Demonstration of the trapped-ion quantum CCD computer architecture.

The trapped-ion quantum charge-coupled device (QCCD) proposal1,2 lays out a blueprint for a universal quantum computer that uses mobile ions as qubits. Analogous to a charge-coupled device (CCD) camera, which stores and processes imaging information as movable electrical charges in coupled pixels, a QCCD computer stores quantum information in the internal state of electrically charged ions that are transported between different processing zones using dynamic electric fields. The promise of the QCCD architecture is to maintain the low error rates demonstrated in small trapped-ion experiments3-5 by limiting the quantum interactions to multiple small ion crystals, then physically splitting and rearranging the constituent ions of these crystals into new crystals, where further interactions occur. This approach leverages transport timescales that are fast relative to the coherence times of the qubits, the insensitivity of the qubit states of the ion to the electric fields used for transport, and the low crosstalk afforded by spatially separated crystals. However, engineering a machine capable of executing these operations across multiple interaction zones with low error introduces many difficulties, which have slowed progress in scaling this architecture to larger qubit numbers. Here we use a cryogenic surface trap to integrate all necessary elements of the QCCD architecture-a scalable trap design, parallel interaction zones and fast ion transport-into a programmable trapped-ion quantum computer that has a system performance consistent with the low error rates achieved in the individual ion crystals. We apply this approach to realize a teleported CNOT gate using mid-circuit measurement6, negligible crosstalk error and a quantum volume7 of 26 = 64. These results demonstrate that the QCCD architecture provides a viable path towards high-performance quantum computers.

Emergent equilibrium in many-body optical bistability.

Many-body systems constructed of quantum-optical building blocks can now be realized in experimental platforms ranging from exciton-polariton fluids to ultracold Rydberg gases, establishing a fascinating interface between traditional many-body physics and the driven-dissipative, nonequilibrium setting of cavity QED. At this interface, the standard techniques and intuitions of both fields are called into question, obscuring issues as fundamental as the role of fluctuations, dimensionality, and symmetry on the nature of collective behavior and phase transitions. Here, we study the driven-dissipative Bose-Hubbard model, a minimal description of numerous atomic, optical, and solid-state systems in which particle loss is countered by coherent driving. Despite being a lattice version of optical bistability, a foundational and patently nonequilibrium model of cavity QED, the steady state possesses an emergent equilibrium description in terms of a classical Ising model. We establish this picture by making new connections between traditional techniques from many-body physics (functional integrals) and quantum optics (the system-size expansion). To lowest order in a controlled expansion-organized around the experimentally relevant limit of weak interactions-the full quantum dynamics reduces to nonequilibrium Langevin equations, which support a phase transition described by model A of the Hohenberg-Halperin classification. Numerical simulations of the Langevin equations corroborate this picture, revealing that canonical behavior associated with the Ising model manifests readily in simple experimental observables.

Exact sampling hardness of Ising spin models.

We study the complexity of classically sampling from the output distribution of an Ising spin model, which can be implemented naturally in a variety of atomic, molecular, and optical systems. In particular, we construct a specific example of an Ising Hamiltonian that, after time evolution starting from a trivial initial state, produces a particular output configuration with probability very nearly proportional to the square of the permanent of a matrix with arbitrary integer entries. In a similar spirit to boson sampling, the ability to sample classically from the probability distribution induced by time evolution under this Hamiltonian would imply unlikely complexity theoretic consequences, suggesting that the dynamics of such a spin model cannot be efficiently simulated with a classical computer. Physical Ising spin systems capable of achieving problem-size instances (i.e., qubit numbers) large enough so that classical sampling of the output distribution is classically difficult in practice may be achievable in the near future. Unlike boson sampling, our current results only imply hardness of exact classical sampling, leaving open the important question of whether a much stronger approximate-sampling hardness result holds in this context. The latter is most likely necessary to enable a convincing experimental demonstration of quantum supremacy. As referenced in a recent paper [A. Bouland, L. Mancinska, and X. Zhang, in Proceedings of the 31st Conference on Computational Complexity (CCC 2016),Leibniz International Proceedings in Informatics (Schloss Dagstuhl-Leibniz-Zentrum fur Informatik, Dagstuhl, 2016)], our result completes the sampling hardness classification of two-qubit commuting Hamiltonians.

Kaleidoscope of quantum phases in a long-range interacting spin-1 chain.

Motivated directly by recent trapped-ion quantum simulation experiments, we carry out a comprehensive study of the phase diagram of a spin-1 chain with XXZ-type interactions that decay as 1/rα , using a combination of finite and infinite-size DMRG calculations, spin-wave analysis, and field theory. In the absence of long-range interactions, varying the spin-coupling anisotropy leads to four distinct and well-studied phases: a ferromagnetic Ising phase, a disordered XY phase, a topological Haldane phase, and an antiferromagnetic Ising phase. If long-range interactions are antiferromagnetic and thus frustrated, we find primarily a quantitative change of the phase boundaries. On the other hand, ferromagnetic (nonfrustrated) long-range interactions qualitatively impact the entire phase diagram. Importantly, for α ≲ 3 long-range interactions destroy the Haldane phase, break the conformal symmetry of the XY phase, give rise to a new phase that spontaneously breaks a U(1) continuous symmetry, and introduce a possibly exotic tricritical point with no direct parallel in short-range interacting spin chains. Importantly, we show that the main signatures of all five phases found could be observed experimentally in the near future.

Topological phases with long-range interactions.

Topological phases of matter are primarily studied in systems with short-range interactions. In nature, however, nonrelativistic quantum systems often exhibit long-range interactions. Under what conditions topological phases survive such interactions, and how they are modified when they do, is largely unknown. By studying the symmetry-protected topological phase of an antiferromagnetic spin-1 chain with 1/r α interactions, we show that two very different outcomes are possible, depending on whether or not the interactions are frustrated. While unfrustrated long-range interactions can destroy the topological phase for α ≲ 3, the topological phase survives frustrated interactions for all α > 0. Our conclusions are based on strikingly consistent results from large-scale matrix-product-state simulations and effective-field-theory calculations, and we expect them to hold for more general interacting spin systems. The models we study can be naturally realized in trapped-ion quantum simulators, opening the prospect for experimental investigation of the issues confronted here.

Entangling two transportable neutral atoms via local spin exchange.

To advance quantum information science, physical systems are sought that meet the stringent requirements for creating and preserving quantum entanglement. In atomic physics, robust two-qubit entanglement is typically achieved by strong, long-range interactions in the form of either Coulomb interactions between ions or dipolar interactions between Rydberg atoms. Although such interactions allow fast quantum gates, the interacting atoms must overcome the associated coupling to the environment and cross-talk among qubits. Local interactions, such as those requiring substantial wavefunction overlap, can alleviate these detrimental effects; however, such interactions present a new challenge: to distribute entanglement, qubits must be transported, merged for interaction, and then isolated for storage and subsequent operations. Here we show how, using a mobile optical tweezer, it is possible to prepare and locally entangle two ultracold neutral atoms, and then separate them while preserving their entanglement. Ground-state neutral atom experiments have measured dynamics consistent with spin entanglement, and have detected entanglement with macroscopic observables; we are now able to demonstrate position-resolved two-particle coherence via application of a local gradient and parity measurements. This new entanglement-verification protocol could be applied to arbitrary spin-entangled states of spatially separated atoms. The local entangling operation is achieved via spin-exchange interactions, and quantum tunnelling is used to combine and separate atoms. These techniques provide a framework for dynamically entangling remote qubits via local operations within a large-scale quantum register.

Quantum simulation. Two-dimensional superexchange-mediated magnetization dynamics in an optical lattice.

The interplay of magnetic exchange interactions and tunneling underlies many complex quantum phenomena observed in real materials. We study nonequilibrium magnetization dynamics in an extended two-dimensional (2D) system by loading effective spin-1/2 bosons into a spin-dependent optical lattice and use the lattice to separately control the resonance conditions for tunneling and superexchange. After preparing a nonequilibrium antiferromagnetically ordered state, we observe relaxation dynamics governed by two well-separated rates, which scale with the parameters associated with superexchange and tunneling. With tunneling off-resonantly suppressed, we observe superexchange-dominated dynamics over two orders of magnitude in magnetic coupling strength. Our experiment will serve as a benchmark for future theoretical work as the detailed dynamics of this 2D, strongly correlated, and far-from-equilibrium quantum system remain out of reach of current computational techniques.

Two-particle quantum interference in tunnel-coupled optical tweezers.

The quantum statistics of atoms is typically observed in the behavior of an ensemble via macroscopic observables. However, quantum statistics modifies the behavior of even two particles. Here, we demonstrate near-complete control over all the internal and external degrees of freedom of two laser-cooled (87)Rb atoms trapped in two optical tweezers. This controllability allows us to observe signatures of indistinguishability via two-particle interference. Our work establishes laser-cooled atoms in optical tweezers as a promising route to bottom-up engineering of scalable, low-entropy quantum systems.

Suppressing the loss of ultracold molecules via the continuous quantum Zeno effect.

We investigate theoretically the suppression of two-body losses when the on-site loss rate is larger than all other energy scales in a lattice. This work quantitatively explains the recently observed suppression of chemical reactions between two rotational states of fermionic KRb molecules confined in one-dimensional tubes with a weak lattice along the tubes [Yan et al., Nature (London) 501, 521 (2013)]. New loss rate measurements performed for different lattice parameters but under controlled initial conditions allow us to show that the loss suppression is a consequence of the combined effects of lattice confinement and the continuous quantum Zeno effect. A key finding, relevant for generic strongly reactive systems, is that while a single-band theory can qualitatively describe the data, a quantitative analysis must include multiband effects. Accounting for these effects reduces the inferred molecule filling fraction by a factor of 5. A rate equation can describe much of the data, but to properly reproduce the loss dynamics with a fixed fillingfraction for all lattice parameters we develop a mean-field model and benchmark it with numerically exacttime-dependent density matrix renormalization group calculations.

[Antimicrobial resistance in Germany. Four years of antimicrobial resistance surveillance (ARS)]. / Daten zur Antibiotikaresistenzlage in Deutschland. Vier Jahre Antibiotika-Resistenz-Surveillance (ARS).

In 2007, the Robert Koch Institute established the infrastructure for the national Antimicrobial Resistance Surveillance (ARS) system. Laboratories submit data of routine susceptibility testing of clinical samples from hospitals as well as from outpatient care settings in a standardized format to the Robert Koch Institute for central processing. The database for the period 2008-2011 comprises data of about 1.3 million samples from patients in hospital care and almost 800,000 samples from outpatients. Based on SIR interpretations of susceptibility, the trends of methicillin resistance of Staphylococcus aureus (MRSA) and cefotaxime non-susceptibility as an indicator of extended-spectrum beta-lactamases (ESBL) of Escherichia coli and Klebsiella pneumoniae were analyzed for four care settings or categories: hospital care, outpatient care, intensive care units, and isolates from blood cultures. After constant high levels of above 20%, the proportion of MRSA isolates showed a decline for the first time from 2010 to 2011 in hospital care overall, in intensive care units as well as in blood cultures; in outpatient care, MRSA proportions of about 13% were observed. Within the observed period, non-susceptibility to cefotaxime as an indicator of ESBL in E. coli showed an increasing trend in hospital care at a level above 10% in intensive care units, while cefotaxime non-susceptibility in K. pneumoniae was more frequent but without any trend. In outpatient care, the proportions of cefotaxime non-susceptibility increased year by year in both species resulting in nearly a doubling to 6%.

MRSA-surveillance in Germany: data from the Antibiotic Resistance Surveillance System (ARS) and the mandatory surveillance of MRSA in blood.

Data from the German Antibiotic Resistance Surveillance system (ARS) and statutory notification of methicillin-resistant Staphylococcus aureus (MRSA) in blood cultures are presented. ARS is a voluntary laboratory-based surveillance system providing resistance data of all clinical pathogens and sample types from hospitals and ambulatory care. Statutory notification includes MRSA detected in blood and cerebrospinal fluid by microbiological laboratories. Resistance data from 2008 to 2010 and MRSA-bacteraemia incidences from 2010 are presented. From 2008 to 2010, resistance data from 70,935 Staphylococcus aureus isolates were transferred to the national health institution. MRSA proportions in hospitals and outpatient care account for 19.2% and 10.6%, respectively. In hospital care high proportions of MRSA were found in nephrological, geriatric, neurological general wards and surgical ICUs (49.4%, 45.8%, 34.2%, and 27.0%, respectively), while in community outpatient care urological practices (29.2%) account for the highest values. In both healthcare settings urinary tract samples stand out with high proportions of MRSA (hospitals, 32.9%; outpatients, 20.5%). In 2010, 3900 cases of MRSA bacteraemia were reported, accounting for an incidence of MRSA bacteraemia of 4.8/100,000 inhabitants/year. Stratification by federal states shows considerable regional differences (range, 1.0-8.3/100,000 inhabitants/year). Vulnerable areas in hospitals and outpatient care have been pointed out as subjects for further inquiries.

[Determination of vaccination coverage and disease incidence using statutory health insurance data]. / Bestimmung von Impfquoten und Inzidenzen von Erkrankungen anhand von Daten der Kassenärztlichen Vereinigungen.

BACKGROUND: The KV-Sentinel, established in 2004, is a joint project of the Robert Koch Institute and the 17 associations of statutory health insurance physicians (ASHIPs) in Germany. The ASHIPs provide anonymous physicians billing data to the Robert Koch Institute. The aim of this article is to describe methodological approaches for processing these routine data to determine vaccination coverage and incidence of vaccine preventable diseases. Furthermore, we discuss limitations in interpreting these data. METHODS: The ASHIPs perform a data query of all vaccinations and of ICD-10 codes for pertussis, measles, mumps, varicella and herpes zoster and send anonymous data to the Robert Koch Institute. We perform routine tests to ensure data quality. Study population is the statutory health insured population (85.5% of the German population). Vaccination coverage is determined by the number of vaccinated persons and the number of statutory health insured persons. Incidence is calculated by the number of diseased persons per 100 000 statutory health insured persons. RESULTS: All 17 ASHIPs participate in the project. In total, 95 905 605 data records for vaccinations and 4 570 919 data records for pertussis, measles, mumps, varicella and herpes zoster were provided from 2004 to 2007. After performing routine tests with regard to structure and content of data, more than 99% of the data records can be analysed. In 2007, the majority of given vaccinations were monovalent vaccinations against influenza (39%) and tick-borne encephalitis (17%). In 2006 and 2007, 1 893 790 data records for diagnoses were provided. Of these, 75% were acute diagnoses and of these 70% were confirmed diagnoses. Most often, ICD-10 codes for herpes zoster (57%) and varicella (35%) were reported. CONCLUSION: Nationwide vaccination coverage of statutory health insured persons by age group can be determined by using billing data. It is possible to validate billing data of vaccinations with available data from other studies. Interpretation of billing data of acute vaccine preventable diseases remains challenging because it is difficult to assess potential under- or overestimation without the possibility of external validation. Therefore, further research is needed.

CHARMM: the biomolecular simulation program.

CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological interest, including proteins, peptides, lipids, nucleic acids, carbohydrates, and small molecule ligands, as they occur in solution, crystals, and membrane environments. For the study of such systems, the program provides a large suite of computational tools that include numerous conformational and path sampling methods, free energy estimators, molecular minimization, dynamics, and analysis techniques, and model-building capabilities. The CHARMM program is applicable to problems involving a much broader class of many-particle systems. Calculations with CHARMM can be performed using a number of different energy functions and models, from mixed quantum mechanical-molecular mechanical force fields, to all-atom classical potential energy functions with explicit solvent and various boundary conditions, to implicit solvent and membrane models. The program has been ported to numerous platforms in both serial and parallel architectures. This article provides an overview of the program as it exists today with an emphasis on developments since the publication of the original CHARMM article in 1983.

Hyperfine spectrum of RbCl.

The molecular beam electric resonance technique has been used to conduct a high precision examination of the hyperfine spectrum of the four isotopomers of RbCl. Coupling constants for the nuclear electric quadrupole interactions, the spin-rotation interactions, the tensor and scalar spin-spin interactions, and a rubidium nuclear octupole interaction, and their dependence on vibrational and rotational states have been determined. The dominant interaction, the rubidium nuclear electric quadrupole interaction, shows a small shift with substitution of the chlorine isotope.

Conformations of an adenine bulge in a DNA octamer and its influence on DNA structure from molecular dynamics simulations.

Molecular dynamics simulations have been applied to the DNA octamer d(GCGCA-GAAC). d(GTTCGCGC), which has an adenine bulge at the center to determine the pathway for interconversion between the stacked and extended forms. These forms are known to be important in the molecular recognition of bulges. From a total of ~35 ns of simulation time with the most recent CHARMM27 force field a variety of distinct conformations and subconformations are found. Stacked and fully looped-out forms are in excellent agreement with experimental data from NMR and x-ray crystallography. Furthermore, in a number of conformations the bulge base associates with the minor groove to varying degrees. Transitions between many of the conformations are observed in the simulations and used to propose a complete transition pathway between the stacked and fully extended conformations. The effect on the surrounding DNA sequence is investigated and biological implications of the accessible conformational space and the suggested transition pathway are discussed, in particular for the interaction of the MS2 replicase operator RNA with its coat protein.

Accurate reconstruction of all-atom protein representations from side-chain-based low-resolution models.

A procedure for the reconstruction of all-atom protein structures from side-chain center-based low-resolution models is introduced and applied to a set of test proteins with high-resolution X-ray structures. The accuracy of the rebuilt all-atom models is measured by root mean square deviations to the corresponding X-ray structures and percentages of correct chi(1) and chi(2) side-chain dihedrals. The benefit of including C(alpha) positions in the low-resolution model is examined, and the effect of lattice-based models on the reconstruction accuracy is discussed. Programs and scripts implementing the reconstruction procedure are made available through the NIH research resource for Multiscale Modeling Tools in Structural Biology (http://mmtsb.scripps.edu).

Sodium and chlorine ions as part of the DNA solvation shell.

The distribution of sodium and chlorine ions around DNA is presented from two molecular dynamics simulations of the DNA fragment d(C(5)T(5)). (A(5)G(5)) in explicit solvent with 0.8 M additional NaCl salt. One simulation was carried out for 10 ns with the CHARMM force field that keeps the DNA structure close to A-DNA, the other for 12 ns with the AMBER force field that preferentially stabilizes B-DNA conformations (, Biophys. J. 75:134-149). From radial distributions of sodium and chlorine ions a primary ion shell is defined. The ion counts and residence times of ions within this shell are compared between conformations and with experiment. Ordered sodium ion sites were found in minor and major grooves around both A and B-DNA conformations. Changes in the surrounding hydration structure are analyzed and implications for the stabilization of A-DNA and B-DNA conformations are discussed.

Modeling high-resolution hydration patterns in correlation with DNA sequence and conformation.

Hydration around the DNA fragment d(C5T5).(A5G5) is presented from two molecular dynamics simulations of 10 and 12 ns total simulation time. The DNA has been simulated as a flexible molecule with both the CHARMM and AMBER force fields in explicit solvent including counterions and 0.8 M additional NaCl salt. From the previous analysis of the DNA structure B-DNA conformations were found with the AMBER force-field and A-DNA conformations with CHARMM parameters. High-resolution hydration patterns are compared between the two conformations and between C.G and T.A base-pairs from the homopolymeric parts of the simulated sequence. Crystallographic results from a statistical analysis of hydration sites around DNA crystal structures compare very well with the simulation results. Differences between the crystal sites and our data are explained by variations in conformation, sequence, and limitations in the resolution of water sites by crystal diffraction. Hydration layers are defined from radial distribution functions and compared with experimental results. Excellent agreement is found when the measured experimental quantities are compared with the equivalent distribution of water molecules in the first hydration shell. The number of water molecules bound to DNA was found smaller around T.A base-pairs and around A-DNA as compared to B-DNA. This is partially offset by a larger number of water molecules in hydrophobic contact with DNA around T.A base-pairs and around A-DNA. The numbers of water molecules in minor and major grooves have been correlated with helical roll, twist, and inclination angles. The data more fully explain the observed B-->A transition at low humidity.

Diffusion of solvent around biomolecular solutes: a molecular dynamics simulation study.

Effects of the macromolecular solute on the translational mobility of surrounding solvent water, and Na+ and Cl- ions are investigated by molecular dynamics (MD) simulation. Using MD trajectories of myoglobin and d(C5T5) . d(G5A5) DNA decamer of high quality and length, we determine the average diffusion coefficients for all solvent species as a function of distance from the closest solute atom. We examine solvent mobility in the directions parallel and perpendicular to the solute surface and in proximity to three different classes of solute atoms (oxygens, nitrogens, and carbons). The nature and the magnitude of the solute effects on water diffusion appear to be very similar for protein and DNA decamer. The overall diffusion rate at the interface is lower than in the bulk. The rate is higher than the average in the direction parallel to the solute surface, and lower in the direction normal to the surface, up to 15 A away from the solute. The rate is also lower in the solvation shells of the macromolecules, producing characteristic depressions in the radial profiles of the diffusion coefficient that can be correlated with peaks in the corresponding radial distribution functions. The magnitude of these depressions is small compared to the overall change in solvent mobility at the interface. Similar features are observed in the radial profiles of the diffusion coefficient of sodium and chlorine ions as well.