Center for Theoretical Physics

We present here a framework for the study of molecular variation within a single species. Information on DNA haplotype divergence is incorporated into an analysis of variance format, derived from a matrix of squared-distances among all pairs of haplotypes. This analysis of molecular variance (AMOVA) produces estimates of variance components and F-statistic analogs, designated here as phi-statistics, reflecting the correlation of haplotypic diversity at different levels of hierarchical subdivision. The method is flexible enough to accommodate several alternative input matrices, corresponding to different types of molecular data, as well as different types of evolutionary assumptions, without modifying the basic structure of the analysis. The significance of the variance components and phi-statistics is tested using a permutational approach, eliminating the normality assumption that is conventional for analysis of variance but inappropriate for molecular data. Application of AMOVA to human mitochondrial DNA haplotype data shows that population subdivisions are better resolved when some measure of molecular differences among haplotypes is introduced into the analysis. At the intraspecific level, however, the additional information provided by knowing the exact phylogenetic relations among haplotypes or by a nonlinear translation of restriction-site change into nucleotide diversity does not significantly modify the inferred population genetic structure. Monte Carlo studies show that site sampling does not fundamentally affect the significance of the molecular variance components. The AMOVA treatment is easily extended in several different directions and it constitutes a coherent and flexible framework for the statistical analysis of molecular data.

We propose and discuss an efficient scheme for the in silico sampling for parts of the molecular chemical space by semiempirical tight-binding methods combined with a meta-dynamics driven search algorithm. The focus of this work is set on the generation of proper thermodynamic ensembles at a quantum chemical level for conformers, but similar procedures for protonation states, tautomerism and non-covalent complex geometries are also discussed. The conformational ensembles consisting of all significantly populated minimum energy structures normally form the basis of further, mostly DFT computational work, such as the calculation of spectra or macroscopic properties. By using basic quantum chemical methods, electronic effects or possible bond breaking/formation are accounted for and a very reasonable initial energetic ranking of the candidate structures is obtained. Due to the huge computational speedup gained by the fast low-cost quantum chemical methods, overall short computation times even for systems with hundreds of atoms (typically drug-sized molecules) are achieved. Furthermore, specialized applications, such as sampling with implicit solvation models or constrained conformational sampling for transition-states, metal-, surface-, or noncovalently bound complexes are discussed, opening many possible applications in modern computational chemistry and drug discovery. The procedures have been implemented in a freely available computer code called CREST, that makes use of the fast and reliable GFNn-xTB methods.

We present the GMTKN55 benchmark database for general main group thermochemistry, kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 [Goerigk and Grimme J. Chem. Theory Comput., 2011, 7, 291], it allows assessment across a larger variety of chemical problems-with 13 new benchmark sets being presented for the first time-and it also provides reference values of significantly higher quality for most sets. GMTKN55 comprises 1505 relative energies based on 2462 single-point calculations and it is accessible to the user community via a dedicated website. Herein, we demonstrate the importance of better reference values, and we re-emphasise the need for London-dispersion corrections in density functional theory (DFT) treatments of thermochemical problems, including Minnesota methods. We assessed 217 variations of dispersion-corrected and -uncorrected density functional approximations, and carried out a detailed analysis of 83 of them to identify robust and reliable approaches. Double-hybrid functionals are the most reliable approaches for thermochemistry and noncovalent interactions, and they should be used whenever technically feasible. These are, in particular, DSD-BLYP-D3(BJ), DSD-PBEP86-D3(BJ), and B2GPPLYP-D3(BJ). The best hybrids are ωB97X-V, M052X-D3(0), and ωB97X-D3, but we also recommend PW6B95-D3(BJ) as the best conventional global hybrid. At the meta-generalised-gradient (meta-GGA) level, the SCAN-D3(BJ) method can be recommended. Other meta-GGAs are outperformed by the GGA functionals revPBE-D3(BJ), B97-D3(BJ), and OLYP-D3(BJ). We note that many popular methods, such as B3LYP, are not part of our recommendations. In fact, with our results we hope to inspire a change in the user community's perception of common DFT methods. We also encourage method developers to use GMTKN55 for cross-validation studies of new methodologies.

We present a new set of parton distributions, NNPDF3.1, which updates NNPDF3.0, the first global set of PDFs determined using a methodology validated by a closure test. The update is motivated by recent progress in methodology and available data, and involves both. On the methodological side, we now parametrize and determine the charm PDF alongside the light-quark and gluon ones, thereby increasing from seven to eight the number of independent PDFs. On the data side, we now include the D0 electron and muon W asymmetries from the final Tevatron dataset, the complete LHCb measurements of W and Z production in the forward region at 7 and 8 TeV, and new ATLAS and CMS measurements of inclusive jet and electroweak boson production. We also include for the first time top-quark pair differential distributions and the transverse momentum of the Z bosons from ATLAS and CMS. We investigate the impact of parametrizing charm and provide evidence that the accuracy and stability of the PDFs are thereby improved. We study the impact of the new data by producing a variety of determinations based on reduced datasets. We find that both improvements have a significant impact on the PDFs, with some substantial reductions in uncertainties, but with the new PDFs generally in agreement with the previous set at the one-sigma level. The most significant changes are seen in the light-quark flavor separation, and in increased precision in the a e-mail: stefano.forte

We study the unitary time evolution of the entropy of entanglement of a one-dimensional system between the degrees of freedom in an interval of length l and its complement, starting from a pure state which is not an eigenstate of the Hamiltonian. We use path integral methods of quantum field theory as well as explicit computations for the transverse Ising spin chain. In both cases, there is a maximum speed v of propagation of signals. In general the entanglement entropy increases linearly with time t up to t = l/2v, after which it saturates at a value proportional to l, the coefficient depending on the initial state. This behaviour may be understood as a consequence of causality.

We study in QCD the physics of deeply virtual Compton scattering (DVCS)---the virtual Compton process in the large $s$ and small $t$ kinematic region. We show that DVCS can probe a new type of off-forward parton distributions. We derive an Altarelli-Parisi-type of evolution equations for these distributions. We also derive their sum rules in terms of nucleon form factors of the twist-two quark and gluon operators. In particular, we find that the second sum rule is related to fractions of the nucleon spin carried separately by quarks and gluons. We estimate the cross section for DVCS and compare it with the accompanying Bethe-Heitler process at CEBAF and HERMES kinematics.

(shortened) From a kinematically unbiased subsample of the Hipparcos catalogue we have redetermined as a function of colour the kinematics of main-sequence stars. The stars' mean heliocentric velocity nicely follows the asymmetric drift relation, except for stars blueward of B-V=0.1. Extrapolating to zero dispersion yields for the velocity of the Sun w.r.t. the LSR in km/s: U_0=10.00+/-0.36 (radially inwards), V_0=5.23+/-0.62 (in direction of galactic rotation), and W_0=7.17+/-0.38 (vertically upwards). A plot of velocity dispersion vs. colour beautifully shows Parenago's discontinuity: the dispersion is constant for B-V>0.62 and decreases towards bluer colour. We determine the velocity-dispersion tensor sigma^2_ij as function of B-V. The mixed moments involving vertical motion are zero within the errors, while sigma^2_xy is non-zero at about (10km/s)^2 independent of colour. The resulting vertex deviations are about 20 deg for early-type stars and 10+/-4 deg for old-disc stars. The persistence of the vertex deviation to late-type stars implies that the Galactic potential is significantly non-axisymmetric at the solar radius. If spiral arms are responsible for this, they cannot be tightly wound. Except for stars bluer than B-V=0.1 the ratios of the principal velocity dispersions are 2.2 : 1.4 :1, while the absolute values increase with colour from sigma_1=20km/s at B-V=0.2 to sigma_1=38km/s at Parenago's discontinuity and beyond. These ratios imply significant heating of the disc by spiral structure and that R_0/R_d=3 to 3.5, where R_d is the scale length of the disc.

We suggest a general relation between theories of infinite number of higher-spin massless gauge fields in AdSd+1 and large N conformal theories in d dimensions containing N-component vector fields. In particular, we propose that the singlet sector of the well-known critical 3-d O(N) model with the (φaφa)2 interaction is dual, in the large N limit, to the minimal bosonic theory in AdS4 containing massless gauge fields of even spin.

Get PDF Email Share Share with Facebook Tweet This Post on reddit Share with LinkedIn Add to CiteULike Add to Mendeley Add to BibSonomy Get Citation Copy Citation Text Richard P. Feynman, "Quantum Mechanical Computers," Optics News 11(2), 11-20 (1985) Export Citation BibTex Endnote (RIS) HTML Plain Text Citation alert Save article

We use scalar-field perturbation theory as a laboratory to study broken scale invariance. We pay particular attention to scaling laws (Ward identities for the scale current) and find that they have unusual anomalies whose presence might have been guessed from renormalization-group arguments. The scaling laws also appear to provide a relatively simple way of computing the renormalized amplitudes of the theory, which sidesteps the overlapping-divergence problem.

Quantum simulators are controllable quantum systems that can be used to simulate other quantum systems. Being able to tackle problems that are intractable on classical computers, quantum simulators would provide a means of exploring new physical phenomena. We present an overview of how quantum simulators may become a reality in the near future as the required technologies are now within reach. Quantum simulators, relying on the coherent control of neutral atoms, ions, photons, or electrons, would allow studying problems in various fields including condensed-matter physics, high-energy physics, cosmology, atomic physics, and quantum chemistry.

The ability to control multidimensional quantum systems is central to the development of advanced quantum technologies. We demonstrate a multidimensional integrated quantum photonic platform able to generate, control, and analyze high-dimensional entanglement. A programmable bipartite entangled system is realized with dimensions up to 15 × 15 on a large-scale silicon photonics quantum circuit. The device integrates more than 550 photonic components on a single chip, including 16 identical photon-pair sources. We verify the high precision, generality, and controllability of our multidimensional technology, and further exploit these abilities to demonstrate previously unexplored quantum applications, such as quantum randomness expansion and self-testing on multidimensional states. Our work provides an experimental platform for the development of multidimensional quantum technologies.

A measure of nonclassicality of quantum states based on the volume of the negative part of the Wigner function is proposed. We analyze this quantity for Fock states, squeezed displaced Fock states and cat-like states defined as coherent superposition of two Gaussian wave packets.

Mutually unbiased bases for quantum degrees of freedom are central to all theoretical investigations and practical exploitations of complementary properties. Much is known about mutually unbiased bases, but there are also a fair number of important questions that have not been answered in full as yet. In particular, one can find maximal sets of N + 1 mutually unbiased bases in Hilbert spaces of prime-power dimension N = p M , with p prime and M a positive integer, and there is a continuum of mutually unbiased bases for a continuous degree of freedom, such as motion along a line. But not a single example of a maximal set is known if the dimension is another composite number (N = 6, 10, 12,…). In this review, we present a unified approach in which the basis states are labeled by numbers 0, 1, 2, …, N - 1 that are both elements of a Galois field and ordinary integers. This dual nature permits a compact systematic construction of maximal sets of mutually unbiased bases when they are known to exist but throws no light on the open existence problem in other cases. We show how to use the thus constructed mutually unbiased bases in quantum-informatics applications, including dense coding, teleportation, entanglement swapping, covariant cloning, and state tomography, all of which rely on an explicit set of maximally entangled states (generalizations of the familiar two–q-bit Bell states) that are related to the mutually unbiased bases. There is a link to the mathematics of finite affine planes. We also exploit the one-to-one correspondence between unbiased bases and the complex Hadamard matrices that turn the bases into each other. The ultimate hope, not yet fulfilled, is that open questions about mutually unbiased bases can be related to open questions about Hadamard matrices or affine planes, in particular the notorious existence problem for dimensions that are not a power of a prime. The Hadamard-matrix approach is instrumental in the very recent advance, surveyed here, of our understanding of the N = 6 situation. All evidence indicates that a maximal set of seven mutually unbiased bases does not exist — one can find no more than three pairwise unbiased bases — although there is currently no clear-cut demonstration of the case.

We present a joint cosmological analysis of weak gravitational lensing observations from the Kilo-Degree Survey (KiDS-1000), with redshift-space galaxy clustering observations from the Baryon Oscillation Spectroscopic Survey (BOSS) and galaxy-galaxy lensing observations from the overlap between KiDS-1000, BOSS, and the spectroscopic 2-degree Field Lensing Survey. This combination of large-scale structure probes breaks the degeneracies between cosmological parameters for individual observables, resulting in a constraint on the structure growth parameter S 8 = σ 8 √(Ω m /0.3) = 0.766 −0.014 +0.020 , which has the same overall precision as that reported by the full-sky cosmic microwave background observations from Planck . The recovered S 8 amplitude is low, however, by 8.3 ± 2.6% relative to Planck . This result builds from a series of KiDS-1000 analyses where we validate our methodology with variable depth mock galaxy surveys, our lensing calibration with image simulations and null-tests, and our optical-to-near-infrared redshift calibration with multi-band mock catalogues and a spectroscopic-photometric clustering analysis. The systematic uncertainties identified by these analyses are folded through as nuisance parameters in our cosmological analysis. Inspecting the offset between the marginalised posterior distributions, we find that the S 8 -difference with Planck is driven by a tension in the matter fluctuation amplitude parameter, σ 8 . We quantify the level of agreement between the cosmic microwave background and our large-scale structure constraints using a series of different metrics, finding differences with a significance ranging between ∼3 σ , when considering the offset in S 8 , and ∼2 σ , when considering the full multi-dimensional parameter space.

We present cosmological constraints from a cosmic shear analysis of the fourth data release of the Kilo-Degree Survey (KiDS-1000), which doubles the survey area with nine-band optical and near-infrared photometry with respect to previous KiDS analyses. Adopting a spatially flat standard cosmological model, we find S 8 = σ 8 (Ω m /0.3) 0.5 = 0.759 −0.021 +0.024 for our fiducial analysis, which is in 3 σ tension with the prediction of the Planck Legacy analysis of the cosmic microwave background. We compare our fiducial COSEBIs (Complete Orthogonal Sets of E/B-Integrals) analysis with complementary analyses of the two-point shear correlation function and band power spectra, finding the results to be in excellent agreement. We investigate the sensitivity of all three statistics to a number of measurement, astrophysical, and modelling systematics, finding our S 8 constraints to be robust and dominated by statistical errors. Our cosmological analysis of different divisions of the data passes the Bayesian internal consistency tests, with the exception of the second tomographic bin. As this bin encompasses low-redshift galaxies, carrying insignificant levels of cosmological information, we find that our results are unchanged by the inclusion or exclusion of this sample.

We study products of precursors of spatially local operators, $$ {W_x}_{{}_n}(tn)\cdot \cdot \cdot {W}_{x_1}\left({t}_1\right) $$ , where W x (t) = e − iHt W x e iHt . Using chaotic spin-chain numerics and gauge/gravity duality, we show that a single precursor fills a spatial region that grows linearly in t. In a lattice system, products of such operators can be represented using tensor networks. In gauge/gravity duality, they are related to Einstein-Rosen bridges supported by localized shock waves. We find a geometrical correspondence between these two descriptions, generalizing earlier work in the spatially homogeneous case.

Accepted........ Received.......; in original form...... We report new constraints on the local escape speed of our Galaxy. Our analysis is based on a sample of high velocity stars from the RAVE survey and two previously published datasets. We use cosmological simulations of disk galaxy formation to motivate our assumptions on the shape of the velocity distribution, allowing for a significantly more precise measurement of the escape velocity compared to previous studies. We find that the escape velocity lies within the range 498 km s −1 < vesc<608 km s −1 (90 per cent confidence), with a median likelihood

We perform a density-matrix renormalization group (DMRG) study of the S=1/2 Heisenberg antiferromagnet on the kagome lattice to identify the conjectured spin liquid ground state. Exploiting SU(2) spin symmetry, which allows us to keep up to 16,000 DMRG states, we consider cylinders with circumferences up to 17 lattice spacings and find a spin liquid ground state with an estimated per site energy of -0.4386(5), a spin gap of 0.13(1), very short-range decay in spin, dimer and chiral correlation functions, and finite topological entanglement γ consistent with γ=log(2)2, ruling out gapless, chiral, or nontopological spin liquids in favor of a topological spin liquid of quantum dimension 2, with strong evidence for a gapped topological Z(2) spin liquid.