., outside the single-photon strong-coupling regime, for strong cavity drive and rather large limit-cycle amplitudes. The approach taken here provides a natural starting point for further studies of quantum effects in optomechanics.

We measure the conductance of a quantum point contact while the biased tip of a scanning probe microscope induces a depleted region in the electron gas underneath. At a finite magnetic field, we find plateaus in the real-space maps of the conductance as a function of tip position at integer ($\nu =1$, 2, 3, 4, 6, 8) and fractional ($\nu =1/3$, $2/3$, $5/3$, $4/5$) values of transmission. They resemble theoretically predicted compressible and incompressible stripes of quantum Hall edge states. The scanning tip allows us to shift the constriction limiting the conductance in real space over distances of many microns. The resulting stripes of integer and fractional filling factors are rugged on scales of a few hundred nanometers, i.e., on a scale much smaller than the zero-field elastic mean free path of the electrons. Our experiments demonstrate that microscopic inhomogeneities are relevant even in high-quality samples and lead to locally strongly fluctuating widths of incompressible regions even down to their complete suppression for certain tip positions. The macroscopic quantization of the Hall resistance measured experimentally in a nonlocal contact configuration survives in the presence of these inhomogeneities, and the relevant local energy scale for the $\nu =2$ state turns out to be independent of tip position.

Almost 30 years ago, Durnin discovered that an optical beam with a transverse intensity profile in the form of a Bessel function of the first order is immune to the effects of diffraction. Unlike most laser beams, which spread upon propagation, the transverse distribution of these Bessel beams remains constant. Electrons also obey a wave equation (the Schrödinger equation), and therefore Bessel beams also exist for electron waves. We generate an electron Bessel beam by diffracting electrons from a nanoscale phase hologram. The hologram imposes a conical phase structure on the electron wave-packet spectrum, thus transforming it into a conical superposition of infinite plane waves, that is, a Bessel beam. We verify experimentally that these beams can propagate for 0.6 m without measurable spreading and can also reconstruct their intensity distributions after being partially obstructed by an obstacle. Finally, we show by numerical calculations that the performance of an electron microscope can be increased dramatically through use of these beams.

Inspired by the creation of a fast exchange-only qubit [Medford et al., Phys. Rev. Lett. 111, 050501 (2013)], we develop a theory describing the nonlinear dynamics of two such qubits that are capacitively coupled, when one of them is driven resonantly at a frequency equal to its level splitting. We include conditions of strong driving, where the Rabi frequency is a significant fraction of the level splitting, and we consider situations where the splitting for the second qubit may be the same as or different than the first. We demonstrate that coupling between qubits can be detected by reading the response of the second qubit, even when the coupling between them is only of about 1% of their level splittings, and we calculate entanglement between qubits. Patterns of nonlinear dynamics of coupled qubits and their entanglement are strongly dependent on the geometry of the system, and the specific mechanism of interqubit coupling deeply influences dynamics of both qubits. In particular, we describe the development of irregular dynamics in a two-qubit system, explore approaches for inhibiting it, and demonstrate the existence of an optimal range of coupling strength maintaining stability during the operational time.

The future progress of semi-device-independent quantum information science depends crucially on our ability to bound the strength of the nonlocal correlations achievable with finite-dimensional quantum resources. In this work, we characterize quantum nonlocality under local dimension constraints via a complete hierarchy of semidefinite programming relaxations. In the bipartite case, we find that the first level of the hierarchy returns nontrivial bounds in all cases considered, allowing us to study nonlocality scenarios with four measurement settings on one side and twelve on the other in a normal desktop. In the tripartite case, we apply the hierarchy to derive a Bell-type inequality that can only be violated when each of the three parties has local dimension greater than 2, hence certifying three-dimensional tripartite entanglement in a device-independent way. Finally, we show how the new method can be trivially modified to detect nonseparable measurements in two-qubit scenarios.

We study theoretically two-dimensional single-crystalline sheets of semiconductors that form a honeycomb lattice with a period below 10 nm. These systems could combine the usual semiconductor properties with Dirac bands. Using atomistic tight-binding calculations, we show that both the atomic lattice and the overall geometry influence the band structure, revealing materials with unusual electronic properties. In rocksalt Pb chalcogenides, the expected Dirac-type features are clouded by a complex band structure. However, in the case of zinc-blende Cd-chalcogenide semiconductors, the honeycomb nanogeometry leads to rich band structures, including, in the conduction band, Dirac cones at two distinct energies and nontrivial flat bands and, in the valence band, topological edge states. These edge states are present in several electronic gaps opened in the valence band by the spin-orbit coupling and the quantum confinement in the honeycomb geometry. The lowest Dirac conduction band has $S$-orbital character and is equivalent to the $\pi \text{−}{\pi }^{\star }$ band of graphene but with renormalized couplings. The conduction bands higher in energy have no counterpart in graphene; they combine a Dirac cone and flat bands because of their $P$-orbital character. We show that the width of the Dirac bands varies between tens and hundreds of meV. These systems emerge as remarkable platforms for studying complex electronic phases starting from conventional semiconductors. Recent advancements in colloidal chemistry indicate that these materials can be synthesized from semiconductor nanocrystals.

Large communities of biological oscillators show a prevalent tendency to self-organize in time. This cooperative phenomenon inspired Winfree to formulate a mathematical model that originated the theory of macroscopic synchronization. Despite its fundamental importance, a complete mathematical analysis of the model proposed by Winfree—consisting of a large population of all-to-all pulse-coupled oscillators—is still missing. Here, we show that the dynamics of the Winfree model evolves into the so-called Ott-Antonsen manifold. This important property allows for an exact description of this high-dimensional system in terms of a few macroscopic variables, and also allows for the full investigation of its dynamics. We find that brief pulses are capable of synchronizing heterogeneous ensembles that fail to synchronize with broad pulses, especially for certain phase-response curves. Finally, to further illustrate the potential of our results, we investigate the possibility of “chimera” states in populations of identical pulse-coupled oscillators. Chimeras are self-organized states in which the symmetry of a population is broken into a synchronous and an asynchronous part. Here, we derive three ordinary differential equations describing two coupled populations and uncover a variety of chimera states, including a new class with chaotic dynamics.

We propose a bare-bones stochastic model that takes into account both the geographical distribution of people within a country and their complex network of connections. The model, which is designed to give rise to a scale-free network of social connections and to visually resemble the geographical spread seen in satellite pictures of the Earth at night, gives rise to a power-law distribution for the ranking of cities by population size (but for the largest cities) and reflects the notion that highly connected individuals tend to live in highly populated areas. It also yields some interesting insights regarding Gibrat’s law for the rates of city growth (by population size), in partial support of the findings in a recent analysis of real data [Rozenfeld et al., Proc. Natl. Acad. Sci. U.S.A. 105, 18702 (2008).]. The model produces a nontrivial relation between city population and city population density and a superlinear relationship between social connectivity and city population, both of which seem quite in line with real data.