We present a method that enables the identification and analysis of conformational Markovian transition states from atomistic or coarse-grained molecular dynamics (MD) trajectories. Our algorithm is presented by using both analytical models and examples from MD simulations of the benchmark system helix-forming peptide ${\mathrm{Ala}}_5$, and of larger, biomedically important systems: the 15-lipoxygenase-2 enzyme (15-LOX-2), the epidermal growth factor receptor (EGFR) protein, and the Mga2 fungal transcription factor. The analysis of 15-LOX-2 uses data generated exclusively from biased umbrella sampling simulations carried out at the hybrid ab initio density functional theory (DFT) quantum mechanics/molecular mechanics (QM/MM) level of theory. In all cases, our method automatically identifies the corresponding transition states and metastable conformations in a variationally optimal way, with the input of a set of relevant coordinates, by accurately reproducing the intrinsic slowest relaxation rate of each system. Our approach offers a general yet easy-to-implement analysis method that provides unique insight into the molecular mechanism and the rare but crucial (i.e., rate-limiting) transition states occurring along conformational transition paths in complex dynamical systems such as molecular trajectories.

We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety of modern many-body methods are employed, with exhaustive cross-checks and validation. Approaches for reaching the continuous space limit and the thermodynamic limit are investigated, proposed, and tested. The detailed comparisons provide a benchmark for assessing the current state of the art in many-body computation, and for the development of new methods. The ground-state energy per atom in the linear chain is accurately determined versus bond length, with a confidence bound given on all uncertainties.

We construct a two-dimensional lattice model of fermions coupled to Ising ferromagnetic critical fluctuations. Using extensive sign-problem-free quantum Monte Carlo simulations, we show that the model realizes a continuous itinerant quantum phase transition. In comparison with other similar itinerant quantum critical points (QCPs), our QCP shows a much weaker superconductivity tendency with no superconducting state down to the lowest temperature investigated, hence making the system a good platform for the exploration of quantum critical fluctuations. Remarkably, clear signatures of non-Fermi liquid behavior in the fermion propagators are observed at the QCP. The critical fluctuations at the QCP partially resemble Hertz-Millis-Moriya behavior. However, careful scaling analysis reveals that the QCP belongs to a different universality class, deviating from both $(2+1)\mathrm{D}$ Ising and Hertz-Millis-Moriya predictions.

Understanding the robustness of topological phases of matter in the presence of strong interactions and synthesizing novel strongly correlated topological materials lie among the most important and difficult challenges of modern theoretical and experimental physics. In this work, we present a complete theoretical analysis of the synthetic Creutz-Hubbard ladder, which is a paradigmatic model that provides a neat playground to address these challenges. We give special attention to the competition of correlated topological phases and orbital quantum magnetism in the regime of strong interactions. These results are, furthermore, confirmed and extended by extensive numerical simulations. Moreover, we propose how to experimentally realize this model in a synthetic ladder made of two internal states of ultracold fermionic atoms in a one-dimensional optical lattice. Our work paves the way towards quantum simulators of interacting topological insulators with cold atoms.

Applied network science often involves preprocessing network data before applying a network-analysis method, and there is typically a theoretical disconnect between these steps. For example, it is common to aggregate time-varying network data into windows prior to analysis, and the trade-offs of this preprocessing are not well understood. Focusing on the problem of detecting small communities in multilayer networks, we study the effects of layer aggregation by developing random-matrix theory for modularity matrices associated with layer-aggregated networks with $N$ nodes and $L$ layers, which are drawn from an ensemble of Erdős–Rényi networks with communities planted in subsets of layers. We study phase transitions in which eigenvectors localize onto communities (allowing their detection) and which occur for a given community provided its size surpasses a detectability limit $K^{*}$. When layers are aggregated via a summation, we obtain $K^{*}\propto \mathcal{O}(\sqrt{NL}/T)$, where $T$ is the number of layers across which the community persists. Interestingly, if $T$ is allowed to vary with $L$, then summation-based layer aggregation enhances small-community detection even if the community persists across a vanishing fraction of layers, provided that $T/L$ decays more slowly than $\mathcal{O}(L^{-1/2})$. Moreover, we find that thresholding the summation can, in some cases, cause $K^{*}$ to decay exponentially, decreasing by orders of magnitude in a phenomenon we call super-resolution community detection. In other words, layer aggregation with thresholding is a nonlinear data filter enabling detection of communities that are otherwise too small to detect. Importantly, different thresholds generally enhance the detectability of communities having different properties, illustrating that community detection can be obscured if one analyzes network data using a single threshold.

When an optical field is reflected from a compliant mirror, its intensity and phase become quantum-correlated due to radiation pressure. These correlations form a valuable resource: the mirror may be viewed as an effective Kerr medium generating squeezed states of light, or the correlations may be used to erase backaction from an interferometric measurement of the mirror’s position. To date, optomechanical quantum correlations have been observed in only a handful of cryogenic experiments, owing to the challenge of distilling them from thermomechanical noise. Accessing them at room temperature, however, would significantly extend their practical impact, with applications ranging from gravitational wave detection to chip-scale accelerometry. Here, we observe broadband quantum correlations developed in an optical field due to its interaction with a room-temperature nanomechanical oscillator, taking advantage of its high-cooperativity near-field coupling to an optical microcavity. The correlations manifest as a reduction in the fluctuations of a rotated quadrature of the field, in a frequency window spanning more than an octave below mechanical resonance. This is due to coherent cancellation of the two sources of quantum noise contaminating the measured quadrature—backaction and imprecision. Supplanting the backaction force with an off-resonant test force, we demonstrate the working principle behind a quantum-enhanced “variational” force measurement.

The Kondo insulator samarium hexaboride (${\mathrm{SmB}}_6$) has been intensely studied in recent years as a potential candidate of a strongly correlated topological insulator. One of the most exciting phenomena observed in ${\mathrm{SmB}}_6$ is the clear quantum oscillations appearing in magnetic torque at a low temperature despite the insulating behavior in resistance. These quantum oscillations show multiple frequencies and varied effective masses. The origin of quantum oscillation is, however, still under debate with evidence of both two-dimensional Fermi surfaces and three-dimensional Fermi surfaces. Here, we carry out angle-resolved torque magnetometry measurements in a magnetic field up to 45 T and a temperature range down to 40 mK. With the magnetic field rotated in the (010) plane, the quantum oscillation frequency of the strongest oscillation branch shows a fourfold rotational symmetry. However, in the angular dependence of the amplitude of the same branch, this fourfold symmetry is broken and, instead, a twofold symmetry shows up, which is consistent with the prediction of a two-dimensional Lifshitz-Kosevich model. No deviation of Lifshitz-Kosevich behavior is observed down to 40 mK. Our results suggest the existence of multiple light-mass surface states in ${\mathrm{SmB}}_6$, with their mobility significantly depending on the surface disorder level.

Geometric and electronic surface reconstructions determine the physical and chemical properties of surfaces and, consequently, their functionality in applications. The reconstruction of a surface minimizes its surface free energy in otherwise thermodynamically unstable situations, typically caused by dangling bonds, lattice stress, or a divergent surface potential, and it is achieved by a cooperative modification of the atomic and electronic structure. Here, we combined first-principles calculations and surface techniques (scanning tunneling microscopy, non-contact atomic force microscopy, scanning tunneling spectroscopy) to report that the repulsion between negatively charged polaronic quasiparticles, formed by the interaction between excess electrons and the lattice phonon field, plays a key role in surface reconstructions. As a paradigmatic example, we explain the ($1\times 1$) to ($1\times 2$) transition in rutile ${\mathrm{TiO}}_2(110)$.

Recently, significant progress has been made in ($2+1$)-dimensional conformal field theories without supersymmetry. In particular, it was realized that different Lagrangians may be related by hidden dualities; i.e., seemingly different field theories may actually be identical in the infrared limit. Among all the proposed dualities, one has attracted particular interest in the field of strongly correlated quantum-matter systems: the one relating the easy-plane noncompact ${\mathrm{CP}}^1$ model (${\mathrm{NCCP}}^1$) and noncompact quantum electrodynamics (QED) with two flavors ($N=2$) of massless two-component Dirac fermions. The easy-plane ${\mathrm{NCCP}}^1$ model is the field theory of the putative deconfined quantum-critical point separating a planar ($XY$) antiferromagnet and a dimerized (valence-bond solid) ground state, while $N=2$ noncompact QED is the theory for the transition between a bosonic symmetry-protected topological phase and a trivial Mott insulator. In this work, we present strong numerical support for the proposed duality. We realize the $N=2$ noncompact QED at a critical point of an interacting fermion model on the bilayer honeycomb lattice and study it using determinant quantum Monte Carlo (QMC) simulations. Using stochastic series expansion QMC simulations, we study a planar version of the $S=1/2$ $J\text{−}Q$ spin Hamiltonian (a quantum $XY$ model with additional multispin couplings) and show that it hosts a continuous transition between the $XY$ magnet and the valence-bond solid. The duality between the two systems, following from a mapping of their phase diagrams extending from their respective critical points, is supported by the good agreement between the critical exponents according to the proposed duality relationships. In the $J\text{−}Q$ model, we find both continuous and first-order transitions, depending on the degree of planar anisotropy, with deconfined quantum criticality surviving only up to moderate strengths of the anisotropy. This explains previous claims of no deconfined quantum criticality in planar two-component spin models, which were in the strong-anisotropy regime, and opens doors to further investigations of the global phase diagram of systems hosting deconfined quantum-critical points.

The deconfined quantum critical point (QCP), separating the Néel and valence bond solid phases in a 2D antiferromagnet, was proposed as an example of $(2+1)\mathrm{D}$ criticality fundamentally different from standard Landau-Ginzburg-Wilson-Fisher criticality. In this work, we present multiple equivalent descriptions of deconfined QCPs, and use these to address the possibility of enlarged emergent symmetries in the low-energy limit. The easy-plane deconfined QCP, besides its previously discussed self-duality, is dual to $N_f=2$ fermionic quantum electrodynamics, which has its own self-duality and hence may have an $\mathrm{O}(4)\times Z_2^T$ symmetry. We propose several dualities for the deconfined QCP with SU(2) spin symmetry which together make natural the emergence of a previously suggested SO(5) symmetry rotating the Néel and valence bond solid orders. These emergent symmetries are implemented anomalously. The associated infrared theories can also be viewed as surface descriptions of $(3+1)\mathrm{D}$ topological paramagnets, giving further insight into the dualities. We describe a number of numerical tests of these dualities. We also discuss the possibility of “pseudocritical” behavior for deconfined critical points, and the meaning of the dualities and emergent symmetries in such a scenario.

We demonstrate sensing of inhomogeneous dc magnetic fields by employing entangled trapped ions, which are shuttled in a segmented Paul trap. As sensor states, we use Bell states of the type $|\uparrow \downarrow ⟩+{\mathrm{e}}^{\mathrm{i}\phi }|\downarrow \uparrow ⟩$ encoded in two ${}^{40}{\mathrm{Ca}}^{+}$ ions stored at different locations. The linear Zeeman effect leads to the accumulation of a relative phase $\phi$, which serves for measuring the magnetic-field difference between the constituent locations. Common-mode magnetic-field fluctuations are rejected by the entangled sensor state, which gives rise to excellent sensitivity without employing dynamical decoupling and therefore enables accurate dc sensing. Consecutive measurements on sensor states encoded in the $S_{1/2}$ ground state and in the $D_{5/2}$ metastable state are used to separate an ac Zeeman shift from the linear dc Zeeman effect. We measure magnetic-field differences over distances of up to 6.2 mm, with accuracies down to 300 fT and sensitivities down to $12\mathrm{pT}/\sqrt{\mathrm{Hz}}$. Our sensing scheme features spatial resolutions in the 20-nm range. For optimizing the information gain while maintaining a high dynamic range, we implement an algorithm for Bayesian frequency estimation.

We propose and discuss quantum spin lenses, where quantum states of delocalized spin excitations in an atomic medium are focused in space in a coherent quantum process down to (essentially) single atoms. These can be employed to create controlled interactions in a quantum light-matter interface, where photonic qubits stored in an atomic ensemble are mapped to a quantum register represented by single atoms. We propose Hamiltonians for quantum spin lenses as inhomogeneous spin models on lattices, which can be realized with Rydberg atoms in 1D, 2D, and 3D, and with strings of trapped ions. We discuss both linear and nonlinear quantum spin lenses: in a nonlinear lens, repulsive spin-spin interactions lead to focusing dynamics conditional to the number of spin excitations. This allows the mapping of quantum superpositions of delocalized spin excitations to superpositions of spatial spin patterns, which can be addressed by light fields and manipulated. Finally, we propose multifocal quantum spin lenses as a way to generate and distribute entanglement between distant atoms in an atomic lattice array.

We present a scalable architecture for fault-tolerant topological quantum computation using networks of voltage-controlled Majorana Cooper pair boxes and topological color codes for error correction. Color codes have a set of transversal gates which coincides with the set of topologically protected gates in Majorana-based systems, namely, the Clifford gates. In this way, we establish color codes as providing a natural setting in which advantages offered by topological hardware can be combined with those arising from topological error-correcting software for full-fledged fault-tolerant quantum computing. We provide a complete description of our architecture, including the underlying physical ingredients. We start by showing that in topological superconductor networks, hexagonal cells can be employed to serve as physical qubits for universal quantum computation, and we present protocols for realizing topologically protected Clifford gates. These hexagonal-cell qubits allow for a direct implementation of open-boundary color codes with ancilla-free syndrome read-out and logical $T$ gates via magic-state distillation. For concreteness, we describe how the necessary operations can be implemented using networks of Majorana Cooper pair boxes, and we give a feasibility estimate for error correction in this architecture. Our approach is motivated by nanowire-based networks of topological superconductors, but it could also be realized in alternative settings such as quantum-Hall–superconductor hybrids.

We study scrambling, an avatar of chaos, in a weakly interacting metal in the presence of random potential disorder. It is well known that charge and heat spread via diffusion in such an interacting disordered metal. In contrast, we show within perturbation theory that chaos spreads in a ballistic fashion. The squared anticommutator of the electron-field operators inherits a light-cone-like growth, arising from an interplay of a growth (Lyapunov) exponent that scales as the inelastic electron scattering rate and a diffusive piece due to the presence of disorder. In two spatial dimensions, the Lyapunov exponent is universally related at weak coupling to the sheet resistivity. We are able to define an effective temperature-dependent butterfly velocity, a speed limit for the propagation of quantum information that is much slower than microscopic velocities such as the Fermi velocity and that is qualitatively similar to that of a quantum critical system with a dynamical critical exponent $z>1$.

Recent advances in engineered gradient metasurfaces have enabled unprecedented opportunities for light manipulation using optically thin sheets, such as anomalous refraction, reflection, or focusing of an incident beam. Here, we introduce a concept of multichannel functional metasurfaces, which are able to control incoming and outgoing waves in a number of propagation directions simultaneously. In particular, we reveal a possibility to engineer multichannel reflectors. Under the assumption of reciprocity and energy conservation, we find that there exist three basic functionalities of such reflectors: specular, anomalous, and retroreflections. Multichannel response of a general flat reflector can be described by a combination of these functionalities. To demonstrate the potential of the introduced concept, we design and experimentally test three different multichannel reflectors: three- and five-channel retroreflectors and a three-channel power splitter. Furthermore, by extending the concept to reflectors supporting higher-order Floquet harmonics, we forecast the emergence of other multichannel flat devices, such as isolating mirrors, complex splitters, and multi-functional gratings.

We study how noise in active dendrites affects information transmission. A mismatch of both noise and refractoriness between a dendritic compartment and a somatic compartment is shown to lead to an input-dependent exchange of leadership, where the dendrite entrains the soma for weak stimuli and the soma entrains the dendrite for strong stimuli. Using this simple mechanism, the noise in the dendritic compartment can boost weak signals without affecting the output of the neuron for strong stimuli. We show that these mechanisms give rise to a noise-induced increase of information transmission by neural populations.

The efficient conversion of thermal energy to mechanical work by a heat engine is an ongoing technological challenge. Since the pioneering work of Carnot, it has been known that the efficiency of heat engines is bounded by a fundamental upper limit—the Carnot limit. Theoretical studies suggest that heat engines may be operated beyond the Carnot limit by exploiting stationary, nonequilibrium reservoirs that are characterized by a temperature as well as further parameters. In a proof-of-principle experiment, we demonstrate that the efficiency of a nanobeam heat engine coupled to squeezed thermal noise is not bounded by the standard Carnot limit. Remarkably, we also show that it is possible to design a cyclic process that allows for extraction of mechanical work from a single squeezed thermal reservoir. Our results demonstrate a qualitatively new regime of nonequilibrium thermodynamics at small scales and provide a new perspective on the design of efficient, highly miniaturized engines.

Antidot graphene denotes a monolayer of graphene structured by a periodic array of holes. Its energy dispersion is known to display a gap at the Dirac point. However, since the degeneracy between the $A$ and $B$ sites is preserved, antidot graphene cannot be described by the 2D massive Dirac equation, which is suitable for systems with an inherent $A/B$ asymmetry. From inversion and time-reversal-symmetry considerations, antidot graphene should therefore have zero Berry curvature. In this work, we derive the effective Hamiltonian of antidot graphene from its tight-binding wave functions. The resulting Hamiltonian is a $4\times 4$ matrix with a nonzero intervalley scattering term, which is responsible for the gap at the Dirac point. Furthermore, nonzero Berry curvature is obtained from the effective Hamiltonian, owing to the double degeneracy of the eigenfunctions. The topological manifestation is shown to be robust against randomness perturbations. Since the Berry curvature is expected to induce a transverse conductance, we have experimentally verified this feature through nonlocal transport measurements, by fabricating three antidot graphene samples with a triangular array of holes, a fixed periodicity of 150 nm, and hole diameters of 100, 80, and 60 nm. All three samples display topological nonlocal conductance, with excellent agreement with the theory predictions.

The Seebeck coefficient $S$ of the cuprate ${\mathrm{YBa}}_2{\mathrm{Cu}}_3{\mathrm{O}}_y$ is measured in magnetic fields large enough to suppress superconductivity, at hole dopings $p=0.11$ and $p=0.12$, for heat currents along the $a$ and $b$ directions of the orthorhombic crystal structure. For both directions, $S/T$ decreases and becomes negative at low temperature, a signature that the Fermi surface undergoes a reconstruction due to broken translational symmetry. Above a clear threshold field, a strong new feature appears in $S_b$, for conduction along the $b$ axis only. We attribute this feature to the onset of 3D-coherent unidirectional charge-density-wave modulations seen by x-ray diffraction, also along the $b$ axis only. Because these modulations have a sharp onset temperature well below the temperature where $S/T$ starts to drop towards negative values, we infer that they are not the cause of Fermi-surface reconstruction. Instead, the reconstruction must be caused by the quasi-2D bidirectional modulations that develop at significantly higher temperature. The unidirectional order only confers an additional anisotropy to the already reconstructed Fermi surface, also manifest as an in-plane anisotropy of the resistivity.

Processing of digital images is continuously gaining in volume and relevance, with concomitant demands on data storage, transmission, and processing power. Encoding the image information in quantum-mechanical systems instead of classical ones and replacing classical with quantum information processing may alleviate some of these challenges. By encoding and processing the image information in quantum-mechanical systems, we here demonstrate the framework of quantum image processing, where a pure quantum state encodes the image information: we encode the pixel values in the probability amplitudes and the pixel positions in the computational basis states. Our quantum image representation reduces the required number of qubits compared to existing implementations, and we present image processing algorithms that provide exponential speed-up over their classical counterparts. For the commonly used task of detecting the edge of an image, we propose and implement a quantum algorithm that completes the task with only one single-qubit operation, independent of the size of the image. This demonstrates the potential of quantum image processing for highly efficient image and video processing in the big data era.