Learning in the machine: The symmetries of the deep learning channel.

PubMed

Baldi, Pierre; Sadowski, Peter; Lu, Zhiqin

2017-11-01

In a physical neural system, learning rules must be local both in space and time. In order for learning to occur, non-local information must be communicated to the deep synapses through a communication channel, the deep learning channel. We identify several possible architectures for this learning channel (Bidirectional, Conjoined, Twin, Distinct) and six symmetry challenges: (1) symmetry of architectures; (2) symmetry of weights; (3) symmetry of neurons; (4) symmetry of derivatives; (5) symmetry of processing; and (6) symmetry of learning rules. Random backpropagation (RBP) addresses the second and third symmetry, and some of its variations, such as skipped RBP (SRBP) address the first and the fourth symmetry. Here we address the last two desirable symmetries showing through simulations that they can be achieved and that the learning channel is particularly robust to symmetry variations. Specifically, random backpropagation and its variations can be performed with the same non-linear neurons used in the main input-output forward channel, and the connections in the learning channel can be adapted using the same algorithm used in the forward channel, removing the need for any specialized hardware in the learning channel. Finally, we provide mathematical results in simple cases showing that the learning equations in the forward and backward channels converge to fixed points, for almost any initial conditions. In symmetric architectures, if the weights in both channels are small at initialization, adaptation in both channels leads to weights that are essentially symmetric during and after learning. Biological connections are discussed. Copyright © 2017 Elsevier Ltd. All rights reserved.

Renormalization and radiative corrections to masses in a general Yukawa model

NASA Astrophysics Data System (ADS)

Fox, M.; Grimus, W.; Löschner, M.

2018-01-01

We consider a model with arbitrary numbers of Majorana fermion fields and real scalar fields φa, general Yukawa couplings and a ℤ4 symmetry that forbids linear and trilinear terms in the scalar potential. Moreover, fermions become massive only after spontaneous symmetry breaking of the ℤ4 symmetry by vacuum expectation values (VEVs) of the φa. Introducing the shifted fields ha whose VEVs vanish, MS¯ renormalization of the parameters of the unbroken theory suffices to make the theory finite. However, in this way, beyond tree level it is necessary to perform finite shifts of the tree-level VEVs, induced by the finite parts of the tadpole diagrams, in order to ensure vanishing one-point functions of the ha. Moreover, adapting the renormalization scheme to a situation with many scalars and VEVs, we consider the physical fermion and scalar masses as derived quantities, i.e. as functions of the coupling constants and VEVs. Consequently, the masses have to be computed order by order in a perturbative expansion. In this scheme, we compute the self-energies of fermions and bosons and show how to obtain the respective one-loop contributions to the tree-level masses. Furthermore, we discuss the modification of our results in the case of Dirac fermions and investigate, by way of an example, the effects of a flavor symmetry group.

How Well Can Modern Nonhabitual Barefoot Youth Adapt to Barefoot and Minimalist Barefoot Technology Shoe Walking, in regard to Gait Symmetry.

PubMed

Xu, Y; Hou, Q; Wang, C; Simpson, T; Bennett, B; Russell, S

2017-01-01

We aim to test how well modern nonhabitual barefoot people can adapt to barefoot and Minimalist Bare Foot Technology (MBFT) shoes, in regard to gait symmetry. 28 healthy university students (22 females/6 males) were recruited to walk on a 10-meter walkway randomly on barefoot, in MBFT shoes, and in neutral running shoes at their comfortable walking speed. Kinetic and kinematic data were collected using an 8-camera motion capture system. Data of joint angles, joint forces, and joint moments were extracted to compute a consecutive symmetry index. Compared to walking in neutral running shoes, walking barefoot led to worse symmetry of the following: ankle joint force in sagittal plane, knee joint moment in transverse plane, and ankle joint moment in frontal plane, while improving the symmetry of joint angle in sagittal plane at ankle joints and global (hip-knee-ankle) level. Walking in MBFT shoes had intermediate gait symmetry performance as compared to walking barefoot/walking in neutral running shoes. We conclude that modern nonhabitual barefoot adults will lose some gait symmetry in joint force/moment if they switch to barefoot walking without fitting in; MBFT shoe might be an ideal compromise for healthy youth as regards gait symmetry in walking.

The Role of the Human Extrastriate Visual Cortex in Mirror Symmetry Discrimination: A TMS-Adaptation Study

ERIC Educational Resources Information Center

Cattaneo, Zaira; Mattavelli, Giulia; Papagno, Costanza; Herbert, Andrew; Silvanto, Juha

2011-01-01

The human visual system is able to efficiently extract symmetry information from the visual environment. Prior neuroimaging evidence has revealed symmetry-preferring neuronal representations in the dorsolateral extrastriate visual cortex; the objective of the present study was to investigate the necessity of these representations in symmetry…

Hamiltonian dynamics of a quantum of space: hidden symmetries and spectrum of the volume operator, and discrete orthogonal polynomials

NASA Astrophysics Data System (ADS)

Aquilanti, Vincenzo; Marinelli, Dimitri; Marzuoli, Annalisa

2013-05-01

The action of the quantum mechanical volume operator, introduced in connection with a symmetric representation of the three-body problem and recently recognized to play a fundamental role in discretized quantum gravity models, can be given as a second-order difference equation which, by a complex phase change, we turn into a discrete Schrödinger-like equation. The introduction of discrete potential-like functions reveals the surprising crucial role here of hidden symmetries, first discovered by Regge for the quantum mechanical 6j symbols; insight is provided into the underlying geometric features. The spectrum and wavefunctions of the volume operator are discussed from the viewpoint of the Hamiltonian evolution of an elementary ‘quantum of space’, and a transparent asymptotic picture of the semiclassical and classical regimes emerges. The definition of coordinates adapted to the Regge symmetry is exploited for the construction of a novel set of discrete orthogonal polynomials, characterizing the oscillatory components of torsion-like modes.

Symmetry of priapulids (Priapulida). 2. Symmetry of larvae.

PubMed

Adrianov, A V; Malakhov, V V

2001-02-01

Larvae of priapulids are characterized by radial symmetry evident from both external and internal characters of the introvert and lorica. The bilaterality appears as a result of a combination of several radial symmetries: pentaradial symmetry of the teeth, octaradial symmetry of the primary scalids, 25-radial symmetry of scalids, biradial symmetry of the neck, and biradial and decaradial symmetry of the trunk. Internal radiality is exhibited by musculature and the circumpharyngeal nerve ring. Internal bilaterality is evident from the position of the ventral nerve cord and excretory elements. Externally, the bilaterality is determined by the position of the anal tubulus and two shortened midventral rows of scalids bordering the ventral nerve cord. The lorical elements define the biradial symmetry that is missing in adult priapulids. The radial symmetry of larvae is a secondary appearance considered an evolutionary adaptation to a lifestyle within the three-dimensional environment of the benthic sediment. Copyright 2001 Wiley-Liss, Inc.

Valence ionized states of iron pentacarbonyl and eta5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy.

PubMed

Fukuda, Ryoichi; Ehara, Masahiro; Nakatsuji, Hiroshi; Kishimoto, Naoki; Ohno, Koichi

2010-02-28

Valence ionized states of iron pentacarbonyl Fe(CO)(5) and eta(5)-cyclopentadienyl cobalt dicarbonyl Co(eta(5)-C(5)H(5))(CO)(2) have been studied by ultraviolet photoelectron spectroscopy, two-dimensional Penning ionization electron spectroscopy (2D-PIES), and symmetry-adapted cluster-configuration interaction calculations. Theory provided reliable assignments for the complex ionization spectra of these molecules, which have metal-carbonyl bonds. Theoretical ionization energies agreed well with experimental observations and the calculated wave functions could explain the relative intensities of PIES spectra. The collision-energy dependence of partial ionization cross sections (CEDPICS) was obtained by 2D-PIES. To interpret these CEDPICS, the interaction potentials between the molecules and a Li atom were examined in several coordinates by calculations. The relation between the slope of the CEDPICS and the electronic structure of the ionized states, such as molecular symmetry and the spatial distribution of ionizing orbitals, was analyzed. In Fe(CO)(5), an attractive interaction was obtained for the equatorial CO, while the interaction for the axial CO direction was repulsive. For Co(eta(5)-C(5)H(5))(CO)(2), the interaction potential in the direction of both Co-C-O and Co-Cp ring was attractive. These anisotropic interactions and ionizing orbital distributions consistently explain the relative slopes of the CEDPICS.

Symmetrized density matrix renormalization group algorithm for low-lying excited states of conjugated carbon systems: Application to 1,12-benzoperylene and polychrysene

NASA Astrophysics Data System (ADS)

Prodhan, Suryoday; Ramasesha, S.

2018-05-01

The symmetry adapted density matrix renormalization group (SDMRG) technique has been an efficient method for studying low-lying eigenstates in one- and quasi-one-dimensional electronic systems. However, the SDMRG method had bottlenecks involving the construction of linearly independent symmetry adapted basis states as the symmetry matrices in the DMRG basis were not sparse. We have developed a modified algorithm to overcome this bottleneck. The new method incorporates end-to-end interchange symmetry (C2) , electron-hole symmetry (J ) , and parity or spin-flip symmetry (P ) in these calculations. The one-to-one correspondence between direct-product basis states in the DMRG Hilbert space for these symmetry operations renders the symmetry matrices in the new basis with maximum sparseness, just one nonzero matrix element per row. Using methods similar to those employed in the exact diagonalization technique for Pariser-Parr-Pople (PPP) models, developed in the 1980s, it is possible to construct orthogonal SDMRG basis states while bypassing the slow step of the Gram-Schmidt orthonormalization procedure. The method together with the PPP model which incorporates long-range electronic correlations is employed to study the correlated excited-state spectra of 1,12-benzoperylene and a narrow mixed graphene nanoribbon with a chrysene molecule as the building unit, comprising both zigzag and cove-edge structures.

Chemical potential and reaction electronic flux in symmetry controlled reactions.

PubMed

Vogt-Geisse, Stefan; Toro-Labbé, Alejandro

2016-07-15

In symmetry controlled reactions, orbital degeneracies among orbitals of different symmetries can occur along a reaction coordinate. In such case Koopmans' theorem and the finite difference approximation provide a chemical potential profile with nondifferentiable points. This results in an ill-defined reaction electronic flux (REF) profile, since it is defined as the derivative of the chemical potential with respect to the reaction coordinate. To overcome this deficiency, we propose a new way for the calculation of the chemical potential based on a many orbital approach, suitable for reactions in which symmetry is preserved. This new approach gives rise to a new descriptor: symmetry adapted chemical potential (SA-CP), which is the chemical potential corresponding to a given irreducible representation of a symmetry group. A corresponding symmetry adapted reaction electronic flux (SA-REF) is also obtained. Using this approach smooth chemical potential profiles and well defined REFs are achieved. An application of SA-CP and SA-REF is presented by studying the Cs enol-keto tautomerization of thioformic acid. Two SA-REFs are obtained, JA'(ξ) and JA'' (ξ). It is found that the tautomerization proceeds via an in-plane delocalized 3-center 4-electron O-H-S hypervalent bond which is predicted to exist only in the transition state (TS) region. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Suppression of Speckles at High Adaptive Correction Using Speckle Symmetry

NASA Technical Reports Server (NTRS)

Bloemhof, Eric E.

2006-01-01

Focal-plane speckles set important sensitivity limits on ground- or space-based imagers and coronagraphs that may be used to search for faint companions, perhaps ultimately including exoplanets, around stars. As speckles vary with atmospheric fluctuations or with drifting beamtrain aberrations, they contribute speckle noise proportional to their full amplitude. Schemes to suppress speckles are thus of great interest. At high adaptive correction, speckles organize into species, represented by algebraic terms in the expansion of the phase exponential, that have distinct spatial symmetry, even or odd, under spatial inversion. Filtering speckle patterns by symmetry may eliminate a disproportionate fraction of the speckle noise while blocking (only) half of the image signal from the off-axis companion being sought. The fraction of speckle power and hence of speckle noise in each term will vary with degree of correction, and so also will the net symmetry in the speckle pattern.

Machine Learning Intermolecular Potentials for 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) Using Symmetry-Adapted Perturbation Theory

DTIC Science & Technology

2018-04-25

unlimited. NOTICES Disclaimers The findings in this report are not to be construed as an official Department of the Army position unless so...this report, intermolecular potentials for 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) are developed using machine learning techniques. Three...potentials based on support vector regression, kernel ridge regression, and a neural network are fit using symmetry-adapted perturbation theory. The

Cyclic density functional theory: A route to the first principles simulation of bending in nanostructures

NASA Astrophysics Data System (ADS)

Banerjee, Amartya S.; Suryanarayana, Phanish

2016-11-01

We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) - a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously demonstrate that the Kohn-Sham eigenvalue problem for such systems can be reduced to a fundamental domain (or cyclic unit cell) augmented with cyclic-Bloch boundary conditions. Analogously, the equations of electrostatics appearing in Kohn-Sham theory can be reduced to the fundamental domain augmented with cyclic boundary conditions. By making use of this symmetry cell reduction, we show that the electronic ground-state energy and the Hellmann-Feynman forces on the atoms can be calculated using quantities defined over the fundamental domain. We develop a symmetry-adapted finite-difference discretization scheme to obtain a fully functional numerical realization of the proposed approach. We verify that our formulation and implementation of Cyclic DFT is both accurate and efficient through selected examples. The connection of cyclic symmetries with uniform bending deformations provides an elegant route to the ab-initio study of bending in nanostructures using Cyclic DFT. As a demonstration of this capability, we simulate the uniform bending of a silicene nanoribbon and obtain its energy-curvature relationship from first principles. A self-consistent ab-initio simulation of this nature is unprecedented and well outside the scope of any other systematic first principles method in existence. Our simulations reveal that the bending stiffness of the silicene nanoribbon is intermediate between that of graphene and molybdenum disulphide - a trend which can be ascribed to the variation in effective thickness of these materials. We describe several future avenues and applications of Cyclic DFT, including its extension to the study of non-uniform bending deformations and its possible use in the study of the nanoscale flexoelectric effect.

Analytic energy gradient of projected Hartree-Fock within projection after variation

NASA Astrophysics Data System (ADS)

Uejima, Motoyuki; Ten-no, Seiichiro

2017-03-01

We develop a geometrical optimization technique for the projection-after-variation (PAV) scheme of the recently refined projected Hartree-Fock (PHF) as a fast alternative to the variation-after-projection (VAP) approach for optimizing the structures of molecules/clusters in symmetry-adapted electronic states at the mean-field computational cost. PHF handles the nondynamic correlation effects by restoring the symmetry of a broken-symmetry single reference wavefunction and moreover enables a black-box treatment of orbital selections. Using HF orbitals instead of PHF orbitals, our approach saves the computational cost for the orbital optimization, avoiding the convergence problem that sometimes emerges in the VAP scheme. We show that PAV-PHF provides geometries comparable to those of the complete active space self-consistent field and VAP-PHF for the tested systems, namely, CH2, O3, and the [Cu2O2 ] 2 + core, where nondynamic correlation is abundant. The proposed approach is useful for large systems mainly dominated by nondynamic correlation to find stable structures in many symmetry-adapted states.

An efficient solver for large structured eigenvalue problems in relativistic quantum chemistry

NASA Astrophysics Data System (ADS)

Shiozaki, Toru

2017-01-01

We report an efficient program for computing the eigenvalues and symmetry-adapted eigenvectors of very large quaternionic (or Hermitian skew-Hamiltonian) matrices, using which structure-preserving diagonalisation of matrices of dimension N > 10, 000 is now routine on a single computer node. Such matrices appear frequently in relativistic quantum chemistry owing to the time-reversal symmetry. The implementation is based on a blocked version of the Paige-Van Loan algorithm, which allows us to use the Level 3 BLAS subroutines for most of the computations. Taking advantage of the symmetry, the program is faster by up to a factor of 2 than state-of-the-art implementations of complex Hermitian diagonalisation; diagonalising a 12, 800 × 12, 800 matrix took 42.8 (9.5) and 85.6 (12.6) minutes with 1 CPU core (16 CPU cores) using our symmetry-adapted solver and Intel Math Kernel Library's ZHEEV that is not structure-preserving, respectively. The source code is publicly available under the FreeBSD licence.

X-ray crystal structures of native HIV-1 capsid protein reveal conformational variability

DOE PAGES

Gres, Anna T.; Kirby, Karen A.; KewalRamani, Vineet N.; ...

2015-06-04

The detailed molecular interactions between native HIV-1 capsid protein (CA) hexamers that shield the viral genome and proteins have been elusive. In this paper, we report crystal structures describing interactions between CA monomers related by sixfold symmetry within hexamers (intrahexamer) and threefold and twofold symmetry between neighboring hexamers (interhexamer). The structures describe how CA builds hexagonal lattices, the foundation of mature capsids. Lattice structure depends on an adaptable hydration layer modulating interactions among CA molecules. Disruption of this layer alters interhexamer interfaces, highlighting an inherent structural variability. A CA-targeting antiviral affects capsid stability by binding across CA molecules and subtlymore » altering interhexamer interfaces remote to the ligand-binding site. Finally, inherent structural plasticity, hydration layer rearrangement, and effector binding affect capsid stability and have functional implications for the retroviral life cycle.« less

A model-based exploration of the role of pattern generating circuits during locomotor adaptation.

PubMed

Marjaninejad, Ali; Finley, James M

2016-08-01

In this study, we used a model-based approach to explore the potential contributions of central pattern generating circuits (CPGs) during adaptation to external perturbations during locomotion. We constructed a neuromechanical modeled of locomotion using a reduced-phase CPG controller and an inverted pendulum mechanical model. Two different forms of locomotor adaptation were examined in this study: split-belt treadmill adaptation and adaptation to a unilateral, elastic force field. For each simulation, we first examined the effects of phase resetting and varying the model's initial conditions on the resulting adaptation. After evaluating the effect of phase resetting on the adaptation of step length symmetry, we examined the extent to which the results from these simple models could explain previous experimental observations. We found that adaptation of step length symmetry during split-belt treadmill walking could be reproduced using our model, but this model failed to replicate patterns of adaptation observed in response to force field perturbations. Given that spinal animal models can adapt to both of these types of perturbations, our findings suggest that there may be distinct features of pattern generating circuits that mediate each form of adaptation.

Associative symmetry in a spatial sample-response paradigm

PubMed Central

Vasconcelos, Marco; Urcuioli, Peter J.

2011-01-01

Symmetry has been difficult to observe in nonhumans mainly because they seem to perceive stimuli as a conjunction of visual, spatial, and temporal characteristics. When such characteristics are controlled, symmetry does emerge in nonhumans (cf. Frank and Wasserman 2005; Urcuioli 2008). Recently, however, Garcia and Benjumea (2006) reported symmetry in pigeons without controlling for temporal order. The present experiments explored their paradigm and the ingredients for their success. Experiments 1 and 2 sought to replicate their findings and to examine different symmetry measures. We found evidence for symmetry using non-reinforced choice probe tests, a latency-based test, and a reinforced consistent versus inconsistent manipulation. Experiment 3 adapted their procedure to successive matching to evaluate their contention that a choice between at least two comparisons is necessary for symmetry to emerge. Contrary to their prediction, symmetry was observed following go/no-go training. Our results confirm Garcia and Benjumea’s findings, extend them to other test and training procedures, and once again demonstrate symmetry in the absence of language. PMID:21238554

Adaptive multi-resolution 3D Hartree-Fock-Bogoliubov solver for nuclear structure

NASA Astrophysics Data System (ADS)

Pei, J. C.; Fann, G. I.; Harrison, R. J.; Nazarewicz, W.; Shi, Yue; Thornton, S.

2014-08-01

Background: Complex many-body systems, such as triaxial and reflection-asymmetric nuclei, weakly bound halo states, cluster configurations, nuclear fragments produced in heavy-ion fusion reactions, cold Fermi gases, and pasta phases in neutron star crust, are all characterized by large sizes and complex topologies in which many geometrical symmetries characteristic of ground-state configurations are broken. A tool of choice to study such complex forms of matter is an adaptive multi-resolution wavelet analysis. This method has generated much excitement since it provides a common framework linking many diversified methodologies across different fields, including signal processing, data compression, harmonic analysis and operator theory, fractals, and quantum field theory. Purpose: To describe complex superfluid many-fermion systems, we introduce an adaptive pseudospectral method for solving self-consistent equations of nuclear density functional theory in three dimensions, without symmetry restrictions. Methods: The numerical method is based on the multi-resolution and computational harmonic analysis techniques with a multi-wavelet basis. The application of state-of-the-art parallel programming techniques include sophisticated object-oriented templates which parse the high-level code into distributed parallel tasks with a multi-thread task queue scheduler for each multi-core node. The internode communications are asynchronous. The algorithm is variational and is capable of solving coupled complex-geometric systems of equations adaptively, with functional and boundary constraints, in a finite spatial domain of very large size, limited by existing parallel computer memory. For smooth functions, user-defined finite precision is guaranteed. Results: The new adaptive multi-resolution Hartree-Fock-Bogoliubov (HFB) solver madness-hfb is benchmarked against a two-dimensional coordinate-space solver hfb-ax that is based on the B-spline technique and a three-dimensional solver hfodd that is based on the harmonic-oscillator basis expansion. Several examples are considered, including the self-consistent HFB problem for spin-polarized trapped cold fermions and the Skyrme-Hartree-Fock (+BCS) problem for triaxial deformed nuclei. Conclusions: The new madness-hfb framework has many attractive features when applied to nuclear and atomic problems involving many-particle superfluid systems. Of particular interest are weakly bound nuclear configurations close to particle drip lines, strongly elongated and dinuclear configurations such as those present in fission and heavy-ion fusion, and exotic pasta phases that appear in neutron star crust.

One-electron densities of freely rotating Wigner molecules

NASA Astrophysics Data System (ADS)

Cioslowski, Jerzy

2017-12-01

A formalism enabling computation of the one-particle density of a freely rotating assembly of identical particles that vibrate about their equilibrium positions with amplitudes much smaller than their average distances is presented. It produces densities as finite sums of products of angular and radial functions, the length of the expansion being determined by the interplay between the point-group and permutational symmetries of the system in question. Obtaining from a convolution of the rotational and bosonic components of the parent wavefunction, the angular functions are state-dependent. On the other hand, the radial functions are Gaussians with maxima located at the equilibrium lengths of the position vectors of individual particles and exponents depending on the scalar products of these vectors and the eigenvectors of the corresponding Hessian as well as the respective eigenvalues. Although the new formalism is particularly useful for studies of the Wigner molecules formed by electrons subject to weak confining potentials, it is readily adaptable to species (such as ´balliums’ and Coulomb crystals) composed of identical particles with arbitrary spin statistics and permutational symmetry. Several examples of applications of the present approach to the harmonium atoms within the strong-correlation regime are given.

Quantum criticality of one-dimensional multicomponent Fermi gas with strongly attractive interaction

NASA Astrophysics Data System (ADS)

He, Peng; Jiang, Yuzhu; Guan, Xiwen; He, Jinyu

2015-01-01

Quantum criticality of strongly attractive Fermi gas with SU(3) symmetry in one dimension is studied via the thermodynamic Bethe ansatz (TBA) equations. The phase transitions driven by the chemical potential μ , effective magnetic field H1, H2 (chemical potential biases) are analyzed at the quantum criticality. The phase diagram and critical fields are analytically determined by the TBA equations in the zero temperature limit. High accurate equations of state, scaling functions are also obtained analytically for the strong interacting gases. The dynamic exponent z=2 and correlation length exponent ν =1/2 read off the universal scaling form. It turns out that the quantum criticality of the three-component gases involves a sudden change of density of states of one cluster state, two or three cluster states. In general, this method can be adapted to deal with the quantum criticality of multicomponent Fermi gases with SU(N) symmetry.

A novel and simple test of gait adaptability predicts gold standard measures of functional mobility in stroke survivors.

PubMed

Hollands, K L; Pelton, T A; van der Veen, S; Alharbi, S; Hollands, M A

2016-01-01

Although there is evidence that stroke survivors have reduced gait adaptability, the underlying mechanisms and the relationship to functional recovery are largely unknown. We explored the relationships between walking adaptability and clinical measures of balance, motor recovery and functional ability in stroke survivors. Stroke survivors (n=42) stepped to targets, on a 6m walkway, placed to elicit step lengthening, shortening and narrowing on paretic and non-paretic sides. The number of targets missed during six walks and target stepping speed was recorded. Fugl-Meyer (FM), Berg Balance Scale (BBS), self-selected walking speed (SWWS) and single support (SS) and step length (SL) symmetry (using GaitRite when not walking to targets) were also assessed. Stepwise multiple-linear regression was used to model the relationships between: total targets missed, number missed with paretic and non-paretic legs, target stepping speed, and each clinical measure. Regression revealed a significant model for each outcome variable that included only one independent variable. Targets missed by the paretic limb, was a significant predictor of FM (F(1,40)=6.54, p=0.014,). Speed of target stepping was a significant predictor of each of BBS (F(1,40)=26.36, p<0.0001), SSWS (F(1,40)=37.00, p<0.0001). No variables were significant predictors of SL or SS asymmetry. Speed of target stepping was significantly predictive of BBS and SSWS and paretic targets missed predicted FM, suggesting that fast target stepping requires good balance and accurate stepping demands good paretic leg function. The relationships between these parameters indicate gait adaptability is a clinically meaningful target for measurement and treatment of functionally adaptive walking ability in stroke survivors. Copyright © 2015 Elsevier B.V. All rights reserved.

Invariant Functions, Symmetries and Primary Branch Solutions of First Order Autonomous Systems

NASA Astrophysics Data System (ADS)

Lou, Sen-Yue; Yao, Ruo-Xia

2017-07-01

An invariant function (IF) is defined as a multiplier of a symmetry that means a symmetry multiplied by an IF is still a symmetry. Primary branch solutions of arbitrary first order scalar systems can be obtained by means of the IF and its related symmetry approach. Especially, one recursion operator and some sets of infinitely many high order symmetries are also explicitly given for arbitrary (1+1)-dimensional first order autonomous systems. Because of the intrusion of the arbitrary function, various implicit special exact solutions can be found by fixing the arbitrary functions and selecting different seed solutions. Supported by the National Natural Science Foundations of China under Grant Nos. 11435005, 11471004, 11175092, and 11205092, Shanghai Knowledge Service Platform for Trustworthy Internet of Things No. ZF1213 and K. C. Wong Magna Fund in Ningbo University

Symmetry Breaking Analysis of Prism Adaptation's Latent Aftereffect

ERIC Educational Resources Information Center

Frank, Till D.; Blau, Julia J. C.; Turvey, Michael T.

2012-01-01

The effect of prism adaptation on movement is typically reduced when the movement at test (prisms off) differs on some dimension from the movement at training (prisms on). Some adaptation is latent, however, and only revealed through further testing in which the movement at training is fully reinstated. Applying a nonlinear attractor dynamic model…

Symmetry in running.

PubMed

Raibert, M H

1986-03-14

Symmetry plays a key role in simplifying the control of legged robots and in giving them the ability to run and balance. The symmetries studied describe motion of the body and legs in terms of even and odd functions of time. A legged system running with these symmetries travels with a fixed forward speed and a stable upright posture. The symmetries used for controlling legged robots may help in elucidating the legged behavior of animals. Measurements of running in the cat and human show that the feet and body sometimes move as predicted by the even and odd symmetry functions.

Quasicrystalline structures and uses thereof

DOEpatents

Steinhardt, Paul Joseph; Chaikin, Paul Michael; Man, Weining

2013-08-13

This invention relates generally to devices constructed from quasicrystalline heterostructures. In preferred embodiments, two or more dielectric materials are arranged in a two- or three-dimensional space in a lattice pattern having at least a five-fold symmetry axis and not a six-fold symmetry axis, such that the quasicrystalline heterostructure exhibits an energy band structure in the space, the band structure having corresponding symmetry, which symmetry is forbidden in crystals, and which band structure comprises a complete band gap. The constructed devices are adapted for manipulating, controlling, modulating, trapping, reflecting and otherwise directing waves including electromagnetic, sound, spin, and surface waves, for a pre-selected range of wavelengths propagating within or through the heterostructure in multiple directions.

Exploring Symmetry to Assist Alzheimer's Disease Diagnosis

NASA Astrophysics Data System (ADS)

Illán, I. A.; Górriz, J. M.; Ramírez, J.; Salas-Gonzalez, D.; López, M.; Padilla, P.; Chaves, R.; Segovia, F.; Puntonet, C. G.

Alzheimer's disease (AD) is a progressive neurodegenerative disorder first affecting memory functions and then gradually affecting all cognitive functions with behavioral impairments and eventually causing death. Functional brain imaging as Single-Photon Emission Computed Tomography (SPECT) is commonly used to guide the clinician's diagnosis. The essential left-right symmetry of human brains is shown to play a key role in coding and recognition. In the present work we explore the implications of this symmetry in AD diagnosis, showing that recognition may be enhanced when considering this latent symmetry.

Large Nc equivalence and baryons

NASA Astrophysics Data System (ADS)

Blake, Mike; Cherman, Aleksey

2012-09-01

In the large Nc limit, gauge theories with different gauge groups and matter content sometimes turn out to be “large Nc equivalent,” in the sense of having a set of coincident correlation functions. Large Nc equivalence has mainly been explored in the glueball and meson sectors. However, a recent proposal to dodge the fermion sign problem of QCD with a quark number chemical potential using large Nc equivalence motivates investigating the applicability of large Nc equivalence to correlation functions involving baryon operators. Here we present evidence that large Nc equivalence extends to the baryon sector, under the same type of symmetry realization assumptions as in the meson sector, by adapting the classic Witten analysis of large Nc baryons.

Correlation functions of warped CFT

NASA Astrophysics Data System (ADS)

Song, Wei; Xu, Jianfei

2018-04-01

Warped conformal field theory (WCFT) is a two dimensional quantum field theory whose local symmetry algebra consists of a Virasoro algebra and a U(1) Kac-Moody algebra. In this paper, we study correlation functions for primary operators in WCFT. Similar to conformal symmetry, warped conformal symmetry is very constraining. The form of the two and three point functions are determined by the global warped conformal symmetry while the four point functions can be determined up to an arbitrary function of the cross ratio. The warped conformal bootstrap equation are constructed by formulating the notion of crossing symmetry. In the large central charge limit, four point functions can be decomposed into global warped conformal blocks, which can be solved exactly. Furthermore, we revisit the scattering problem in warped AdS spacetime (WAdS), and give a prescription on how to match the bulk result to a WCFT retarded Green's function. Our result is consistent with the conjectured holographic dualities between WCFT and WAdS.

Construction of Ligand Group Orbitals for Polyatomics and Transition-Metal Complexes Using an Intuitive Symmetry-Based Approach

ERIC Educational Resources Information Center

Johnson, Adam R.

2013-01-01

A molecular orbital (MO) diagram, especially its frontier orbitals, explains the bonding and reactivity for a chemical compound. It is therefore important for students to learn how to construct one. The traditional methods used to derive these diagrams rely on linear algebra techniques to combine ligand orbitals into symmetry-adapted linear…

Perturbation schedule does not alter retention of a locomotor adaptation across days.

PubMed

Hussain, Sara J; Morton, Susanne M

2014-06-15

Motor adaptation in response to gradual vs. abrupt perturbation schedules may involve different neural mechanisms, potentially leading to different levels of motor memory. However, no study has investigated whether perturbation schedules alter memory of a locomotor adaptation across days. We measured adaptation and retention (memory) of altered interlimb symmetry during walking in two groups of participants over 2 days. On day 1, participants adapted to either a single, large perturbation (abrupt schedule) or a series of small perturbations that increased in size over time (gradual schedule). Retention was examined on day 2. On day 1, initial swing time and foot placement symmetry error sizes differed between groups but overall adaptation magnitudes were similar. On day 2, participants in both groups showed similar retention, readaptation, and aftereffect sizes, although there were some trends for improved memory in the abrupt group. These results conflict with previous data but are consistent with newer studies reporting no behavioral differences following adaptation using abrupt vs. gradual schedules. Although memory levels were very similar between groups, we cannot rule out the possibility that the neural mechanisms underlying this memory storage differ. Overall, it appears that adaptation of locomotor patterns via abrupt and gradual perturbation schedules produces similar expression of locomotor memories across days. Copyright © 2014 the American Physiological Society.

Visual adaptation provides objective electrophysiological evidence of facial identity discrimination.

PubMed

Retter, Talia L; Rossion, Bruno

2016-07-01

Discrimination of facial identities is a fundamental function of the human brain that is challenging to examine with macroscopic measurements of neural activity, such as those obtained with functional magnetic resonance imaging (fMRI) and electroencephalography (EEG). Although visual adaptation or repetition suppression (RS) stimulation paradigms have been successfully implemented to this end with such recording techniques, objective evidence of an identity-specific discrimination response due to adaptation at the level of the visual representation is lacking. Here, we addressed this issue with fast periodic visual stimulation (FPVS) and EEG recording combined with a symmetry/asymmetry adaptation paradigm. Adaptation to one facial identity is induced through repeated presentation of that identity at a rate of 6 images per second (6 Hz) over 10 sec. Subsequently, this identity is presented in alternation with another facial identity (i.e., its anti-face, both faces being equidistant from an average face), producing an identity repetition rate of 3 Hz over a 20 sec testing sequence. A clear EEG response at 3 Hz is observed over the right occipito-temporal (ROT) cortex, indexing discrimination between the two facial identities in the absence of an explicit behavioral discrimination measure. This face identity discrimination occurs immediately after adaptation and disappears rapidly within 20 sec. Importantly, this 3 Hz response is not observed in a control condition without the single-identity 10 sec adaptation period. These results indicate that visual adaptation to a given facial identity produces an objective (i.e., at a pre-defined stimulation frequency) electrophysiological index of visual discrimination between that identity and another, and provides a unique behavior-free quantification of the effect of visual adaptation. Copyright © 2016 Elsevier Ltd. All rights reserved.

Closed-form solutions of the Wheeler-DeWitt equation in a scalar-vector field cosmological model by Lie symmetries

NASA Astrophysics Data System (ADS)

Paliathanasis, Andronikos; Vakili, Babak

2016-01-01

We apply as selection rule to determine the unknown functions of a cosmological model the existence of Lie point symmetries for the Wheeler-DeWitt equation of quantum gravity. Our cosmological setting consists of a flat Friedmann-Robertson-Walker metric having the scale factor a( t), a scalar field with potential function V(φ ) minimally coupled to gravity and a vector field of its kinetic energy is coupled with the scalar field by a coupling function f(φ ). Then, the Lie symmetries of this dynamical system are investigated by utilizing the behavior of the corresponding minisuperspace under the infinitesimal generator of the desired symmetries. It is shown that by applying the Lie symmetry condition the form of the coupling function and also the scalar field potential function may be explicitly determined so that we are able to solve the Wheeler-DeWitt equation. Finally, we show how we can use the Lie symmetries in order to construct conservation laws and exact solutions for the field equations.

Exploring optimal topology of thermal cloaks by CMA-ES

NASA Astrophysics Data System (ADS)

Fujii, Garuda; Akimoto, Youhei; Takahashi, Masayuki

2018-02-01

This paper presents topology optimization for thermal cloaks expressed by level-set functions and explored using the covariance matrix adaptation evolution strategy (CMA-ES). Designed optimal configurations provide superior performances in thermal cloaks for the steady-state thermal conduction and succeed in realizing thermal invisibility, despite the structures being simply composed of iron and aluminum and without inhomogeneities caused by employing metamaterials. To design thermal cloaks, a prescribed objective function is used to evaluate the difference between the temperature field controlled by a thermal cloak and when no thermal insulator is present. The CMA-ES involves searches for optimal sets of level-set functions as design variables that minimize a regularized fitness involving a perimeter constraint. Through topology optimization subject to structural symmetries about four axes, we obtain a concept design of a thermal cloak that functions in an isotropic heat flux.

Image processing for cryogenic transmission electron microscopy of symmetry-mismatched complexes.

PubMed

Huiskonen, Juha T

2018-02-08

Cryogenic transmission electron microscopy (cryo-TEM) is a high-resolution biological imaging method, whereby biological samples, such as purified proteins, macromolecular complexes, viral particles, organelles and cells, are embedded in vitreous ice preserving their native structures. Due to sensitivity of biological materials to the electron beam of the microscope, only relatively low electron doses can be applied during imaging. As a result, the signal arising from the structure of interest is overpowered by noise in the images. To increase the signal-to-noise ratio, different image processing-based strategies that aim at coherent averaging of signal have been devised. In such strategies, images are generally assumed to arise from multiple identical copies of the structure. Prior to averaging, the images must be grouped according to the view of the structure they represent and images representing the same view must be simultaneously aligned relatively to each other. For computational reconstruction of the three-dimensional structure, images must contain different views of the original structure. Structures with multiple symmetry-related substructures are advantageous in averaging approaches because each image provides multiple views of the substructures. However, the symmetry assumption may be valid for only parts of the structure, leading to incoherent averaging of the other parts. Several image processing approaches have been adapted to tackle symmetry-mismatched substructures with increasing success. Such structures are ubiquitous in nature and further computational method development is needed to understanding their biological functions. ©2018 The Author(s).

Representational analysis of extended disorder in atomistic ensembles derived from total scattering data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Neilson, James R.; McQueen, Tyrel M.

With the increased availability of high-intensity time-of-flight neutron and synchrotron X-ray scattering sources that can access wide ranges of momentum transfer, the pair distribution function method has become a standard analysis technique for studying disorder of local coordination spheres and at intermediate atomic separations. In some cases, rational modeling of the total scattering data (Bragg and diffuse) becomes intractable with least-squares approaches, necessitating reverse Monte Carlo simulations using large atomistic ensembles. However, the extraction of meaningful information from the resulting atomistic ensembles is challenging, especially at intermediate length scales. Representational analysis is used here to describe the displacements of atomsmore » in reverse Monte Carlo ensembles from an ideal crystallographic structure in an approach analogous to tight-binding methods. Rewriting the displacements in terms of a local basis that is descriptive of the ideal crystallographic symmetry provides a robust approach to characterizing medium-range order (and disorder) and symmetry breaking in complex and disordered crystalline materials. Lastly, this method enables the extraction of statistically relevant displacement modes (orientation, amplitude and distribution) of the crystalline disorder and provides directly meaningful information in a locally symmetry-adapted basis set that is most descriptive of the crystal chemistry and physics.« less

Representational analysis of extended disorder in atomistic ensembles derived from total scattering data

DOE PAGES

Neilson, James R.; McQueen, Tyrel M.

2015-09-20

With the increased availability of high-intensity time-of-flight neutron and synchrotron X-ray scattering sources that can access wide ranges of momentum transfer, the pair distribution function method has become a standard analysis technique for studying disorder of local coordination spheres and at intermediate atomic separations. In some cases, rational modeling of the total scattering data (Bragg and diffuse) becomes intractable with least-squares approaches, necessitating reverse Monte Carlo simulations using large atomistic ensembles. However, the extraction of meaningful information from the resulting atomistic ensembles is challenging, especially at intermediate length scales. Representational analysis is used here to describe the displacements of atomsmore » in reverse Monte Carlo ensembles from an ideal crystallographic structure in an approach analogous to tight-binding methods. Rewriting the displacements in terms of a local basis that is descriptive of the ideal crystallographic symmetry provides a robust approach to characterizing medium-range order (and disorder) and symmetry breaking in complex and disordered crystalline materials. Lastly, this method enables the extraction of statistically relevant displacement modes (orientation, amplitude and distribution) of the crystalline disorder and provides directly meaningful information in a locally symmetry-adapted basis set that is most descriptive of the crystal chemistry and physics.« less

Gauge symmetry, chirality and parity effects in four-particle systems: Coulomb's law as a universal function for diatomic molecules.

PubMed

Van Hooydonk, G

2000-11-01

Following recent work in search for a universal function (Van Hooydonk, Eur. J. Inorg. Chem., (1999), 1617), we test four symmetric +/- a(n)Rn potentials for reproducing molecular potential energy curves (PECs). Classical gauge symmetry for 1/R-potentials results in generic left right asymmetric PECs. A pair of symmetric perturbed Coulomb potentials is quantitatively in accordance with observed PECs. For a bond, a four-particle system, charge inversion (a parity effect, atom chirality) is the key to explain this shape generically. A parity adapted Hamiltonian reduces from ten to two terms and to a soluble Bohr-like formula, a Kratzer (1 - Re/R)2 potential. The result is similar to the combined action of spin and wave function symmetry upon the Hamiltonian in Heitler-London theory. Analytical perturbed Coulomb functions varying with (1 - Re/R) scale attractive and repulsive branches of PECs for 13 bonds H2, HF, LiH, KH, AuH, Li2, LiF, KLi, NaCs, Rb2, RbCs, Cs2 and I2 in a single straight line. The 400 turning points for 13 bonds are reproduced with a deviation of 0.007 A at both branches. For 230 points at the repulsive side, the deviation is 0.003 A. The perturbed electrostatic Coulomb law is a universal molecular function. Ab initio zero molecular parameter functions give PECs of acceptable quality, just using atomic ionisation energies. The function can be used as a model potential for inverting levels and gives a first principle's comparison of short- and long-range interactions, important for the study of cold atoms. Wave-packet dynamics, femto-chemistry applied to the crossing of covalent and ionic curves, can provide evidence for this theory. We anticipate this scale/shape invariant scheme applies to smaller scales in nuclear and high-energy particle physics. For larger gravitational scales (Newton 1/R potentials), problems with super-unification are discussed. Reactions between hydrogen and antihydrogen, feasible in the near future, will probably produce normal H2.

Two-plane symmetry in the structural organization of man.

PubMed

Ermolenko, A E

2005-01-01

Manifestations of symmetry in the human structural organization in ontogenesis and phylogenetic development are analysed. A concept of macrobiocrystalloid with inherent complex symmetry is proposed for the description of the human organism in its integrity. The symmetry can be characterized as two-plane radial (quadrilateral), where the planar symmetry is predominant while the layout of organs of radial symmetry is subordinated to it. Out of the two planes of symmetry (sagittal and horizontal), the sagittal plane is predominant: (a) the location of the organs is governed by two principles: in compliance with the symmetry planes and in compliance with the radial symmetry around cavities; (b) the location of the radial symmetry organs is also governed by the principle of two-plane symmetry; (c) out of the four antimeres of two-plane symmetry, two are paired while the other two have merged into one organ; (d) some organs which are antimeres relative to the horizontal plane are located at the cranial end of the organism (sensory organs, cerebrum-cerebellum, heart-spleen and others). The two-plane symmetry is formed by two mechanisms--(a) the impact of morphogenetic fields of the whole crystalloid organism during embriogenesis and (b) genetic mechanisms of the development of chromosomes having two-plane symmetry. When comparing mineral and biological entities we should consider not the whole immobile crystal but only the active superficial part of a growing or dissolving crystal, the interface between the crystal surface and the crystal-forming environment which directly controls crystal growth and adapts itself to it, as well as crystal feed stock expressed in the structure of concentration flows. The symmetry of the chromosome, of the embrion at the early stages of cell cleavage as well as of some organs and systems in their phylogenetic development is described.

Inflation in Flatland

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hinterbichler, Kurt; Joyce, Austin; Khoury, Justin, E-mail: kurt.hinterbichler@case.edu, E-mail: austin.joyce@columbia.edu, E-mail: jkhoury@sas.upenn.edu

We investigate the symmetry structure of inflation in 2+1 dimensions. In particular, we show that the asymptotic symmetries of three-dimensional de Sitter space are in one-to-one correspondence with cosmological adiabatic modes for the curvature perturbation. In 2+1 dimensions, the asymptotic symmetry algebra is infinite-dimensional, given by two copies of the Virasoro algebra, and can be traced to the conformal symmetries of the two-dimensional spatial slices of de Sitter. We study the consequences of this infinite-dimensional symmetry for inflationary correlation functions, finding new soft theorems that hold only in 2+1 dimensions. Expanding the correlation functions as a power series in themore » soft momentum q , these relations constrain the traceless part of the tensorial coefficient at each order in q in terms of a lower-point function. As a check, we verify that the O( q {sup 2}) identity is satisfied by inflationary correlation functions in the limit of small sound speed.« less

Accurately predicting the structure, density, and hydrostatic compression of crystalline β-1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane based on its wave-function-based potential

NASA Astrophysics Data System (ADS)

Song, H.-J.; Huang, F.

2011-09-01

A wave-function-based intermolecular potential of the β phase 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) molecule has been constructed from first principles using the Williams-Stone-Misquitta method and the symmetry-adapted perturbation theory. Using the potential and its derivatives, we have accurately predicted not only the structure and lattice energy of the crystalline β-HMX at 0 K, but also its densities at temperatures of 0-403 K within an accuracy of 1% of density. The calculated densities at pressures within 0-6 GPa excellently agree with the results from the experiments on hydrostatic compression.

Structural symmetry and protein function.

PubMed

Goodsell, D S; Olson, A J

2000-01-01

The majority of soluble and membrane-bound proteins in modern cells are symmetrical oligomeric complexes with two or more subunits. The evolutionary selection of symmetrical oligomeric complexes is driven by functional, genetic, and physicochemical needs. Large proteins are selected for specific morphological functions, such as formation of rings, containers, and filaments, and for cooperative functions, such as allosteric regulation and multivalent binding. Large proteins are also more stable against denaturation and have a reduced surface area exposed to solvent when compared with many individual, smaller proteins. Large proteins are constructed as oligomers for reasons of error control in synthesis, coding efficiency, and regulation of assembly. Symmetrical oligomers are favored because of stability and finite control of assembly. Several functions limit symmetry, such as interaction with DNA or membranes, and directional motion. Symmetry is broken or modified in many forms: quasisymmetry, in which identical subunits adopt similar but different conformations; pleomorphism, in which identical subunits form different complexes; pseudosymmetry, in which different molecules form approximately symmetrical complexes; and symmetry mismatch, in which oligomers of different symmetries interact along their respective symmetry axes. Asymmetry is also observed at several levels. Nearly all complexes show local asymmetry at the level of side chain conformation. Several complexes have reciprocating mechanisms in which the complex is asymmetric, but, over time, all subunits cycle through the same set of conformations. Global asymmetry is only rarely observed. Evolution of oligomeric complexes may favor the formation of dimers over complexes with higher cyclic symmetry, through a mechanism of prepositioned pairs of interacting residues. However, examples have been found for all of the crystallographic point groups, demonstrating that functional need can drive the evolution of any symmetry.

Spin-Projected Matrix Product States: Versatile Tool for Strongly Correlated Systems.

PubMed

Li, Zhendong; Chan, Garnet Kin-Lic

2017-06-13

We present a new wave function ansatz that combines the strengths of spin projection with the language of matrix product states (MPS) and matrix product operators (MPO) as used in the density matrix renormalization group (DMRG). Specifically, spin-projected matrix product states (SP-MPS) are constructed as [Formula: see text], where [Formula: see text] is the spin projector for total spin S and |Ψ MPS (N,M) ⟩ is an MPS wave function with a given particle number N and spin projection M. This new ansatz possesses several attractive features: (1) It provides a much simpler route to achieve spin adaptation (i.e., to create eigenfunctions of Ŝ 2 ) compared to explicitly incorporating the non-Abelian SU(2) symmetry into the MPS. In particular, since the underlying state |Ψ MPS (N,M) ⟩ in the SP-MPS uses only Abelian symmetries, one does not need the singlet embedding scheme for nonsinglet states, as normally employed in spin-adapted DMRG, to achieve a single consistent variationally optimized state. (2) Due to the use of |Ψ MPS (N,M) ⟩ as its underlying state, the SP-MPS can be closely connected to broken-symmetry mean-field states. This allows one to straightforwardly generate the large number of broken-symmetry guesses needed to explore complex electronic landscapes in magnetic systems. Further, this connection can be exploited in the future development of quantum embedding theories for open-shell systems. (3) The sum of MPOs representation for the Hamiltonian and spin projector [Formula: see text] naturally leads to an embarrassingly parallel algorithm for computing expectation values and optimizing SP-MPS. (4) Optimizing SP-MPS belongs to the variation-after-projection (VAP) class of spin-projected theories. Unlike usual spin-projected theories based on determinants, the SP-MPS ansatz can be made essentially exact simply by increasing the bond dimensions in |Ψ MPS (N,M) ⟩. Computing excited states is also simple by imposing orthogonality constraints, which are simple to implement with MPS. To illustrate the versatility of SP-MPS, we formulate algorithms for the optimization of ground and excited states, develop perturbation theory based on SP-MPS, and describe how to evaluate spin-independent and spin-dependent properties such as the reduced density matrices. We demonstrate the numerical performance of SP-MPS with applications to several models typical of strong correlation, including the Hubbard model, and [2Fe-2S] and [4Fe-4S] model complexes.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Weizhou, E-mail: wzw@lynu.edu.cn, E-mail: ybw@gzu.edu.cn; Zhang, Yu; Sun, Tao

High-level coupled cluster singles, doubles, and perturbative triples [CCSD(T)] computations with up to the aug-cc-pVQZ basis set (1924 basis functions) and various extrapolations toward the complete basis set (CBS) limit are presented for the sandwich, T-shaped, and parallel-displaced benzene⋯naphthalene complex. Using the CCSD(T)/CBS interaction energies as a benchmark, the performance of some newly developed wave function and density functional theory methods has been evaluated. The best performing methods were found to be the dispersion-corrected PBE0 functional (PBE0-D3) and spin-component scaled zeroth-order symmetry-adapted perturbation theory (SCS-SAPT0). The success of SCS-SAPT0 is very encouraging because it provides one method for energy componentmore » analysis of π-stacked complexes with 200 atoms or more. Most newly developed methods do, however, overestimate the interaction energies. The results of energy component analysis show that interaction energies are overestimated mainly due to the overestimation of dispersion energy.« less

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4-

NASA Astrophysics Data System (ADS)

Sharma, Prachi; Truhlar, Donald G.; Gagliardi, Laura

2018-03-01

The electronic spectrum of permanganate ions contains various highly multiconfigurational ligand-to-metal charge transfer states and is notorious for being one of the most challenging systems to be treated by quantum-chemical methods. Here we studied the lowest nine vertical excitation energies using restricted active space second-order perturbation theory (RASPT2) and multiconfiguration pair-density functional theory (MC-PDFT) to test and compare these two theories in computing such a challenging spectrum. The results are compared to literature data, including time-dependent density functional theory, completely renormalized equation-of-motion couple-cluster theory with single and double excitations, symmetry-adapted-cluster configuration interaction, and experimental spectra in the gas phase and solution. Our results show that MC-PDFT accurately predicts the spectrum at a significantly reduced cost as compared to RASPT2.

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4.

PubMed

Sharma, Prachi; Truhlar, Donald G; Gagliardi, Laura

2018-03-28

The electronic spectrum of permanganate ions contains various highly multiconfigurational ligand-to-metal charge transfer states and is notorious for being one of the most challenging systems to be treated by quantum-chemical methods. Here we studied the lowest nine vertical excitation energies using restricted active space second-order perturbation theory (RASPT2) and multiconfiguration pair-density functional theory (MC-PDFT) to test and compare these two theories in computing such a challenging spectrum. The results are compared to literature data, including time-dependent density functional theory, completely renormalized equation-of-motion couple-cluster theory with single and double excitations, symmetry-adapted-cluster configuration interaction, and experimental spectra in the gas phase and solution. Our results show that MC-PDFT accurately predicts the spectrum at a significantly reduced cost as compared to RASPT2.

Systematic detection of internal symmetry in proteins using CE-Symm.

PubMed

Myers-Turnbull, Douglas; Bliven, Spencer E; Rose, Peter W; Aziz, Zaid K; Youkharibache, Philippe; Bourne, Philip E; Prlić, Andreas

2014-05-29

Symmetry is an important feature of protein tertiary and quaternary structures that has been associated with protein folding, function, evolution, and stability. Its emergence and ensuing prevalence has been attributed to gene duplications, fusion events, and subsequent evolutionary drift in sequence. This process maintains structural similarity and is further supported by this study. To further investigate the question of how internal symmetry evolved, how symmetry and function are related, and the overall frequency of internal symmetry, we developed an algorithm, CE-Symm, to detect pseudo-symmetry within the tertiary structure of protein chains. Using a large manually curated benchmark of 1007 protein domains, we show that CE-Symm performs significantly better than previous approaches. We use CE-Symm to build a census of symmetry among domain superfamilies in SCOP and note that 18% of all superfamilies are pseudo-symmetric. Our results indicate that more domains are pseudo-symmetric than previously estimated. We establish a number of recurring types of symmetry-function relationships and describe several characteristic cases in detail. With the use of the Enzyme Commission classification, symmetry was found to be enriched in some enzyme classes but depleted in others. CE-Symm thus provides a methodology for a more complete and detailed study of the role of symmetry in tertiary protein structure [availability: CE-Symm can be run from the Web at http://source.rcsb.org/jfatcatserver/symmetry.jsp. Source code and software binaries are also available under the GNU Lesser General Public License (version 2.1) at https://github.com/rcsb/symmetry. An interactive census of domains identified as symmetric by CE-Symm is available from http://source.rcsb.org/jfatcatserver/scopResults.jsp]. Copyright © 2014. Published by Elsevier Ltd.

Spin-adapted matrix product states and operators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keller, Sebastian, E-mail: sebastian.keller@phys.chem.ethz.ch; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch

Matrix product states (MPSs) and matrix product operators (MPOs) allow an alternative formulation of the density matrix renormalization group algorithm introduced by White. Here, we describe how non-abelian spin symmetry can be exploited in MPSs and MPOs by virtue of the Wigner–Eckart theorem at the example of the spin-adapted quantum chemical Hamiltonian operator.

Quantifying vorticity in magnetic particle suspensions driven by symmetric and asymmetric multiaxial fields.

DOE PAGES

Martin, James E.; Solis, Kyle Jameson

2015-08-07

We recently reported two methods of inducing vigorous fluid vorticity in magnetic particle suspensions. The first method employs symmetry-breaking rational fields. These fields are comprised of two orthogonal ac components whose frequencies form a rational number and an orthogonal dc field that breaks the symmetry of the biaxial ac field to create the parity required to induce deterministic vorticity. The second method is based on rational triads, which are fields comprised of three orthogonal ac components whose frequency ratios are rational (e.g., 1 : 2 : 3). For each method a symmetry theory has been developed that enables the predictionmore » of the direction and sign of vorticity as functions of the field frequencies and phases. However, this theory has its limitations. It only applies to those particular phase angles that give rise to fields whose Lissajous plots, or principal 2-d projections thereof, have a high degree of symmetry. Nor can symmetry theory provide a measure of the magnitude of the torque density induced by the field. In this paper a functional of the multiaxial magnetic field is proposed that not only is consistent with all of the predictions of the symmetry theories, but also quantifies the torque density. This functional can be applied to fields whose Lissajous plots lack symmetry and can thus be used to predict a variety of effects and trends that cannot be predicted from the symmetry theories. These trends include the dependence of the magnitude of the torque density on the various frequency ratios, the unexpected reversal of flow with increasing dc field amplitude for certain symmetry-breaking fields, and the existence of off-axis vorticity for rational triads, such as 1 : 3 : 5, that do not have the symmetry required to analyze by symmetry theory. As a result, experimental data are given that show the degree to which this functional is successful in predicting observed trends.« less

Group Theory and Crystal Field Theory: A Simple and Rigorous Derivation of the Spectroscopic Terms Generated by the t[subscript 2g][superscript 2] Electronic Configuration in a Strong Octahedral Field

ERIC Educational Resources Information Center

Morpurgo, Simone

2007-01-01

The principles of symmetry and group theory are applied to the zero-order wavefunctions associated with the strong-field t[subscript 2g][superscript 2] configuration and their symmetry-adapted linear combinations (SALC) associated with the generated energy terms are derived. This approach will enable students to better understand the use of…

Algebraic Construction of Exact Difference Equations from Symmetry of Equations

NASA Astrophysics Data System (ADS)

Itoh, Toshiaki

2009-09-01

Difference equations or exact numerical integrations, which have general solutions, are treated algebraically. Eliminating the symmetries of the equation, we can construct difference equations (DCE) or numerical integrations equivalent to some ODEs or PDEs that means both have the same solution functions. When arbitrary functions are given, whether we can construct numerical integrations that have solution functions equal to given function or not are treated in this work. Nowadays, Lie's symmetries solver for ODE and PDE has been implemented in many symbolic software. Using this solver we can construct algebraic DCEs or numerical integrations which are correspond to some ODEs or PDEs. In this work, we treated exact correspondence between ODE or PDE and DCE or numerical integration with Gröbner base and Janet base from the view of Lie's symmetries.

Reflections on conformal spectra

DOE PAGES

Kim, Hyungrok; Kravchuk, Petr; Ooguri, Hirosi

2016-04-29

Here, we use modular invariance and crossing symmetry of conformal field theory to reveal approximate reflection symmetries in the spectral decompositions of the partition function in two dimensions in the limit of large central charge and of the four-point function in any dimension in the limit of large scaling dimensions Δ 0 of external operators. We use these symmetries to motivate universal upper bounds on the spectrum and the operator product expansion coefficients, which we then derive by independent techniques. Some of the bounds for four-point functions are valid for finite Δ 0 as well as for large Δ 0.more » We discuss a similar symmetry in a large spacetime dimension limit. Finally, we comment on the analogue of the Cardy formula and sparse light spectrum condition for the four-point function.« less

Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems.

PubMed

Grisafi, Andrea; Wilkins, David M; Csányi, Gábor; Ceriotti, Michele

2018-01-19

Statistical learning methods show great promise in providing an accurate prediction of materials and molecular properties, while minimizing the need for computationally demanding electronic structure calculations. The accuracy and transferability of these models are increased significantly by encoding into the learning procedure the fundamental symmetries of rotational and permutational invariance of scalar properties. However, the prediction of tensorial properties requires that the model respects the appropriate geometric transformations, rather than invariance, when the reference frame is rotated. We introduce a formalism that extends existing schemes and makes it possible to perform machine learning of tensorial properties of arbitrary rank, and for general molecular geometries. To demonstrate it, we derive a tensor kernel adapted to rotational symmetry, which is the natural generalization of the smooth overlap of atomic positions kernel commonly used for the prediction of scalar properties at the atomic scale. The performance and generality of the approach is demonstrated by learning the instantaneous response to an external electric field of water oligomers of increasing complexity, from the isolated molecule to the condensed phase.

Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems

NASA Astrophysics Data System (ADS)

Grisafi, Andrea; Wilkins, David M.; Csányi, Gábor; Ceriotti, Michele

2018-01-01

Statistical learning methods show great promise in providing an accurate prediction of materials and molecular properties, while minimizing the need for computationally demanding electronic structure calculations. The accuracy and transferability of these models are increased significantly by encoding into the learning procedure the fundamental symmetries of rotational and permutational invariance of scalar properties. However, the prediction of tensorial properties requires that the model respects the appropriate geometric transformations, rather than invariance, when the reference frame is rotated. We introduce a formalism that extends existing schemes and makes it possible to perform machine learning of tensorial properties of arbitrary rank, and for general molecular geometries. To demonstrate it, we derive a tensor kernel adapted to rotational symmetry, which is the natural generalization of the smooth overlap of atomic positions kernel commonly used for the prediction of scalar properties at the atomic scale. The performance and generality of the approach is demonstrated by learning the instantaneous response to an external electric field of water oligomers of increasing complexity, from the isolated molecule to the condensed phase.

Verifying Three-Dimensional Skull Model Reconstruction Using Cranial Index of Symmetry

PubMed Central

Kung, Woon-Man; Chen, Shuo-Tsung; Lin, Chung-Hsiang; Lu, Yu-Mei; Chen, Tzu-Hsuan; Lin, Muh-Shi

2013-01-01

Background Difficulty exists in scalp adaptation for cranioplasty with customized computer-assisted design/manufacturing (CAD/CAM) implant in situations of excessive wound tension and sub-cranioplasty dead space. To solve this clinical problem, the CAD/CAM technique should include algorithms to reconstruct a depressed contour to cover the skull defect. Satisfactory CAM-derived alloplastic implants are based on highly accurate three-dimensional (3-D) CAD modeling. Thus, it is quite important to establish a symmetrically regular CAD/CAM reconstruction prior to depressing the contour. The purpose of this study is to verify the aesthetic outcomes of CAD models with regular contours using cranial index of symmetry (CIS). Materials and methods From January 2011 to June 2012, decompressive craniectomy (DC) was performed for 15 consecutive patients in our institute. 3-D CAD models of skull defects were reconstructed using commercial software. These models were checked in terms of symmetry by CIS scores. Results CIS scores of CAD reconstructions were 99.24±0.004% (range 98.47–99.84). CIS scores of these CAD models were statistically significantly greater than 95%, identical to 99.5%, but lower than 99.6% (p<0.001, p = 0.064, p = 0.021 respectively, Wilcoxon matched pairs signed rank test). These data evidenced the highly accurate symmetry of these CAD models with regular contours. Conclusions CIS calculation is beneficial to assess aesthetic outcomes of CAD-reconstructed skulls in terms of cranial symmetry. This enables further accurate CAD models and CAM cranial implants with depressed contours, which are essential in patients with difficult scalp adaptation. PMID:24204566

Wave functions of symmetry-protected topological phases from conformal field theories

NASA Astrophysics Data System (ADS)

Scaffidi, Thomas; Ringel, Zohar

2016-03-01

We propose a method for analyzing two-dimensional symmetry-protected topological (SPT) wave functions using a correspondence with conformal field theories (CFTs) and integrable lattice models. This method generalizes the CFT approach for the fractional quantum Hall effect wherein the wave-function amplitude is written as a many-operator correlator in the CFT. Adopting a bottom-up approach, we start from various known microscopic wave functions of SPTs with discrete symmetries and show how the CFT description emerges at large scale, thereby revealing a deep connection between group cocycles and critical, sometimes integrable, models. We show that the CFT describing the bulk wave function is often also the one describing the entanglement spectrum, but not always. Using a plasma analogy, we also prove the existence of hidden quasi-long-range order for a large class of SPTs. Finally, we show how response to symmetry fluxes is easily described in terms of the CFT.

A rate distortion approach to protein symmetry.

PubMed

Wallace, Rodrick

2010-08-01

A spontaneous symmetry breaking argument is applied to the problem of protein folding, via a rate distortion analysis of the relation between genome coding and the final condensation of the protein molten globule that is, in spirit, analogous to Tlusty's (2007) exploration of the evolution of the genetic code. In the 'energy' picture, the average distortion between codon message and final protein structure, under constraints driven by evolutionary selection, serves as a temperature analog, so that low values limit the possible distribution of protein forms, producing the canonical folding funnel. A dual 'developmental' perspective sees the rate distortion function itself as the temperature analog, and permits incorporation of chaperons or toxic exposures as catalysts, driving the system to different possible outcomes or affecting the rate of convergence. The rate distortion function appears constrained by the availability of metabolic free energy, with implications for prebiotic evolution, and a nonequilibrium empirical Onsager treatment provides an adaptable statistical model that can be fitted to data, in the same manner as a regression equation. In sum, mechanistic models of protein folding fail to account for the observed spectrum of protein folding and aggregation disorders, suggesting that a biologically based cognitive paradigm describing folding will be needed for understanding the etiology, prevention, and treatment of these diseases. The developmental formalism introduced here may contribute substantially to such a paradigm.

Positive Disintegration as a Process of Symmetry Breaking.

PubMed

Laycraft, Krystyna

2017-04-01

This article presents an analysis of the positive disintegration as a process of symmetry breaking. Symmetry breaking plays a major role in self-organized patterns formation and correlates directly to increasing complexity and function specialization. According to Dabrowski, a creator of the Theory of Positive Disintegration, the change from lower to higher levels of human development requires a major restructuring of an individual's psychological makeup. Each level of human development is a relatively stable and coherent configuration of emotional-cognitive patterns called developmental dynamisms. Their main function is to restructure a mental structure by breaking the symmetry of a low level and bringing differentiation and then integration to higher levels. The positive disintegration is then the process of transitions from a lower level of high symmetry and low complexity to higher levels of low symmetry and high complexity of mental structure.

Coordinating subdomains of ferritin protein cages with catalysis and biomineralization viewed from the C4 cage axes.

PubMed

Theil, Elizabeth C; Turano, Paola; Ghini, Veronica; Allegrozzi, Marco; Bernacchioni, Caterina

2014-06-01

Integrated ferritin protein cage function is the reversible synthesis of protein-caged, solid Fe2O3·H2O minerals from Fe(2+) for metabolic iron concentrates and oxidant protection; biomineral order differs in different ferritin proteins. The conserved 432 geometric symmetry of ferritin protein cages parallels the subunit dimer, trimer, and tetramer interfaces, and coincides with function at several cage axes. Multiple subdomains distributed in the self-assembling ferritin nanocages have functional relationships to cage symmetry such as Fe(2+) transport though ion channels (threefold symmetry), biomineral nucleation/order (fourfold symmetry), and mineral dissolution (threefold symmetry) studied in ferritin variants. On the basis of the effects of natural or synthetic subunit dimer cross-links, cage subunit dimers (twofold symmetry) influence iron oxidation and mineral dissolution. 2Fe(2+)/O2 catalysis in ferritin occurs in single subunits, but with cooperativity (n = 3) that is possibly related to the structure/function of the ion channels, which are constructed from segments of three subunits. Here, we study 2Fe(2+) + O2 protein catalysis (diferric peroxo formation) and dissolution of ferritin Fe2O3·H2O biominerals in variants with altered subunit interfaces for trimers (ion channels), E130I, and external dimer surfaces (E88A) as controls, and altered tetramer subunit interfaces (L165I and H169F). The results extend observations on the functional importance of structure at ferritin protein twofold and threefold cage axes to show function at ferritin fourfold cage axes. Here, conserved amino acids facilitate dissolution of ferritin-protein-caged iron biominerals. Biological and nanotechnological uses of ferritin protein cage fourfold symmetry and solid-state mineral properties remain largely unexplored.

Coordinating Subdomains of Ferritin Protein Cages with Catalysis and Biomineralization viewed from the C4 Cage Axes

PubMed Central

Theil, Elizabeth C.; Turano, Paola; Ghini, Veronica; Allegrozzi, Marco; Bernacchioni, Caterina

2014-01-01

Integrated ferritin protein cage function is the reversible synthesis of protein-caged, solid Fe2O3•H2O minerals from Fe2+, for metabolic iron concentrates and oxidant protection; biomineral order varies in different ferritin proteins. The conserved 4, 3, 2 geometric symmetry of ferritin protein cages, parallels subunit dimer, trimer and tetramer interfaces, and coincides with function at several cage axes. Multiple subdomains distributed in the self- assembling ferritin nanocages have functional relationships to cage symmetry such as Fe2+ transport though ion channels (3-fold symmetry), biomineral nucleation/order (4-fold symmetry) and mineral dissolution (3-fold symmetry) studied in ferritin variants. Cage subunit dimers (2-fold symmetry) influence iron oxidation and mineral dissolution, based on effects of natural or synthetic subunit dimer crosslinks. 2Fe2+/O2 catalysis in ferritin occurs in single subunits, but with cooperativity (n=3) that is possibly related to the structure/function of the ion channels, which are constructed from segments of 3 subunits. Here, we study 2Fe2+ + O2 protein catalysis (diferric peroxo formation) and dissolution of ferritin Fe2O3•H2O biominerals in variants with altered subunit interfaces for trimers (ion channels), E130I, and external dimer surfaces (E88A) as controls, and altered tetramer subunit interfaces (L165I and H169F). The results extend observations on the functional importance of structure at ferritin protein 2-fold and 3-fold cage axes to show function at ferritin 4-fold cage axes. Here, conserved amino acids facilitate dissolution of ferritin protein-caged iron biominerals. Biological and nanotechnological uses of ferritin protein cage 4-fold symmetry and solid state mineral properties remain largely unexplored. PMID:24504941

Symmetry-adapted tight-binding calculations of the totally symmetric A1 phonons of single-walled carbon nanotubes and their resonant Raman intensity

NASA Astrophysics Data System (ADS)

Popov, Valentin N.; Lambin, Philippe

2007-03-01

The atomistic calculations of the physical properties of perfect single-walled carbon nanotubes based on the use of the translational symmetry of the nanotubes face increasing computational difficulties for most of the presently synthesized nanotubes with up to a few thousand atoms in the unit cell. This difficulty can be circumvented by use of the helical symmetry of the nanotubes and a two-atom unit cell. We present the results of such symmetry-adapted tight-binding calculations of the totally symmetric A1 phonons (the RBM and the G-band modes) and their resonant Raman intensity for several hundred nanotubes. In particular, we show that (1) the frequencies and the resonant Raman intensity of the RBM and the G-band modes show diameter and chirality dependence and family patterns, (2) the strong electron- A1LO phonon interactions in metallic nanotubes lead to Kohn anomalies at the zone center, (3) the G-band consists of a subband due to A1LO phonons of semiconducting tubes centered at ∼1593 cm -1, a subband of A1TO phonons at ∼1570 cm -1, and a subband of A1LO phonons of metallic tubes at ∼1540 cm -1. The latter prediction confirms previous theoretical results but disagrees with the commonly adopted assignment of the G-band features.

Symmetry-adapted perturbation theory interaction energy decomposition for some noble gas complexes

NASA Astrophysics Data System (ADS)

Cukras, Janusz; Sadlej, Joanna

2008-06-01

This Letter contains a study of the interaction energy in HArF⋯N 2 and HArF⋯P 2 complexes. Symmetry-adapted perturbation theory (SAPT) has been applied to analyze the electrostatic, induction, dispersion and exchange contributions to the total interaction energy. The interaction energy has also been obtained by supermolecular method at the MP2, MP4, CCSD, CCSD(T) levels. The interaction energy for the studied complexes results from a partial cancelation of large attractive electrostatic, induction, dispersion terms by a strong repulsive exchange contribution. The induction and dispersion effects proved to be crucial in establishing the preference for the colinear HArF⋯N 2 and HArF⋯P 2 structures and shift direction of νHAr stretching vibrations.

Polynomial Graphs and Symmetry

ERIC Educational Resources Information Center

Goehle, Geoff; Kobayashi, Mitsuo

2013-01-01

Most quadratic functions are not even, but every parabola has symmetry with respect to some vertical line. Similarly, every cubic has rotational symmetry with respect to some point, though most cubics are not odd. We show that every polynomial has at most one point of symmetry and give conditions under which the polynomial has rotational or…

Symmetry Energy Effects in the Neutron Star Properties

NASA Astrophysics Data System (ADS)

Alvarez-Castillo, D. E.; Kubis, S.

2012-12-01

The functional form of the nuclear symmetry energy has only been determined in a very narrow range of densities. Uncertainties concern both the low as well as the high density behaviour of this function. In this work different shapes of the symmetry energy, consistent with the experimental data, were introduced and their consequences for the crustal properties of neutron stars are presented. The resulting models are in agreement with astrophysical observations.

Global Anomaly Detection in Two-Dimensional Symmetry-Protected Topological Phases

NASA Astrophysics Data System (ADS)

Bultinck, Nick; Vanhove, Robijn; Haegeman, Jutho; Verstraete, Frank

2018-04-01

Edge theories of symmetry-protected topological phases are well known to possess global symmetry anomalies. In this Letter we focus on two-dimensional bosonic phases protected by an on-site symmetry and analyze the corresponding edge anomalies in more detail. Physical interpretations of the anomaly in terms of an obstruction to orbifolding and constructing symmetry-preserving boundaries are connected to the cohomology classification of symmetry-protected phases in two dimensions. Using the tensor network and matrix product state formalism we numerically illustrate our arguments and discuss computational detection schemes to identify symmetry-protected order in a ground state wave function.

Phase-space representations of symmetric informationally complete positive-operator-valued-measure fiducial states

NASA Astrophysics Data System (ADS)

Saraceno, Marcos; Ermann, Leonardo; Cormick, Cecilia

2017-03-01

The problem of finding symmetric informationally complete positive-operator-valued-measures (SIC-POVMs) has been solved numerically for all dimensions d up to 67 [A. J. Scott and M. Grassl, J. Math. Phys. 51, 042203 (2010), 10.1063/1.3374022], but a general proof of existence is still lacking. For each dimension, it was shown that it is possible to find a SIC-POVM that is generated from a fiducial state upon application of the operators of the Heisenberg-Weyl group. We draw on the numerically determined fiducial states to study their phase-space features, as displayed by the characteristic function and the Wigner, Bargmann, and Husimi representations, adapted to a Hilbert space of finite dimension. We analyze the phase-space localization of fiducial states, and observe that the SIC-POVM condition is equivalent to a maximal delocalization property. Finally, we explore the consequences in phase space of the conjectured Zauner symmetry. In particular, we construct a Hermitian operator commuting with this symmetry that leads to a representation of fiducial states in terms of eigenfunctions with definite semiclassical features.

On N = 1 partition functions without R-symmetry

DOE PAGES

Knodel, Gino; Liu, James T.; Zayas, Leopoldo A. Pando

2015-03-25

Here, we examine the dependence of four-dimensional Euclidean N = 1 partition functions on coupling constants. In particular, we focus on backgrounds without R-symmetry, which arise in the rigid limit of old minimal supergravity. Backgrounds preserving a single supercharge may be classified as having either trivial or SU(2) structure, with the former including S 4. We show that, in the absence of additional symmetries, the partition function depends non-trivially on all couplings in the trivial structure case, and (anti)-holomorphically on couplings in the SU(2) structure case. In both cases, this allows for ambiguities in the form of finite counterterms, whichmore » in principle render the partition function unphysical. However, we argue that on dimensional grounds, ambiguities are restricted to finite powers in relevant couplings, and can therefore be kept under control. On the other hand, for backgrounds preserving supercharges of opposite chiralities, the partition function is completely independent of all couplings. In this case, the background admits an R-symmetry, and the partition function is physical, in agreement with the results obtained in the rigid limit of new minimal supergravity. Based on a systematic analysis of supersymmetric invariants, we also demonstrate that N = 1 localization is not possible for backgrounds without R-symmetry.« less

LETTER TO THE EDITOR: Dynamics of interacting neural networks

NASA Astrophysics Data System (ADS)

Kinzel, W.; Metzler, R.; Kanter, I.

2000-04-01

The dynamics of interacting perceptrons is solved analytically. For a directed flow of information the system runs into a state which has a higher symmetry than the topology of the model. A symmetry-breaking phase transition is found with increasing learning rate. In addition, it is shown that a system of interacting perceptrons which is trained on the history of its minority decisions develops a good strategy for the problem of adaptive competition known as the bar problem or minority game.

The role of symmetry in the regulation of brain dynamics

NASA Astrophysics Data System (ADS)

Tang, Evelyn; Giusti, Chad; Cieslak, Matthew; Grafton, Scott; Bassett, Danielle

Synchronous neural processes regulate a wide range of behaviors from attention to learning. Yet structural constraints on these processes are far from understood. We draw on new theoretical links between structural symmetries and the control of synchronous function, to offer a reconceptualization of the relationships between brain structure and function in human and non-human primates. By classifying 3-node motifs in macaque connectivity data, we find the most prevalent motifs can theoretically ensure a diversity of function including strict synchrony as well as control to arbitrary states. The least prevalent motifs are theoretically controllable to arbitrary states, which may not be desirable in a biological system. In humans, regions with high topological similarity of connections (a continuous notion related to symmetry) are most commonly found in fronto-parietal systems, which may account for their critical role in cognitive control. Collectively, our work underscores the role of symmetry and topological similarity in regulating dynamics of brain function.

Quadriceps Strength Asymmetry Following ACL Reconstruction Alters Knee Joint Biomechanics and Functional Performance at Time of Return to Activity

PubMed Central

Palmieri-Smith, RM; Lepley, LK

2016-01-01

Background Quadriceps strength deficits are observed clinically following anterior cruciate injury and reconstruction and are often not overcome despite rehabilitation. Given that quadriceps strength may be important for achieving symmetrical joint biomechanics and promoting long-term joint health, determining the magnitude of strength deficits that lead to altered mechanics is critical. Purpose To determine if the magnitude of quadriceps strength asymmetry alters knee and hip biomechanical symmetry, as well as functional performance and self-reported function. Study Design Cross-Sectional study. Methods Seventy-three patients were tested at the time they were cleared for return to activity following ACL reconstruction. Quadriceps strength and activation, scores on the International Knee Documentation Committee form, the hop for distance test, and sagittal plane lower extremity biomechanics were recorded while patients completed a single-legged hop. Results Patients with high and moderate quadriceps strength symmetry had larger central activation ratios as well as greater limb symmetry indices on the hop for distance compared to patients with low quadriceps strength symmetry (P<0.05). Similarly, knee flexion angle and external moment symmetry was higher in the patients with high and moderate quadriceps symmetry compared to those with low symmetry (P<0.05). Quadriceps strength was found to be associated with sagittal plane knee angle and moment symmetry (P<0.05). Conclusion Patients with low quadriceps strength displayed greater movement asymmetries at the knee in the sagittal plane. Quadriceps strength was related to movement asymmetries and functional performance. Rehabilitation following ACL reconstruction needs to focus on maximizing quadriceps strength, which likely will lead to more symmetrical knee biomechanics. PMID:25883169

Quadriceps Strength Asymmetry After Anterior Cruciate Ligament Reconstruction Alters Knee Joint Biomechanics and Functional Performance at Time of Return to Activity.

PubMed

Palmieri-Smith, Riann M; Lepley, Lindsey K

2015-07-01

Quadriceps strength deficits are observed clinically after anterior cruciate ligament (ACL) injury and reconstruction and are often not overcome despite rehabilitation. Given that quadriceps strength may be important for achieving symmetrical joint biomechanics and promoting long-term joint health, determining the magnitude of strength deficits that lead to altered mechanics is critical. To determine if the magnitude of quadriceps strength asymmetry alters knee and hip biomechanical symmetry as well as functional performance and self-reported function. Cross-sectional study; Level of evidence, 3. A total of 73 patients were tested at the time they were cleared for return to activity after ACL reconstruction. Quadriceps strength and activation, scores on the International Knee Documentation Committee form, the hop for distance test, and sagittal plane lower extremity biomechanics were recorded while patients completed a single-legged hop. Patients with high and moderate quadriceps strength symmetry had larger central activation ratios as well as greater limb symmetry indices on the hop for distance compared with patients with low quadriceps strength symmetry (P < .05). Similarly, knee flexion angle and external moment symmetry were higher in the patients with high and moderate quadriceps symmetry compared with those with low symmetry (P < .05). Quadriceps strength was found to be associated with sagittal plane knee angle and moment symmetry (P < .05). Patients with low quadriceps strength displayed greater movement asymmetries at the knee in the sagittal plane. Quadriceps strength was related to movement asymmetries and functional performance. Rehabilitation after ACL reconstruction needs to focus on maximizing quadriceps strength, which likely will lead to more symmetrical knee biomechanics. © 2015 The Author(s).

Biofeedback to Promote Movement Symmetry After Total Knee Arthroplasty: A Feasibility Study

PubMed Central

ZENI, JOSEPH; ABUJABER, SUMAYAH; FLOWERS, PORTIA; POZZI, FEDERICO; SNYDER-MACKLER, LYNN

2014-01-01

STUDY DESIGN Prospective analysis of a longitudinal cohort with an embedded comparison group at a single time point. OBJECTIVES To determine the feasibility and effectiveness of an outpatient rehabilitation protocol that includes movement symmetry biofeedback on functional and biomechanical outcomes after total knee arthroplasty (TKA). BACKGROUND TKA reduces pain and improves functional ability, but many patients experience strength deficits and movement abnormalities in the operated limb, despite outpatient rehabilitation. These asymmetries increase load on the nonoperated limb, and greater asymmetry is related to worse functional outcomes. METHODS Biomechanical and functional metrics were assessed 2 to 3 weeks prior to TKA, at discharge from outpatient physical therapy, and 6 months after TKA in 11 patients (9 men, 2 women; mean ± SD age, 61.4 ± 5.8 years; body mass index, 33.1 ± 5.4 kg/m2) who received 6 to 8 weeks of outpatient physical therapy that included specialized symmetry training. Six-month outcomes were compared to a control group, matched by age, body mass index, and sex (9 men, 2 women; mean ± SD age, 61.8 ± 5 years; body mass index, 34.3 ± 5.1 kg/m2), that did not receive specialized symmetry retraining. RESULTS Of the 11 patients who received added symmetry training, 9 demonstrated clinically meaningful improvements that exceeded the minimal detectable change for all performance-based functional tests at 6 months post-TKA compared to pre-TKA. Six months after TKA, when walking, patients who underwent symmetry retraining had greater knee extension during midstance and had mean sagittal knee moments that were more symmetrical, biphasic, and more representative of normal knee kinetics compared to patients who did not undergo symmetry training. No patients experienced adverse events as the result of the protocol. CONCLUSION Adding symmetry retraining to postoperative protocols is clinically viable, safe, and may have additional benefits compared to rehabilitation protocols that focus on range of motion, strength, and return to independence. PMID:23892267

Combining symmetry collective states with coupled-cluster theory: Lessons from the Agassi model Hamiltonian

NASA Astrophysics Data System (ADS)

Hermes, Matthew R.; Dukelsky, Jorge; Scuseria, Gustavo E.

2017-06-01

The failures of single-reference coupled-cluster theory for strongly correlated many-body systems is flagged at the mean-field level by the spontaneous breaking of one or more physical symmetries of the Hamiltonian. Restoring the symmetry of the mean-field determinant by projection reveals that coupled-cluster theory fails because it factorizes high-order excitation amplitudes incorrectly. However, symmetry-projected mean-field wave functions do not account sufficiently for dynamic (or weak) correlation. Here we pursue a merger of symmetry projection and coupled-cluster theory, following previous work along these lines that utilized the simple Lipkin model system as a test bed [J. Chem. Phys. 146, 054110 (2017), 10.1063/1.4974989]. We generalize the concept of a symmetry-projected mean-field wave function to the concept of a symmetry projected state, in which the factorization of high-order excitation amplitudes in terms of low-order ones is guided by symmetry projection and is not exponential, and combine them with coupled-cluster theory in order to model the ground state of the Agassi Hamiltonian. This model has two separate channels of correlation and two separate physical symmetries which are broken under strong correlation. We show how the combination of symmetry collective states and coupled-cluster theory is effective in obtaining correlation energies and order parameters of the Agassi model throughout its phase diagram.

The minimal number of parameters in triclinic crystal-field potentials

NASA Astrophysics Data System (ADS)

Mulak, J.

2003-09-01

The optimal parametrization schemes of the crystal-field (CF) potential in fitting procedures are those based on the smallest numbers of parameters. The surplus parametrizations usually lead to artificial and non-physical solutions. Therefore, the symmetry adapted reference systems are commonly used. Instead of them, however, the coordinate systems with the z-axis directed along the principal axes of the CF multipoles (2 k-poles) can be applied successfully, particularly for triclinic CF potentials. Due to the irreducibility of the D(k) representations such a choice can reduce the number of the k-order parameters by 2 k: from 2 k+1 (in the most general case) to only 1 (the axial one). Unfortunately, in general, the numbers of other order CF parameters stay then unrestricted. In this way, the number of parameters for the k-even triclinic CF potentials can be reduced by 4, 8 or 12, for k=2,4 or 6, respectively. Hence, the parametrization schemes based on maximum 14 parameters can be in use solely. For higher point symmetries this number is usually greater than that for the symmetry adapted systems. Nonetheless, many instructive correlations between the multipole contributions to the CF interaction are attainable in this way.

Noncovalent Interactions of DNA Bases with Naphthalene and Graphene.

PubMed

Cho, Yeonchoo; Min, Seung Kyu; Yun, Jeonghun; Kim, Woo Youn; Tkatchenko, Alexandre; Kim, Kwang S

2013-04-09

The complexes of a DNA base bound to graphitic systems are studied. Considering naphthalene as the simplest graphitic system, DNA base-naphthalene complexes are scrutinized at high levels of ab initio theory including coupled cluster theory with singles, doubles, and perturbative triples excitations [CCSD(T)] at the complete basis set (CBS) limit. The stacked configurations are the most stable, where the CCSD(T)/CBS binding energies of guanine, adenine, thymine, and cytosine are 9.31, 8.48, 8.53, 7.30 kcal/mol, respectively. The energy components are investigated using symmetry-adapted perturbation theory based on density functional theory including the dispersion energy. We compared the CCSD(T)/CBS results with several density functional methods applicable to periodic systems. Considering accuracy and availability, the optB86b nonlocal functional and the Tkatchenko-Scheffler functional are used to study the binding energies of nucleobases on graphene. The predicted values are 18-24 kcal/mol, though many-body effects on screening and energy need to be further considered.

How does symmetry impact the flexibility of proteins?

PubMed

Schulze, Bernd; Sljoka, Adnan; Whiteley, Walter

2014-02-13

It is well known that (i) the flexibility and rigidity of proteins are central to their function, (ii) a number of oligomers with several copies of individual protein chains assemble with symmetry in the native state and (iii) added symmetry sometimes leads to added flexibility in structures. We observe that the most common symmetry classes of protein oligomers are also the symmetry classes that lead to increased flexibility in certain three-dimensional structures-and investigate the possible significance of this coincidence. This builds on the well-developed theory of generic rigidity of body-bar frameworks, which permits an analysis of the rigidity and flexibility of molecular structures such as proteins via fast combinatorial algorithms. In particular, we outline some very simple counting rules and possible algorithmic extensions that allow us to predict continuous symmetry-preserving motions in body-bar frameworks that possess non-trivial point-group symmetry. For simplicity, we focus on dimers, which typically assemble with twofold rotational axes, and often have allosteric function that requires motions to link distant sites on the two protein chains.

How does symmetry impact the flexibility of proteins?

PubMed Central

Schulze, Bernd; Sljoka, Adnan; Whiteley, Walter

2014-01-01

It is well known that (i) the flexibility and rigidity of proteins are central to their function, (ii) a number of oligomers with several copies of individual protein chains assemble with symmetry in the native state and (iii) added symmetry sometimes leads to added flexibility in structures. We observe that the most common symmetry classes of protein oligomers are also the symmetry classes that lead to increased flexibility in certain three-dimensional structures—and investigate the possible significance of this coincidence. This builds on the well-developed theory of generic rigidity of body–bar frameworks, which permits an analysis of the rigidity and flexibility of molecular structures such as proteins via fast combinatorial algorithms. In particular, we outline some very simple counting rules and possible algorithmic extensions that allow us to predict continuous symmetry-preserving motions in body–bar frameworks that possess non-trivial point-group symmetry. For simplicity, we focus on dimers, which typically assemble with twofold rotational axes, and often have allosteric function that requires motions to link distant sites on the two protein chains. PMID:24379431

Symmetry reduction and exact solutions of two higher-dimensional nonlinear evolution equations.

PubMed

Gu, Yongyi; Qi, Jianming

2017-01-01

In this paper, symmetries and symmetry reduction of two higher-dimensional nonlinear evolution equations (NLEEs) are obtained by Lie group method. These NLEEs play an important role in nonlinear sciences. We derive exact solutions to these NLEEs via the [Formula: see text]-expansion method and complex method. Five types of explicit function solutions are constructed, which are rational, exponential, trigonometric, hyperbolic and elliptic function solutions of the variables in the considered equations.

Mixed-Valence Molecular Unit for Quantum Cellular Automata: Beyond the Born-Oppenheimer Paradigm through the Symmetry-Assisted Vibronic Approach.

PubMed

Clemente-Juan, Juan Modesto; Palii, Andrew; Coronado, Eugenio; Tsukerblat, Boris

2016-08-09

In this article, we focus on the electron-vibrational problem of the tetrameric mixed-valence (MV) complexes proposed for implementation as four-dot molecular quantum cellular automata (mQCA).1 Although the adiabatic approximation explored in ref 2 is an appropriate tool for the qualitative analysis of the basic characteristics of mQCA, like vibronic trapping of the electrons encoding binary information and cell-cell response, it loses its accuracy providing moderate vibronic coupling and fails in the description of the discrete pattern of the vibronic levels. Therefore, a precise solution of the quantum-mechanical vibronic problem is of primary importance for the evaluation of the shapes of the electron transfer optical absorption bands and quantitative analysis of the main parameters of tetrameric quantum cells. Here, we go beyond the Born-Oppenheimer paradigm and present a solution of the quantum-mechanical pseudo Jahn-Teller (JT) vibronic problem in bielectronic MV species (exemplified by the tetra-ruthenium complexes) based on the recently developed symmetry-assisted approach.3,4 The mathematical approach to the vibronic eigenproblem takes into consideration the point symmetry basis, and therefore, the total matrix of the JT Hamiltonian is blocked to the maximum extent. The submatrices correspond to the irreducible representations (irreps) of the point group. With this tool, we also extend the theory of the mQCA cell beyond the limit of prevailing Coulomb repulsion in the electronic pair (adopted in ref 2), and therefore, the general pseudo-JT problems for spin-singlet ((1)B1g, 2(1)A1g, (1)B2g, (1)Eu) ⊗ (b1g + eu) and spin-triplet states ((3)A2g, (3)B1g, 2(3)Eu) ⊗ (b1g + eu) in a square-planar bielectronic system are solved. The obtained symmetry-adapted electron-vibrational functions are employed for the calculation of the profiles (shape functions) of the charge transfer absorption bands in the tetrameric MV complexes and for the discussion of the magnetic properties.

Plantar tactile perturbations enhance transfer of split-belt locomotor adaptation

PubMed Central

Mukherjee, Mukul; Eikema, Diderik Jan A.; Chien, Jung Hung; Myers, Sara A.; Scott-Pandorf, Melissa; Bloomberg, Jacob J.; Stergiou, Nicholas

2015-01-01

Patterns of human locomotion are highly adaptive and flexible, and depend on the environmental context. Locomotor adaptation requires the use of multisensory information to perceive altered environmental dynamics and generate an appropriate movement pattern. In this study, we investigated the use of multisensory information during locomotor learning. Proprioceptive perturbations were induced by vibrating tactors, placed bilaterally over the plantar surfaces. Under these altered sensory conditions, participants were asked to perform a split-belt locomotor task representative of motor learning. Twenty healthy young participants were separated into two groups: no-tactors (NT) and tactors (TC). All participants performed an overground walking trial, followed by treadmill walking including 18 minutes of split-belt adaptation and an overground trial to determine transfer effects. Interlimb coordination was quantified by symmetry indices and analyzed using mixed repeated measures ANOVAs. Both groups adapted to the locomotor task, indicated by significant reductions in gait symmetry during the split-belt task. No significant group differences in spatiotemporal and kinetic parameters were observed on the treadmill. However, significant groups differences were observed overground. Step and swing time asymmetries learned on the split belt treadmill, were retained and decayed more slowly overground in the TC group whereas in NT, asymmetries were rapidly lost. These results suggest that tactile stimulation contributed to increased lower limb proprioceptive gain. High proprioceptive gain allows for more persistent overground after-effects, at the cost of reduced adaptability. Such persistence may be utilized in populations displaying pathologic asymmetric gait by retraining a more symmetric pattern. PMID:26169104

Plantar tactile perturbations enhance transfer of split-belt locomotor adaptation.

PubMed

Mukherjee, Mukul; Eikema, Diderik Jan A; Chien, Jung Hung; Myers, Sara A; Scott-Pandorf, Melissa; Bloomberg, Jacob J; Stergiou, Nicholas

2015-10-01

Patterns of human locomotion are highly adaptive and flexible and depend on the environmental context. Locomotor adaptation requires the use of multisensory information to perceive altered environmental dynamics and generate an appropriate movement pattern. In this study, we investigated the use of multisensory information during locomotor learning. Proprioceptive perturbations were induced by vibrating tactors, placed bilaterally over the plantar surfaces. Under these altered sensory conditions, participants were asked to perform a split-belt locomotor task representative of motor learning. Twenty healthy young participants were separated into two groups: no-tactors (NT) and tactors (TC). All participants performed an overground walking trial, followed by treadmill walking including 18 min of split-belt adaptation and an overground trial to determine transfer effects. Interlimb coordination was quantified by symmetry indices and analyzed using mixed repeated-measures ANOVAs. Both groups adapted to the locomotor task, indicated by significant reductions in gait symmetry during the split-belt task. No significant group differences in spatiotemporal and kinetic parameters were observed on the treadmill. However, significant group differences were observed overground. Step and swing time asymmetries learned on the split-belt treadmill were retained and decayed more slowly overground in the TC group whereas in NT, asymmetries were rapidly lost. These results suggest that tactile stimulation contributed to increased lower limb proprioceptive gain. High proprioceptive gain allows for more persistent overground after effects, at the cost of reduced adaptability. Such persistence may be utilized in populations displaying pathologic asymmetric gait by retraining a more symmetric pattern.

Locomotor Adaptation to an Asymmetric Force on the Human Pelvis Directed Along the Right Leg.

PubMed

Vashista, Vineet; Martelli, Dario; Agrawal, Sunil

2015-09-11

In this work, we study locomotor adaptation in healthy adults when an asymmetric force vector is applied to the pelvis directed along the right leg. A cable-driven Active Tethered Pelvic Assist Device (A-TPAD) is used to apply an external force on the pelvis, specific to a subject's gait pattern. The force vector is intended to provide external weight bearing during walking and modify the durations of limb supports. The motivation is to use this paradigm to improve weight bearing and stance phase symmetry in individuals with hemiparesis. An experiment with nine healthy subjects was conducted. The results show significant changes in the gait kinematics and kinetics while the healthy subjects developed temporal and spatial asymmetry in gait pattern in response to the applied force vector. This was followed by aftereffects once the applied force vector was removed. The adaptation to the applied force resulted in asymmetry in stance phase timing and lower limb muscle activity. We believe this paradigm, when extended to individuals with hemiparesis, can show improvements in weight bearing capability with positive effects on gait symmetry and walking speed.

Nonlinear optical susceptibility described with a spherical formalism applied to coherent anti-Stokes Raman scattering

NASA Astrophysics Data System (ADS)

Cleff, Carsten; Rigneault, Hervé; Brasselet, Sophie; Duboisset, Julien

2017-07-01

We describe coherent Raman scattering in a complete spherical formalism allowing a better understanding of the coherent Raman process with respect to its symmetry properties, which is especially helpful in polarized coherent Raman microscopy. We describe how to build the coherent Raman tensor from spontaneous Raman tensor for crystalline and disordered media. We introduce a distribution function for molecular bonds and show how this distribution function results in a new macroscopic symmetry which can be very different from the symmetry of vibrational modes. Finally, we explicitly show polarization configurations for coherent anti-Stokes Raman scattering to probe specific vibration symmetries in crystalline samples and lipid layers.

Computation of molecular vibrational frequencies using anomalous harmoniclike potentials.

PubMed

Li, Xiangzhu; Paldus, Josef

2009-07-28

The instabilities of Hartree-Fock (HF) solutions at or near the equilibrium geometry of symmetric molecular species imply the existence of broken-symmetry solutions having a lower energy than the corresponding symmetry-adapted ones. Moreover, the distortion of the nuclear framework along the normal modes that are implied by such broken-symmetry solutions results in an anomalous or even singular behavior in the corresponding cuts of the potential energy surface (PES). Using such HF solutions as a reference, these anomalies propagate to a post-HF level and make it impossible to determine reliable harmonic or fundamental vibrational frequencies for such modes by relying on either numerical or analytical differentiation of the PES, requiring instead a numerical integration of the Schrodinger equation for the nuclear motion. This, in turn, requires a detailed knowledge on the PES in a wide range of geometries, necessitating a computation of the potential energy function in a large number of points. We present an alternative approach to this problem, referred to as the integral averaging method (IAM), which facilitates this task by significantly reducing the number of geometries for which one has to compute the potential energy while yielding results of practically the same accuracy as the solution of the Schrodinger equation. The IAM is applied to several ABA-type triatomics and to the allyl radical, whose asymmetric stretching mode potential suffers from an anomalous behavior due to the spin-preserving instabilities in restricted open-shell HF solutions.

Self-perceived attractiveness influences human female preferences for sexual dimorphism and symmetry in male faces.

PubMed Central

Little, A C; Burt, D M; Penton-Voak, I S; Perrett, D I

2001-01-01

Exaggerated sexual dimorphism and symmetry in human faces have both been linked to potential 'good-gene' benefits and have also been found to influence the attractiveness of male faces. The current study explores how female self-rated attractiveness influences male face preference in females using faces manipulated with computer graphics. The study demonstrates that there is a relatively increased preference for masculinity and an increased preference for symmetry for women who regard themselves as attractive. This finding may reflect a condition-dependent mating strategy analogous to behaviours found in other species. The absence of a preference for proposed markers of good genes may be adaptive in women of low mate value to avoid the costs of decreased parental investment from the owners of such characteristics. PMID:12123296

Efficacy of the SU(3) scheme for ab initio large-scale calculations beyond the lightest nuclei

DOE PAGES

Dytrych, T.; Maris, P.; Launey, K. D.; ...

2016-06-22

We report on the computational characteristics of ab initio nuclear structure calculations in a symmetry-adapted no-core shell model (SA-NCSM) framework. We examine the computational complexity of the current implementation of the SA-NCSM approach, dubbed LSU3shell, by analyzing ab initio results for 6Li and 12C in large harmonic oscillator model spaces and SU3-selected subspaces. We demonstrate LSU3shell’s strong-scaling properties achieved with highly-parallel methods for computing the many-body matrix elements. Results compare favorably with complete model space calculations and significant memory savings are achieved in physically important applications. In particular, a well-chosen symmetry-adapted basis affords memory savings in calculations of states withmore » a fixed total angular momentum in large model spaces while exactly preserving translational invariance.« less

Electronic excitation of molecules in solution calculated using the symmetry-adapted cluster–configuration interaction method in the polarizable continuum model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fukuda, Ryoichi, E-mail: fukuda@ims.ac.jp; Ehara, Masahiro; Elements Strategy Initiative for Catalysts and Batteries

2015-12-31

The effects from solvent environment are specific to the electronic states; therefore, a computational scheme for solvent effects consistent with the electronic states is necessary to discuss electronic excitation of molecules in solution. The PCM (polarizable continuum model) SAC (symmetry-adapted cluster) and SAC-CI (configuration interaction) methods are developed for such purposes. The PCM SAC-CI adopts the state-specific (SS) solvation scheme where solvent effects are self-consistently considered for every ground and excited states. For efficient computations of many excited states, we develop a perturbative approximation for the PCM SAC-CI method, which is called corrected linear response (cLR) scheme. Our test calculationsmore » show that the cLR PCM SAC-CI is a very good approximation of the SS PCM SAC-CI method for polar and nonpolar solvents.« less

Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pastorczak, Ewa; Prlj, Antonio; Corminboeuf, Clémence, E-mail: clemence.corminboeuf@epfl.ch

2015-12-14

We introduce an intramolecular energy decomposition scheme for analyzing non-covalent interactions within molecules in the spirit of symmetry-adapted perturbation theory (SAPT). The proposed intra-SAPT approach is based upon the Chemical Hamiltonian of Mayer [Int. J. Quantum Chem. 23(2), 341–363 (1983)] and the recently introduced zeroth-order wavefunction [J. F. Gonthier and C. Corminboeuf, J. Chem. Phys. 140(15), 154107 (2014)]. The scheme decomposes the interaction energy between weakly bound fragments located within the same molecule into physically meaningful components, i.e., electrostatic-exchange, induction, and dispersion. Here, we discuss the key steps of the approach and demonstrate that a single-determinant wavefunction can already delivermore » a detailed and insightful description of a wide range of intramolecular non-covalent phenomena such as hydrogen bonds, dihydrogen contacts, and π − π stacking interactions. Intra-SAPT is also used to shed the light on competing intra- and intermolecular interactions.« less

Efficacy of the SU(3) scheme for ab initio large-scale calculations beyond the lightest nuclei

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dytrych, T.; Maris, Pieter; Launey, K. D.

2016-06-09

We report on the computational characteristics of ab initio nuclear structure calculations in a symmetry-adapted no-core shell model (SA-NCSM) framework. We examine the computational complexity of the current implementation of the SA-NCSM approach, dubbed LSU3shell, by analyzing ab initio results for 6Li and 12C in large harmonic oscillator model spaces and SU(3)-selected subspaces. We demonstrate LSU3shell's strong-scaling properties achieved with highly-parallel methods for computing the many-body matrix elements. Results compare favorably with complete model space calculations and signi cant memory savings are achieved in physically important applications. In particular, a well-chosen symmetry-adapted basis a ords memory savings in calculations ofmore » states with a fixed total angular momentum in large model spaces while exactly preserving translational invariance.« less

Correlational signatures of time-reversal symmetry breaking in two-dimensional flow

NASA Astrophysics Data System (ADS)

Hogg, Charlie; Ouellette, Nicholas

2015-11-01

Classical turbulence theories posit that broken spatial symmetries should be (statistically) restored at small scales. But since turbulent flows are inherently dissipative, time reversal symmetry is expected to remain broken throughout the cascade. However, the precise dynamical signature of this broken symmetry is not well understood. Recent work has shed new light on this fundamental question by considering the Lagrangian structure functions of power. Here, we take a somewhat different approach by studying the Lagrangian correlation functions of velocity and acceleration. We measured these correlations using particle tracking velocimetry in a quasi-two-dimensional electromagnetically driven flow that displayed net inverse energy transfer. We show that the correlation functions of the velocity and acceleration magnitudes are not symmetric in time, and that the degree of asymmetry can be related to the flux of energy between scales, suggesting that the asymmetry has a dynamical origin.

Control of DNA-Functionalized Nanoparticle Assembly

NASA Astrophysics Data System (ADS)

Olvera de La Cruz, Monica

Directed crystallization of a large variety of nanoparticles, including proteins, via DNA hybridization kinetics has led to unique materials with a broad range of crystal symmetries. The nanoparticles are functionalized with DNA chains that link neighboring functionalized units. The shape of the nanoparticle, the DNA length, the sequence of the hybridizing DNA linker and the grafting density determine the crystal symmetries and lattice spacing. By carefully selecting these parameters one can, in principle, achieve all the symmetries found for both atomic and colloidal crystals of asymmetric shapes as well as new symmetries, and drive transitions between them. A scale-accurate coarse-grained model with explicit DNA chains provides the design parameters, including degree of hybridization, to achieve specific crystal structures. The model also provides surface energy values to determine the shape of defect-free single crystals with macroscopic anisotropic properties, as well as the parameters to develop colloidal models that reproduce both the shape of single crystals and their growth kinetics.

Symmetry for the duration of entropy-consuming intervals.

PubMed

García-García, Reinaldo; Domínguez, Daniel

2014-05-01

We introduce the violation fraction υ as the cumulative fraction of time that a mesoscopic system spends consuming entropy at a single trajectory in phase space. We show that the fluctuations of this quantity are described in terms of a symmetry relation reminiscent of fluctuation theorems, which involve a function Φ, which can be interpreted as an entropy associated with the fluctuations of the violation fraction. The function Φ, when evaluated for arbitrary stochastic realizations of the violation fraction, is odd upon the symmetry transformations that are relevant for the associated stochastic entropy production. This fact leads to a detailed fluctuation theorem for the probability density function of Φ. We study the steady-state limit of this symmetry in the paradigmatic case of a colloidal particle dragged by optical tweezers through an aqueous solution. Finally, we briefly discuss possible applications of our results for the estimation of free-energy differences from single-molecule experiments.

Trial wave functions for ring-trapped ions and neutral atoms: Microscopic description of the quantum space-time crystal

NASA Astrophysics Data System (ADS)

Yannouleas, Constantine; Landman, Uzi

2017-10-01

A constructive theoretical platform for the description of quantum space-time crystals uncovers for N interacting and ring-confined rotating particles the existence of low-lying states with proper space-time crystal behavior. The construction of the corresponding many-body trial wave functions proceeds first via symmetry breaking at the mean-field level followed by symmetry restoration using projection techniques. The ensuing correlated many-body wave functions are stationary states and preserve the rotational symmetries, and at the same time they reflect the point-group symmetries of the mean-field crystals. This behavior results in the emergence of sequences of select magic angular momenta Lm. For angular-momenta away from the magic values, the trial functions vanish. Symmetry breaking beyond the mean-field level can be induced by superpositions of such good-Lm many-body stationary states. We show that superposing a pair of adjacent magic angular momenta states leads to formation of special broken-symmetry states exhibiting quantum space-time-crystal behavior. In particular, the corresponding particle densities rotate around the ring, showing undamped and nondispersed periodic crystalline evolution in both space and time. The experimental synthesis of such quantum space-time-crystal wave packets is predicted to be favored in the vicinity of ground-state energy crossings of the Aharonov-Bohm-type spectra accessed via an externally applied, natural or synthetic, magnetic field. These results are illustrated here for Coulomb-repelling fermionic ions and for a lump of contact-interaction attracting bosons.

Terahertz emission from the intrinsic Josephson junctions of high-symmetry thermally-managed Bi2Sr2CaCu2O8+δ microstrip antennas

NASA Astrophysics Data System (ADS)

Klemm, Richard A.; Davis, Andrew E.; Wang, Qing X.; Yamamoto, Takashi; Cerkoney, Daniel P.; Reid, Candy; Koopman, Maximiliaan L.; Minami, Hidetoshi; Kashiwagi, Takanari; Rain, Joseph R.; Doty, Constance M.; Sedlack, Michael A.; Morales, Manuel A.; Watanabe, Chiharu; Tsujimoto, Manabu; Delfanazari, Kaveh; Kadowaki, Kazuo

2017-12-01

We show for high-symmetry disk, square, or equilateral triangular thin microstrip antennas of any composition respectively obeying C ∞v , C 4v , and C 3v point group symmetries, that the transverse magnetic electromagnetic cavity mode wave functions are restricted in form to those that are one-dimensional representations of those point groups. Plots of the common nodal points of the ten lowest-energy non-radiating two-dimensional representations of each of these three symmetries are presented. For comparison with symmetry-broken disk intrinsic Josephson junction microstrip antennas constructed from the highly anisotropic layered superconductor Bi2Sr2CaCu2O8+δ (BSCCO), we present plots of the ten lowest frequency orthonormal wave functions and of their emission power angular distributions. These results are compared with previous results for square and equilateral triangular thin microstrip antennas.

Geometric description of a discrete power function associated with the sixth Painlevé equation.

PubMed

Joshi, Nalini; Kajiwara, Kenji; Masuda, Tetsu; Nakazono, Nobutaka; Shi, Yang

2017-11-01

In this paper, we consider the discrete power function associated with the sixth Painlevé equation. This function is a special solution of the so-called cross-ratio equation with a similarity constraint. We show in this paper that this system is embedded in a cubic lattice with [Formula: see text] symmetry. By constructing the action of [Formula: see text] as a subgroup of [Formula: see text], i.e. the symmetry group of P VI , we show how to relate [Formula: see text] to the symmetry group of the lattice. Moreover, by using translations in [Formula: see text], we explain the odd-even structure appearing in previously known explicit formulae in terms of the τ function.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gniewek, Piotr, E-mail: pgniewek@tiger.chem.uw.edu.pl; Jeziorski, Bogumił, E-mail: jeziorsk@chem.uw.edu.pl

The exchange splitting J of the interaction energy of the hydrogen atom with a proton is calculated using the conventional surface-integral formula J{sub surf}[Φ], the volume-integral formula of the symmetry-adapted perturbation theory J{sub SAPT}[Φ], and a variational volume-integral formula J{sub var}[Φ]. The calculations are based on the multipole expansion of the wave function Φ, which is divergent for any internuclear distance R. Nevertheless, the resulting approximations to the leading coefficient j{sub 0} in the large-R asymptotic series J(R) = 2e{sup −R−1}R(j{sub 0} + j{sub 1}R{sup −1} + j{sub 2}R{sup −2} + ⋯) converge with the rate corresponding to the convergencemore » radii equal to 4, 2, and 1 when the J{sub var}[Φ], J{sub surf}[Φ], and J{sub SAPT}[Φ] formulas are used, respectively. Additionally, we observe that also the higher j{sub k} coefficients are predicted correctly when the multipole expansion is used in the J{sub var}[Φ] and J{sub surf}[Φ] formulas. The symmetry adapted perturbation theory formula J{sub SAPT}[Φ] predicts correctly only the first two coefficients, j{sub 0} and j{sub 1}, gives a wrong value of j{sub 2}, and diverges for higher j{sub n}. Since the variational volume-integral formula can be easily generalized to many-electron systems and evaluated with standard basis-set techniques of quantum chemistry, it provides an alternative for the determination of the exchange splitting and the exchange contribution of the interaction potential in general.« less

Short-term prediction of chaotic time series by using RBF network with regression weights.

PubMed

Rojas, I; Gonzalez, J; Cañas, A; Diaz, A F; Rojas, F J; Rodriguez, M

2000-10-01

We propose a framework for constructing and training a radial basis function (RBF) neural network. The structure of the gaussian functions is modified using a pseudo-gaussian function (PG) in which two scaling parameters sigma are introduced, which eliminates the symmetry restriction and provides the neurons in the hidden layer with greater flexibility with respect to function approximation. We propose a modified PG-BF (pseudo-gaussian basis function) network in which the regression weights are used to replace the constant weights in the output layer. For this purpose, a sequential learning algorithm is presented to adapt the structure of the network, in which it is possible to create a new hidden unit and also to detect and remove inactive units. A salient feature of the network systems is that the method used for calculating the overall output is the weighted average of the output associated with each receptive field. The superior performance of the proposed PG-BF system over the standard RBF are illustrated using the problem of short-term prediction of chaotic time series.

Crystal structures and high-temperature phase-transitions in SrNdMRuO{sub 6} (M=Zn,Co,Mg,Ni) new double perovskites studied by symmetry-mode analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Iturbe-Zabalo, E., E-mail: iturbe@ill.fr; Fisika Aplikatua II Saila, Zientzia eta Teknologia Fakultatea, UPV/EHU, P.O. Box 644, 48080 Bilbao; Igartua, J.M.

2013-02-15

Crystal structures of SrNdZnRuO{sub 6}, SrNdCoRuO{sub 6}, SrNdMgRuO{sub 6} and SrNdNiRuO{sub 6} double perovskites have been studied by X-ray, synchrotron radiation and neutron powder diffraction method, at different temperatures, and using the symmetry-mode analysis. All compounds adopt the monoclinic space group P2{sub 1}/n at room-temperature, and contain a completely ordered array of the tilted MO{sub 6} and RuO{sub 6} octahedra, whereas Sr/Nd cations are completely disordered. The analysis of the structures in terms of symmetry-adapted modes of the parent phase allows the identification of the modes responsible for the phase-transition. The high-temperature study (300-1250 K) has shown that the compoundsmore » present a temperature induced structural phase-transition: P2{sub 1}/n{yields}P4{sub 2}/n{yields}Fm3{sup Macron }m. - Graphical abstract: Representation of the dominant distortion modes of the symmetry mode decomposition of the room-temperature (P2{sub 1}/n), intermediate (P4{sub 2}/n) and cubic (Fm-3m) phase SrNdMRuO{sub 6} (M=Zn,Co,Mg,Ni), with respect to the parent phase Fm-3m. The dominant distortion modes are: in the monoclinic phase-GM{sub 4}{sup +} (blue arrow), X{sub 3}{sup +} (green arrow) and X{sub 5}{sup +} acting on A-site cations (red arrow); in the tetragonal phase-GM{sub 4}{sup +} (pink arrow), X{sub 3}{sup +} (light blue arrow) and X{sub 5}{sup +} acting on A-site cations (brown arrow). Highlights: Black-Right-Pointing-Pointer Structural study of four ruthenate double perovskites. Black-Right-Pointing-Pointer Room-temperature structural determination using symmetry-mode procedure. Black-Right-Pointing-Pointer Determination of temperature induced structural phase-transitions. Black-Right-Pointing-Pointer Symmetry adapted-mode analysis.« less

Isolating relativistic effects in large-scale structure

NASA Astrophysics Data System (ADS)

Bonvin, Camille

2014-12-01

We present a fully relativistic calculation of the observed galaxy number counts in the linear regime. We show that besides the density fluctuations and redshift-space distortions, various relativistic effects contribute to observations at large scales. These effects all have the same physical origin: they result from the fact that our coordinate system, namely the galaxy redshift and the incoming photons’ direction, is distorted by inhomogeneities in our Universe. We then discuss the impact of the relativistic effects on the angular power spectrum and on the two-point correlation function in configuration space. We show that the latter is very well adapted to isolate the relativistic effects since it naturally makes use of the symmetries of the different contributions. In particular, we discuss how the Doppler effect and the gravitational redshift distortions can be isolated by looking for a dipole in the cross-correlation function between a bright and a faint population of galaxies.

Ab initio study of the CO-N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum.

PubMed

Cybulski, Hubert; Henriksen, Christian; Dawes, Richard; Wang, Xiao-Gang; Bora, Neha; Avila, Gustavo; Carrington, Tucker; Fernández, Berta

2018-05-09

A new, highly accurate ab initio ground-state intermolecular potential-energy surface (IPES) for the CO-N2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning's aug-cc-pVQZ basis set extended with midbond functions were fitted to an analytical function. The global minimum of the potential is characterized by an almost T-shaped structure and has an energy of -118.2 cm-1. The symmetry-adapted Lanczos algorithm was used to compute rovibrational energies (up to J = 20) on the new IPES. The RMSE with respect to experiment was found to be on the order of 0.038 cm-1 which confirms the very high accuracy of the potential. This level of agreement is among the best reported in the literature for weakly bound systems and considerably improves on those of previously published potentials.

Bootstrapping the O(N) archipelago

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kos, Filip; Poland, David; Simmons-Duffin, David

2015-11-17

We study 3d CFTs with an O(N) global symmetry using the conformal bootstrap for a system of mixed correlators. Specifically, we consider all nonvanishing scalar four-point functions containing the lowest dimension O(N) vector Φ i and the lowest dimension O(N) singlet s, assumed to be the only relevant operators in their symmetry representations. The constraints of crossing symmetry and unitarity for these four-point functions force the scaling dimensions (Δ Φ , Δ s ) to lie inside small islands. Here, we also make rigorous determinations of current two-point functions in the O(2) and O(3) models, with applications to transport inmore » condensed matter systems.« less

Identification, display, and use of symmetry elements in atomic and electronic structure models.

PubMed

Khosrovani, N; Kung, P W; Freeman, C M; Gorman, A M; Kölmel, C M; Levine, S M; Newsam, J M

1999-01-01

Crystallographic symmetry plays an important role in structure determination from diffraction or scattering data, in spectroscopy and in simulations. It is convenient and insightful to integrate the display and use of such symmetry data with data analysis and modeling methods. We outline the integration of a suite of crystallographic algorithms, closely coupled with interactive graphical displays. These include techniques for identifying the unit cell of a solid, for automatically determining space and point group symmetries, for generalized displays of symmetry elements overlaid on structural models, and for construction, editing, and transformation of models subject to symmetry constraints. In addition, electron densities derived from periodic density functional calculations can be symmetrized and displayed with the corresponding symmetry elements. Applications of these various capabilities in crystallographic research are illustrated by topical examples.

Nonlinearity in cytoplasm viscosity can generate an essential symmetry breaking in cellular behaviors.

PubMed

Tachikawa, Masashi; Mochizuki, Atsushi

2015-01-07

The cytoplasms of ameboid cells are nonlinearly viscous. The cell controls this viscosity by modulating the amount, localization and interactions of bio-polymers. Here we investigated how the nonlinearity infers the cellular behaviors and whether nonlinearity-specific behaviors exist. We modeled the developed plasmodium of the slime mold Physarum polycephalum as a network of branching tubes and examined the linear and nonlinear viscous cytoplasm flows in the tubes. We found that the nonlinearity in the cytoplasm׳s viscosity induces a novel type of symmetry breaking in the protoplasmic flow. We also show that symmetry breaking can play an important role in adaptive behaviors, namely, connection of behavioral modes implemented on different time scales and transportation of molecular signals from the front to the rear of the cell during cellular locomotion. Copyright © 2014 Elsevier Ltd. All rights reserved.

Molecular Symmetry Analysis of Low-Energy Torsional and Vibrational States in the S_{0} and S_{1} States of p-XYLENE to Interpret the Rempi Spectrum

NASA Astrophysics Data System (ADS)

Groner, Peter; Gardner, Adrian M.; Tuttle, William Duncan; Wright, Timothy G.

2017-06-01

The electronic transition S_{1} ← S_{0} of p-xylene (pXyl) has been observed by REMPI spectroscopy. Its analysis required a detailed investigation of the molecular symmetry of pXyl whose methyl groups are almost free internal rotors. The molecular symmetry group of pXyl has 72 operators. This group, called [33]D_{2h}, is isomorphic to G_{36}(EM), the double group for ethane and dimethyl acetylene even though it is NOT a double group for pXyl. Loosely speaking, the group symbol, [33]D_{2h}, indicates that is for a molecule with two threefold rotors on a molecular frame with D_{2h} point group symmetry. The transformation properties of the (i) free internal rotor basis functions for the torsional coordinates, (ii) the asymmetric rotor (Wang) basis functions for the Eulerian angles, (iii) nuclear spin functions, (iv) potential function, and (v) transitions dipole moment functions were determined. The forms of the torsional potential in the S_{0} and S_{1} states and the dependence of the first order torsional splittings on the potential coefficients have been obtained. AM Gardner, WD Tuttle, P. Groner, TG Wright, J. Chem. Phys., submitted Dec 2016 P Groner, JR Durig, J. Chem. Phys., 66 (1977) 1856 PR Bunker, P Jensen, Molecular Symmetry and Spectroscopy (1998, NRC Research Press, Ottawa, 2nd ed.)

Facial attractiveness: evolutionary based research.

PubMed

Little, Anthony C; Jones, Benedict C; DeBruine, Lisa M

2011-06-12

Face preferences affect a diverse range of critical social outcomes, from mate choices and decisions about platonic relationships to hiring decisions and decisions about social exchange. Firstly, we review the facial characteristics that influence attractiveness judgements of faces (e.g. symmetry, sexually dimorphic shape cues, averageness, skin colour/texture and cues to personality) and then review several important sources of individual differences in face preferences (e.g. hormone levels and fertility, own attractiveness and personality, visual experience, familiarity and imprinting, social learning). The research relating to these issues highlights flexible, sophisticated systems that support and promote adaptive responses to faces that appear to function to maximize the benefits of both our mate choices and more general decisions about other types of social partners.

Facial attractiveness: evolutionary based research

PubMed Central

Little, Anthony C.; Jones, Benedict C.; DeBruine, Lisa M.

2011-01-01

Face preferences affect a diverse range of critical social outcomes, from mate choices and decisions about platonic relationships to hiring decisions and decisions about social exchange. Firstly, we review the facial characteristics that influence attractiveness judgements of faces (e.g. symmetry, sexually dimorphic shape cues, averageness, skin colour/texture and cues to personality) and then review several important sources of individual differences in face preferences (e.g. hormone levels and fertility, own attractiveness and personality, visual experience, familiarity and imprinting, social learning). The research relating to these issues highlights flexible, sophisticated systems that support and promote adaptive responses to faces that appear to function to maximize the benefits of both our mate choices and more general decisions about other types of social partners. PMID:21536551

Re"CYC"ling molecular regulators in the evolution and development of flower symmetry.

PubMed

Spencer, Victoria; Kim, Minsung

2018-07-01

Flower forms are both highly diverse and multifaceted. As well as varying in colour, size, organ number, and much more, flowers show different types of symmetry. Floral symmetry can be grouped into three main categories: asymmetry, bilateral symmetry and radial symmetry, characterised by zero, one, and multiple planes of symmetry, respectively. This review will first explore floral symmetry from a classical morphological view, then from a modern molecular perspective. The recent molecular work on symmetry in monocots and eudicots will be discussed, followed by an in-depth discussion into the evolution of CYC genes, particularly in the capitulum of the sunflower family (Asteraceae). Whilst recent studies on non-model species are helping to bring new light to this field, more species coverage is required to understand how traits such as bilateral symmetry have evolved so many times, and whether the same molecular regulators were recruited for this function. Copyright © 2017 The Authors. Published by Elsevier Ltd.. All rights reserved.

Consistency condition for inflation from (broken) conformal symmetry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schalm, Koenraad; Aalst, Ted van der; Shiu, Gary, E-mail: kschalm@lorentz.leidenuniv.nl, E-mail: shiu@physics.wisc.edu, E-mail: vdaalst@lorentz.leidenuniv.nl

2013-03-01

We investigate the symmetry constraints on the bispectrum, i.e. the three-point correlation function of primordial density fluctuations, in slow-roll inflation. It follows from the defining property of slow-roll inflation that primordial correlation functions inherit most of their structure from weakly broken de Sitter symmetries. Using holographic techniques borrowed from the AdS/CFT correspondence, the symmetry constraints on the bispectrum can be mapped to a set of stress-tensor Ward identities in a weakly broken 2+1-dimensional Euclidean CFT. We construct the consistency condition from these Ward identities using conformal perturbation theory. This requires a second order Ward identity and the use of themore » evolution equation. Our result also illustrates a subtle difference between conformal perturbation theory and the slow-roll expansion.« less

Wilson polynomials/functions and intertwining operators for the generic quantum superintegrable system on the 2-sphere

NASA Astrophysics Data System (ADS)

Miller, W., Jr.; Li, Q.

2015-04-01

The Wilson and Racah polynomials can be characterized as basis functions for irreducible representations of the quadratic symmetry algebra of the quantum superintegrable system on the 2-sphere, HΨ = EΨ, with generic 3-parameter potential. Clearly, the polynomials are expansion coefficients for one eigenbasis of a symmetry operator L2 of H in terms of an eigenbasis of another symmetry operator L1, but the exact relationship appears not to have been made explicit. We work out the details of the expansion to show, explicitly, how the polynomials arise and how the principal properties of these functions: the measure, 3-term recurrence relation, 2nd order difference equation, duality of these relations, permutation symmetry, intertwining operators and an alternate derivation of Wilson functions - follow from the symmetry of this quantum system. This paper is an exercise to show that quantum mechancal concepts and recurrence relations for Gausian hypergeometrc functions alone suffice to explain these properties; we make no assumptions about the structure of Wilson polynomial/functions, but derive them from quantum principles. There is active interest in the relation between multivariable Wilson polynomials and the quantum superintegrable system on the n-sphere with generic potential, and these results should aid in the generalization. Contracting function space realizations of irreducible representations of this quadratic algebra to the other superintegrable systems one can obtain the full Askey scheme of orthogonal hypergeometric polynomials. All of these contractions of superintegrable systems with potential are uniquely induced by Wigner Lie algebra contractions of so(3, C) and e(2,C). All of the polynomials produced are interpretable as quantum expansion coefficients. It is important to extend this process to higher dimensions.

Hawking radiation by Kerr black holes and conformal symmetry.

PubMed

Agullo, Ivan; Navarro-Salas, José; Olmo, Gonzalo J; Parker, Leonard

2010-11-19

The exponential blueshift associated with the event horizon of a black hole makes conformal symmetry play a fundamental role in accounting for its thermal properties. Using a derivation based on two-point functions, we show that the full spectrum of thermal radiation of scalar particles by Kerr black holes can be explicitly derived on the basis of a conformal symmetry arising in the wave equation near the horizon. The simplicity of our approach emphasizes the depth of the connection between conformal symmetry and black hole radiance.

Emergent Phenomena at Oxide Interfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hwang, H.Y.

2012-02-16

Transition metal oxides (TMOs) are an ideal arena for the study of electronic correlations because the s-electrons of the transition metal ions are removed and transferred to oxygen ions, and hence the strongly correlated d-electrons determine their physical properties such as electrical transport, magnetism, optical response, thermal conductivity, and superconductivity. These electron correlations prohibit the double occupancy of metal sites and induce a local entanglement of charge, spin, and orbital degrees of freedom. This gives rise to a variety of phenomena, e.g., Mott insulators, various charge/spin/orbital orderings, metal-insulator transitions, multiferroics, and superconductivity. In recent years, there has been a burstmore » of activity to manipulate these phenomena, as well as create new ones, using oxide heterostructures. Most fundamental to understanding the physical properties of TMOs is the concept of symmetry of the order parameter. As Landau recognized, the essence of phase transitions is the change of the symmetry. For example, ferromagnetic ordering breaks the rotational symmetry in spin space, i.e., the ordered phase has lower symmetry than the Hamiltonian of the system. There are three most important symmetries to be considered here. (i) Spatial inversion (I), defined as r {yields} -r. In the case of an insulator, breaking this symmetry can lead to spontaneous electric polarization, i.e. ferroelectricity, or pyroelectricity once the point group belongs to polar group symmetry. (ii) Time-reversal symmetry (T) defined as t {yields} -t. In quantum mechanics, the time-evolution of the wave-function {Psi} is given by the phase factor e{sup -iEt/{h_bar}} with E being the energy, and hence time-reversal basically corresponds to taking the complex conjugate of the wave-function. Also the spin, which is induced by the 'spinning' of the particle, is reversed by time-reversal. Broken T-symmetry is most naturally associated with magnetism, since the spin operator changes sign with T-operation. (iii) Gauge symmetry (G), which is associated with a change in the phase of the wave-function as {Psi} {yields} e{sup i{theta}}{Psi}. Gauge symmetry is connected to the law of charge conservation, and broken G-symmetry corresponds to superconductivity/superfluidity. To summarize, the interplay among these electronic degrees of freedom produces various forms of symmetry breaking patterns of I, T, and G, leading to novel emergent phenomena, which can appear only by the collective behavior of electrons and cannot be expected from individual electrons. Figure 1 shows this schematically by means of several representative phenomena. From this viewpoint, the interfaces of TMOs offer a unique and important laboratory because I is already broken by the structure itself, and the detailed form of broken I-symmetry can often be designed. Also, two-dimensionality usually enhances the effects of electron correlations by reducing their kinetic energy. These two features of oxide interfaces produce many novel effects and functions that cannot be attained in bulk form. Given that the electromagnetic responses are a major source of the physical properties of solids, and new gauge structures often appear in correlated electronic systems, we put 'emergent electromagnetism' at the center of Fig. 1.« less

2D Kac-Moody symmetry of 4D Yang-Mills theory

DOE PAGES

He, Temple; Mitra, Prahar; Strominger, Andrew

2016-10-25

Scattering amplitudes of any four-dimensional theory with nonabelian gauge group G may be recast as two-dimensional correlation functions on the asymptotic twosphere at null in nity. The soft gluon theorem is shown, for massless theories at the semiclassical level, to be the Ward identity of a holomorphic two-dimensional G-Kac-Moody symmetry acting on these correlation functions. Holomorphic Kac-Moody current insertions are positive helicity soft gluon insertions. Furthermore, the Kac-Moody transformations are a CPT invariant subgroup of gauge transformations which act nontrivially at null in nity and comprise the four-dimensional asymptotic symmetry group.

Remote Synchronization Reveals Network Symmetries and Functional Modules

NASA Astrophysics Data System (ADS)

Nicosia, Vincenzo; Valencia, Miguel; Chavez, Mario; Díaz-Guilera, Albert; Latora, Vito

2013-04-01

We study a Kuramoto model in which the oscillators are associated with the nodes of a complex network and the interactions include a phase frustration, thus preventing full synchronization. The system organizes into a regime of remote synchronization where pairs of nodes with the same network symmetry are fully synchronized, despite their distance on the graph. We provide analytical arguments to explain this result, and we show how the frustration parameter affects the distribution of phases. An application to brain networks suggests that anatomical symmetry plays a role in neural synchronization by determining correlated functional modules across distant locations.

Conformal field theories from deformations of theories with Wn symmetry

NASA Astrophysics Data System (ADS)

Babaro, Juan Pablo; Giribet, Gaston; Ranjbar, Arash

2016-10-01

We construct a set of nonrational conformal field theories that consist of deformations of Toda field theory for s l (n ). In addition to preserving conformal invariance, the theories may still exhibit a remnant infinite-dimensional affine symmetry. The case n =3 is used to illustrate this phenomenon, together with further deformations that yield enhanced Kac-Moody symmetry algebras. For generic n we compute N -point correlation functions on the Riemann sphere and show that these can be expressed in terms of s l (n ) Toda field theory ((N -2 )n +2 ) -point correlation functions.

A (2+1)-dimensional Korteweg-de Vries type equation in water waves: Lie symmetry analysis; multiple exp-function method; conservation laws

NASA Astrophysics Data System (ADS)

Adem, Abdullahi Rashid

2016-05-01

We consider a (2+1)-dimensional Korteweg-de Vries type equation which models the shallow-water waves, surface and internal waves. In the analysis, we use the Lie symmetry method and the multiple exp-function method. Furthermore, conservation laws are computed using the multiplier method.

Core localization and {sigma}* delocalization in the O 1s core-excited sulfur dioxide molecule

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lindgren, Andreas; Kivimaeki, Antti; Sorensen, Stacey L.

Electron-ion-ion coincidence measurements of sulfur dioxide at discrete resonances near the O 1s ionization edge are reported. The spectra are analyzed using a model based upon molecular symmetry and on the geometry of the molecule. We find clear evidence for molecular alignment that can be ascribed to symmetry properties of the ground and core-excited states. Configuration interaction (CI) calculations indicate geometry changes in accord with the measured spectra. For the SO{sub 2} molecule, however, we find that the localized core hole does not produce measurable evidence for valence localization, since the transition dipole moment is not parallel to a breakingmore » {sigma}* O-S bond, in contrast to the case of ozone. The dissociation behavior based upon the CI calculations using symmetry-broken orbitals while fixing a localized core-hole site is found to be nearly equivalent to that using symmetry-adapted orbitals. This implies that the core-localization effect is not strong enough to localize the {sigma}* valence orbital.« less

Relative Critical Points

NASA Astrophysics Data System (ADS)

Lewis, Debra

2013-05-01

Relative equilibria of Lagrangian and Hamiltonian systems with symmetry are critical points of appropriate scalar functions parametrized by the Lie algebra (or its dual) of the symmetry group. Setting aside the structures - symplectic, Poisson, or variational - generating dynamical systems from such functions highlights the common features of their construction and analysis, and supports the construction of analogous functions in non-Hamiltonian settings. If the symmetry group is nonabelian, the functions are invariant only with respect to the isotropy subgroup of the given parameter value. Replacing the parametrized family of functions with a single function on the product manifold and extending the action using the (co)adjoint action on the algebra or its dual yields a fully invariant function. An invariant map can be used to reverse the usual perspective: rather than selecting a parametrized family of functions and finding their critical points, conditions under which functions will be critical on specific orbits, typically distinguished by isotropy class, can be derived. This strategy is illustrated using several well-known mechanical systems - the Lagrange top, the double spherical pendulum, the free rigid body, and the Riemann ellipsoids - and generalizations of these systems.

Generation of 1/f noise from a broken-symmetry model for the arbitrary absolute pitch of musical melodies.

PubMed

Grant, Martin; Faghihi, Niloufar

2017-11-01

A model is presented to generate power spectrum noise with intensity proportional to 1/f  as a function of frequency f. The model arises from a broken-symmetry variable, which corresponds to absolute pitch, where fluctuations occur in an attempt to restore that symmetry, influenced by interactions in the creation of musical melodies.

The Jahn-Teller effect in (hu+)2⊗hg systems

NASA Astrophysics Data System (ADS)

Hands, Ian D.; Diery, Wajood A.; Dunn, Janette L.; Bates, Colin A.

2007-07-01

A general consideration is made of the vibronic coupling in a (hu+)2⊗hg Jahn-Teller system, that is to say, a system in which two holes of Hu symmetry are coupled to vibrations of hg symmetry. We find that the resulting high-spin states may undergo spontaneous distortion into species exhibiting one of the following four possible symmetries: D5 d, D3 d, D2 h or C2 h. The system may be viewed as a first approximation to a C602+ ion, but our intention here is to make a general consideration of the model without application to any specific molecular system. Coulombic interactions between holes, which must be important in real systems, are therefore ignored throughout. However, they could be included in the model, if required, using the method described in an earlier work [I.D. Hands, J.L. Dunn, W.A. Diery, C.A. Bates, Phys. Rev. B 73 (2006) 115435]. For each of the different symmetry types, projection operators are used to create symmetry-adapted states (SASs) that give a good account of the states of the system over a wide range of coupling strengths. These SASs are used, in turn, to derive energies for the vibronic states.

Concentric network symmetry grasps authors' styles in word adjacency networks

NASA Astrophysics Data System (ADS)

Amancio, Diego R.; Silva, Filipi N.; Costa, Luciano da F.

2015-06-01

Several characteristics of written texts have been inferred from statistical analysis derived from networked models. Even though many network measurements have been adapted to study textual properties at several levels of complexity, some textual aspects have been disregarded. In this paper, we study the symmetry of word adjacency networks, a well-known representation of text as a graph. A statistical analysis of the symmetry distribution performed in several novels showed that most of the words do not display symmetric patterns of connectivity. More specifically, the merged symmetry displayed a distribution similar to the ubiquitous power-law distribution. Our experiments also revealed that the studied metrics do not correlate with other traditional network measurements, such as the degree or the betweenness centrality. The discriminability power of the symmetry measurements was verified in the authorship attribution task. Interestingly, we found that specific authors prefer particular types of symmetric motifs. As a consequence, the authorship of books could be accurately identified in 82.5% of the cases, in a dataset comprising books written by 8 authors. Because the proposed measurements for text analysis are complementary to the traditional approach, they can be used to improve the characterization of text networks, which might be useful for applications based on stylistic classification.

Connections between the dynamical symmetries in the microscopic shell model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Georgieva, A. I., E-mail: anageorg@issp.bas.bg; Drumev, K. P.

2016-03-25

The dynamical symmetries of the microscopic shell model appear as the limiting cases of a symmetry adapted Pairing-Plus-Quadrupole Model /PQM/, with a Hamiltonian containing isoscalar and isovector pairing and quadrupole interactions. We establish a correspondence between each of the three types of pairing bases and Elliott’s SU(3) basis, that describes collective rotation of nuclear systems with quadrupole deformation. It is derived from their complementarity to the same LS coupling chain of the shell model number conserving algebra. The probability distribution of the S U(3) basis states within the pairing eigenstates is also obtained through a numerical diagonalization of the PQMmore » Hamiltonian in each limit. We introduce control parameters, which define the phase diagram of the model and determine the role of each term of the Hamiltonian in the correct reproduction of the experimental data for the considered nuclei.« less

Flexible, Symmetry-Directed Approach To Assembling Protein Cages (Publisher’s Version Open Access)

DTIC Science & Technology

2016-08-01

widespread in nature and confers new biological properties. Engineered protein assemblies have potential applica- tions in nanotechnology and medicine...and nanotechnology in designing novel self-assembling proteins and adapting natural protein assem- blies for a range of applications broadly

Generalized symmetries of an 𝓝 = 1 supersymmetric Boiti-Leon-Manna-Pempinelli system

NASA Astrophysics Data System (ADS)

Wang, Jian-Yong; Tang, Xiao-Yan; Liang, Zu-Feng; Lou, Sen-Yue

2015-05-01

The formal series symmetry approach (FSSA), a quite powerful and straightforward method to establish infinitely many generalized symmetries of classical integrable systems, has been successfully extended in the supersymmetric framework to explore series of infinitely many generalized symmetries for supersymmetric systems. Taking the 𝒩 = 1 supersymmetric Boiti-Leon-Manna-Pempinelli system as a concrete example, it is shown that the application of the extended FSSA to this supersymmetric system leads to a set of infinitely many generalized symmetries with an arbitrary function f (t). Some interesting special cases of symmetry algebras are presented, including a limit case f (t) = 1 related to the commutativity of higher order generalized symmetries. Project supported by the National Natural Science Foundation of China (Grant Nos. 11275123, 11175092, 11475052, and 11435005), the Shanghai Knowledge Service Platform for Trustworthy Internet of Things, China (Grant No. ZF1213), and the Talent Fund and K CWong Magna Fund in Ningbo University, China.

Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: investigating the fundamental forces of DNA-intercalator interactions.

PubMed

Hohenstein, Edward G; Parrish, Robert M; Sherrill, C David; Turney, Justin M; Schaefer, Henry F

2011-11-07

Symmetry-adapted perturbation theory (SAPT) provides a means of probing the fundamental nature of intermolecular interactions. Low-orders of SAPT (here, SAPT0) are especially attractive since they provide qualitative (sometimes quantitative) results while remaining tractable for large systems. The application of density fitting and Laplace transformation techniques to SAPT0 can significantly reduce the expense associated with these computations and make even larger systems accessible. We present new factorizations of the SAPT0 equations with density-fitted two-electron integrals and the first application of Laplace transformations of energy denominators to SAPT. The improved scalability of the DF-SAPT0 implementation allows it to be applied to systems with more than 200 atoms and 2800 basis functions. The Laplace-transformed energy denominators are compared to analogous partial Cholesky decompositions of the energy denominator tensor. Application of our new DF-SAPT0 program to the intercalation of DNA by proflavine has allowed us to determine the nature of the proflavine-DNA interaction. Overall, the proflavine-DNA interaction contains important contributions from both electrostatics and dispersion. The energetics of the intercalator interaction are are dominated by the stacking interactions (two-thirds of the total), but contain important contributions from the intercalator-backbone interactions. It is hypothesized that the geometry of the complex will be determined by the interactions of the intercalator with the backbone, because by shifting toward one side of the backbone, the intercalator can form two long hydrogen-bonding type interactions. The long-range interactions between the intercalator and the next-nearest base pairs appear to be negligible, justifying the use of truncated DNA models in computational studies of intercalation interaction energies.

Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions

NASA Astrophysics Data System (ADS)

Hohenstein, Edward G.; Parrish, Robert M.; Sherrill, C. David; Turney, Justin M.; Schaefer, Henry F.

2011-11-01

Symmetry-adapted perturbation theory (SAPT) provides a means of probing the fundamental nature of intermolecular interactions. Low-orders of SAPT (here, SAPT0) are especially attractive since they provide qualitative (sometimes quantitative) results while remaining tractable for large systems. The application of density fitting and Laplace transformation techniques to SAPT0 can significantly reduce the expense associated with these computations and make even larger systems accessible. We present new factorizations of the SAPT0 equations with density-fitted two-electron integrals and the first application of Laplace transformations of energy denominators to SAPT. The improved scalability of the DF-SAPT0 implementation allows it to be applied to systems with more than 200 atoms and 2800 basis functions. The Laplace-transformed energy denominators are compared to analogous partial Cholesky decompositions of the energy denominator tensor. Application of our new DF-SAPT0 program to the intercalation of DNA by proflavine has allowed us to determine the nature of the proflavine-DNA interaction. Overall, the proflavine-DNA interaction contains important contributions from both electrostatics and dispersion. The energetics of the intercalator interaction are are dominated by the stacking interactions (two-thirds of the total), but contain important contributions from the intercalator-backbone interactions. It is hypothesized that the geometry of the complex will be determined by the interactions of the intercalator with the backbone, because by shifting toward one side of the backbone, the intercalator can form two long hydrogen-bonding type interactions. The long-range interactions between the intercalator and the next-nearest base pairs appear to be negligible, justifying the use of truncated DNA models in computational studies of intercalation interaction energies.

Nonlocal Symmetries, Conservation Laws and Interaction Solutions of the Generalised Dispersive Modified Benjamin-Bona-Mahony Equation

NASA Astrophysics Data System (ADS)

Yan, Xue-Wei; Tian, Shou-Fu; Dong, Min-Jie; Wang, Xiu-Bin; Zhang, Tian-Tian

2018-05-01

We consider the generalised dispersive modified Benjamin-Bona-Mahony equation, which describes an approximation status for long surface wave existed in the non-linear dispersive media. By employing the truncated Painlevé expansion method, we derive its non-local symmetry and Bäcklund transformation. The non-local symmetry is localised by a new variable, which provides the corresponding non-local symmetry group and similarity reductions. Moreover, a direct method can be provided to construct a kind of finite symmetry transformation via the classic Lie point symmetry of the normal prolonged system. Finally, we find that the equation is a consistent Riccati expansion solvable system. With the help of the Jacobi elliptic function, we get its interaction solutions between solitary waves and cnoidal periodic waves.

Tunable χ /PT Symmetry in Noisy Graphene

NASA Astrophysics Data System (ADS)

Silva, E. Frade; Barbosa, A. L. R.; Hussein, M. S.; Ramos, J. G. G. S.

2018-05-01

We investigate the resonant regime of a mesoscopic cavity made of graphene or a doped beam splitter. Using Non-Hermitian Quantum Mechanics, we consider the Bender-Boettcher assumption that a system must obey parity and time reversal symmetry. Therefore, we describe such system by coupling chirality, parity, and time reversal symmetries through the scattering matrix formalism and apply it in the shot noise functions, also derived here. Finally, we show how to achieve the resonant regime only by setting properly the parameters concerning the chirality and the PT symmetry.

Traces of Lorentz symmetry breaking in a hydrogen atom at ground state

NASA Astrophysics Data System (ADS)

Borges, L. H. C.; Barone, F. A.

2016-02-01

Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schrödinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector.

Hidden order and flux attachment in symmetry-protected topological phases: A Laughlin-like approach

NASA Astrophysics Data System (ADS)

Ringel, Zohar; Simon, Steven H.

2015-05-01

Topological phases of matter are distinct from conventional ones by their lack of a local order parameter. Still in the quantum Hall effect, hidden order parameters exist and constitute the basis for the celebrated composite-particle approach. Whether similar hidden orders exist in 2D and 3D symmetry protected topological phases (SPTs) is a largely open question. Here, we introduce a new approach for generating SPT ground states, based on a generalization of the Laughlin wave function. This approach gives a simple and unifying picture of some classes of SPTs in 1D and 2D, and reveals their hidden order and flux attachment structures. For the 1D case, we derive exact relations between the wave functions obtained in this manner and group cohomology wave functions, as well as matrix product state classification. For the 2D Ising SPT, strong analytical and numerical evidence is given to show that the wave function obtained indeed describes the desired SPT. The Ising SPT then appears as a state with quasi-long-range order in composite degrees of freedom consisting of Ising-symmetry charges attached to Ising-symmetry fluxes.

Statistical symmetries of the Lundgren-Monin-Novikov hierarchy.

PubMed

Wacławczyk, Marta; Staffolani, Nicola; Oberlack, Martin; Rosteck, Andreas; Wilczek, Michael; Friedrich, Rudolf

2014-07-01

It was shown by Oberlack and Rosteck [Discr. Cont. Dyn. Sys. S, 3, 451 2010] that the infinite set of multipoint correlation (MPC) equations of turbulence admits a considerable extended set of Lie point symmetries compared to the Galilean group, which is implied by the original set of equations of fluid mechanics. Specifically, a new scaling group and an infinite set of translational groups of all multipoint correlation tensors have been discovered. These new statistical groups have important consequences for our understanding of turbulent scaling laws as they are essential ingredients of, e.g., the logarithmic law of the wall and other scaling laws, which in turn are exact solutions of the MPC equations. In this paper we first show that the infinite set of translational groups of all multipoint correlation tensors corresponds to an infinite dimensional set of translations under which the Lundgren-Monin-Novikov (LMN) hierarchy of equations for the probability density functions (PDF) are left invariant. Second, we derive a symmetry for the LMN hierarchy which is analogous to the scaling group of the MPC equations. Most importantly, we show that this symmetry is a measure of the intermittency of the velocity signal and the transformed functions represent PDFs of an intermittent (i.e., turbulent or nonturbulent) flow. Interesting enough, the positivity of the PDF puts a constraint on the group parameters of both shape and intermittency symmetry, leading to two conclusions. First, the latter symmetries may no longer be Lie group as under certain conditions group properties are violated, but still they are symmetries of the LMN equations. Second, as the latter two symmetries in its MPC versions are ingredients of many scaling laws such as the log law, the above constraints implicitly put weak conditions on the scaling parameter such as von Karman constant κ as they are functions of the group parameters. Finally, let us note that these kind of statistical symmetries are of much more general type, i.e., not limited to MPC or PDF equations emerging from Navier-Stokes, but instead they are admitted by other nonlinear partial differential equations like, for example, the Burgers equation when in conservative form and if the nonlinearity is quadratic.

Dannie Heineman Prize for Mathematical Physics Prize Lecture: Correlation Functions in Integrable Models II: The Role of Quantum Affine Symmetry

NASA Astrophysics Data System (ADS)

Jimbo, Michio

2013-03-01

Since the beginning of 1980s, hidden infinite dimensional symmetries have emerged as the origin of integrability: first in soliton theory and then in conformal field theory. Quest for symmetries in quantum integrable models has led to the discovery of quantum groups. On one hand this opened up rapid mathematical developments in representation theory, combinatorics and other fields. On the other hand it has advanced understanding of correlation functions of lattice models, leading to multiple integral formulas in integrable spin chains. We shall review these developments which continue up to the present time.

The exact solutions and approximate analytic solutions of the (2 + 1)-dimensional KP equation based on symmetry method.

PubMed

Gai, Litao; Bilige, Sudao; Jie, Yingmo

2016-01-01

In this paper, we successfully obtained the exact solutions and the approximate analytic solutions of the (2 + 1)-dimensional KP equation based on the Lie symmetry, the extended tanh method and the homotopy perturbation method. In first part, we obtained the symmetries of the (2 + 1)-dimensional KP equation based on the Wu-differential characteristic set algorithm and reduced it. In the second part, we constructed the abundant exact travelling wave solutions by using the extended tanh method. These solutions are expressed by the hyperbolic functions, the trigonometric functions and the rational functions respectively. It should be noted that when the parameters are taken as special values, some solitary wave solutions are derived from the hyperbolic function solutions. Finally, we apply the homotopy perturbation method to obtain the approximate analytic solutions based on four kinds of initial conditions.

Classification of the Lie and Noether point symmetries for the Wave and the Klein-Gordon equations in pp-wave spacetimes

NASA Astrophysics Data System (ADS)

Paliathanasis, A.; Tsamparlis, M.; Mustafa, M. T.

2018-02-01

A complete classification of the Lie and Noether point symmetries for the Klein-Gordon and the wave equation in pp-wave spacetimes is obtained. The classification analysis is carried out by reducing the problem of the determination of the point symmetries to the problem of existence of conformal killing vectors on the pp-wave spacetimes. Employing the existing results for the isometry classes of the pp-wave spacetimes, the functional form of the potential is determined for which the Klein-Gordon equation admits point symmetries and Noetherian conservation law. Finally the Lie and Noether point symmetries of the wave equation are derived.

Separation of variables for the Dirac equation in an extended class of Lorentzian metrics with local rotational symmetry

NASA Astrophysics Data System (ADS)

Iyer, B. R.; Kamran, N.

1991-09-01

The question of the separability of the Dirac equation in metrics with local rotational symmetry is reexamined by adapting the analysis of Kamran and McLenaghan [J. Math. Phys. 25, 1019 (1984)] for the metrics admitting a two-dimensional Abelian local isometry group acting orthogonally transitively. This generalized treatment, which involves the choice of a suitable system of local coordinates and spinor frame, allows one to establish the separability of the Dirac equation within the class of metrics for which the previous analysis of Iyer and Vishveshwara [J. Math. Phys. 26, 1034 (1985)] had left the question of separability open.

Symmetry, Contingency, Complexity: Accommodating Uncertainty in Public Relations Theory.

ERIC Educational Resources Information Center

Murphy, Priscilla

2000-01-01

Explores the potential of complexity theory as a unifying theory in public relations, where scholars have recently raised problems involving flux, uncertainty, adaptiveness, and loss of control. Describes specific complexity-based methodologies and their potential for public relations studies. Offers an account of complexity theory, its…

Derivation and application of the reciprocity relations for radiative transfer with internal illumination

NASA Technical Reports Server (NTRS)

Cogley, A. C.

1975-01-01

A Green's function formulation is used to derive basic reciprocity relations for planar radiative transfer in a general medium with internal illumination. Reciprocity (or functional symmetry) allows an explicit and generalized development of the equivalence between source and probability functions. Assuming similar symmetry in three-dimensional space, a general relationship is derived between planar-source intensity and point-source total directional energy. These quantities are expressed in terms of standard (universal) functions associated with the planar medium, while all results are derived from the differential equation of radiative transfer.

Anisotropy and phonon modes from analysis of the dielectric function tensor and the inverse dielectric function tensor of monoclinic yttrium orthosilicate

NASA Astrophysics Data System (ADS)

Mock, A.; Korlacki, R.; Knight, S.; Schubert, M.

2018-04-01

We determine the frequency dependence of the four independent Cartesian tensor elements of the dielectric function for monoclinic symmetry Y2SiO5 using generalized spectroscopic ellipsometry from 40-1200 cm-1. Three different crystal cuts, each perpendicular to a principle axis, are investigated. We apply our recently described augmentation of lattice anharmonicity onto the eigendielectric displacement vector summation approach [A. Mock et al., Phys. Rev. B 95, 165202 (2017), 10.1103/PhysRevB.95.165202], and we present and demonstrate the application of an eigendielectric displacement loss vector summation approach with anharmonic broadening. We obtain an excellent match between all measured and model-calculated dielectric function tensor elements and all dielectric loss function tensor elements. We obtain 23 Au and 22 Bu symmetry long-wavelength active transverse and longitudinal optical mode parameters including their eigenvector orientation within the monoclinic lattice. We perform density functional theory calculations and obtain 23 Au symmetry and 22 Bu transverse and longitudinal optical mode parameters and their orientation within the monoclinic lattice. We compare our results from ellipsometry and density functional theory and find excellent agreement. We also determine the static and above reststrahlen spectral range dielectric tensor values and find a recently derived generalization of the Lyddane-Sachs-Teller relation for polar phonons in monoclinic symmetry materials satisfied [M. Schubert, Phys Rev. Lett. 117, 215502 (2016), 10.1103/PhysRevLett.117.215502].

Adaptive Nulling: A New Enabling Technology for Interferometric Exoplanet

NASA Technical Reports Server (NTRS)

Lay, Oliver P.; Jeganathan, Muthu; Peters, Robert

2003-01-01

Deep, stable nulling of starlight requires careful control of the amplitudes and phases of the beams that are being combined. The detection of earth-like planets using the interferometer architectures currently being considered for the Terrestrial Planet Finder mission require that the E-field amplitudes are balanced at the level of approx. 0.1%, and the phases are controlled at the level of 1 mrad (corresponding to approx.1.5 nm for a wavelength of 10 microns). These conditions must be met simultaneously at all wavelengths across the science band, and for both polarization states, imposing unrealistic tolerances on the symmetry between the optical beamtrains. We introduce the concept of a compensator that is inserted into the beamtrain, which can adaptively correct for the mismatches across the spectrum, enabling deep nulls with realistic, imperfect optics. The design presented uses a deformable mirror to adjust the amplitude and phase of each beam as an arbitrary function of wavelength and polarization. A proof-of-concept experiment will be conducted at visible/near-IR wavelengths, followed by a system operating in the Mid-IR band.

Validation of missed space-group symmetry in X-ray powder diffraction structures with dispersion-corrected density functional theory.

PubMed

Hempler, Daniela; Schmidt, Martin U; van de Streek, Jacco

2017-08-01

More than 600 molecular crystal structures with correct, incorrect and uncertain space-group symmetry were energy-minimized with dispersion-corrected density functional theory (DFT-D, PBE-D3). For the purpose of determining the correct space-group symmetry the required tolerance on the atomic coordinates of all non-H atoms is established to be 0.2 Å. For 98.5% of 200 molecular crystal structures published with missed symmetry, the correct space group is identified; there are no false positives. Very small, very symmetrical molecules can end up in artificially high space groups upon energy minimization, although this is easily detected through visual inspection. If the space group of a crystal structure determined from powder diffraction data is ambiguous, energy minimization with DFT-D provides a fast and reliable method to select the correct space group.

Particle-hole symmetry and composite fermions in fractional quantum Hall states

NASA Astrophysics Data System (ADS)

Nguyen, Dung Xuan; Golkar, Siavash; Roberts, Matthew M.; Son, Dam Thanh

2018-05-01

We study fractional quantum Hall states at filling fractions in the Jain sequences using the framework of composite Dirac fermions. Synthesizing previous work, we write an effective field theory consistent with all symmetry requirements, including Galilean invariance and particle-hole symmetry. Employing a Fermi-liquid description, we demonstrate the appearance of the Girvin-Macdonald-Platzman algebra and compute the dispersion relation of neutral excitations and various response functions. Our results satisfy requirements of particle-hole symmetry. We show that while the dispersion relation obtained from the modified random-phase approximation (MRPA) of the Halperin-Lee-Read (HLR) theory is particle-hole symmetric, correlation functions obtained from this scheme are not. The results of the Dirac theory are shown to be consistent with the Haldane bound on the projected structure factor, while those of the MPRA of the HLR theory violate it.

Low-Symmetry Gap Functions of Organic Superconductors

NASA Astrophysics Data System (ADS)

Mori, Takehiko

2018-04-01

Superconducting gap functions of various low-symmetry organic superconductors are investigated starting from the tight-binding energy band and the random phase approximation by numerically solving Eliashberg's equation. The obtained singlet gap function is approximately represented by an asymmetrical dx2 - y2 form, where two cosine functions are mixed in an appropriate ratio. This is usually called d + s wave, where the ratio of the two cosine functions varies from 1:1 in the two-dimensional limit to 1:0 in the one-dimensional limit. A single cosine function does not make a superconducting gap in an ideal one-dimensional conductor, but works as a relevant gap function in quasi-one-dimensional conductors with slight interchain transfer integrals. Even when the Fermi surface is composed of small pockets, the gap function is obtained supposing a globally connected elliptical Fermi surface. In such a case, we have to connect the second energy band in the second Brillouin zone. The periodicity of the resulting gap function is larger than the first Brillouin zone. This is because the susceptibility has peaks at 2kF, where the periodicity has to be twice the size of the global Fermi surface. In general, periodicity of gap function corresponds to one electron or two molecules in the real space. In the κ-phase, two axes are nonequivalent, but the exact dx2 - y2 symmetry is maintained because the diagonal transfer integral introduced to a square lattice is oriented to the node direction of the dx2 - y2 wave. By contrast, the θ-phase gap function shows considerable anisotropy because a quarter-filled square lattice has a different dxy symmetry.

Computing many-body wave functions with guaranteed precision: the first-order Møller-Plesset wave function for the ground state of helium atom.

PubMed

Bischoff, Florian A; Harrison, Robert J; Valeev, Edward F

2012-09-14

We present an approach to compute accurate correlation energies for atoms and molecules using an adaptive discontinuous spectral-element multiresolution representation for the two-electron wave function. Because of the exponential storage complexity of the spectral-element representation with the number of dimensions, a brute-force computation of two-electron (six-dimensional) wave functions with high precision was not practical. To overcome the key storage bottlenecks we utilized (1) a low-rank tensor approximation (specifically, the singular value decomposition) to compress the wave function, and (2) explicitly correlated R12-type terms in the wave function to regularize the Coulomb electron-electron singularities of the Hamiltonian. All operations necessary to solve the Schrödinger equation were expressed so that the reconstruction of the full-rank form of the wave function is never necessary. Numerical performance of the method was highlighted by computing the first-order Møller-Plesset wave function of a helium atom. The computed second-order Møller-Plesset energy is precise to ~2 microhartrees, which is at the precision limit of the existing general atomic-orbital-based approaches. Our approach does not assume special geometric symmetries, hence application to molecules is straightforward.

Repeated and diverse losses of corolla bilateral symmetry in the Lamiaceae.

PubMed

Zhong, Jinshun; Preston, Jill C; Hileman, Lena C; Kellogg, Elizabeth A

2017-05-01

Independent evolution of derived complex characters provides a unique opportunity to assess whether and how similar genetic changes correlate with morphological convergence. Bilaterally symmetrical corollas have evolved multiple times independently from radially symmetrical ancestors and likely represent adaptations to attract specific pollinators. On the other hand, losses of bilateral corolla symmetry have occurred sporadically in various groups, due to either modification of bilaterally symmetrical corollas in late development or early establishment of radial symmetry. This study integrated phylogenetic, scanning electron microscopy (SEM)-based morphological, and gene expression approaches to assess the possible mechanisms underlying independent evolutionary losses of corolla bilateral symmetry. This work compared three species of Lamiaceae having radially symmetrical mature corollas with a representative sister taxon having bilaterally symmetrical corollas and found that each reaches radial symmetry in a different way. Higher core Lamiales share a common duplication in the CYCLOIDEA (CYC ) 2 gene lineage and show conserved and asymmetrical expression of CYC2 clade and RAD genes along the adaxial-abaxial floral axis in species having bilateral corolla symmetry. In Lycopus americanus , the development and expression pattern of La-CYC2A and La-CYC2B are similar to those of their bilaterally symmetrical relatives, whereas the loss of La-RAD expression correlates with a late switch to radial corolla symmetry. In Mentha longifolia , late radial symmetry may be explained by the loss of Ml-CYC2A , and by altered expression of two Ml-CYC2B and Ml-RAD genes . Finally, expanded expression of Cc-CYC2A and Cc-RAD strongly correlates with the early development of radially symmetrical corollas in Callicarpa cathayana . Repeated losses of mature corolla bilateral symmetry in Lamiaceae are not uncommon, and may be achieved by distinct mechanisms and various changes to symmetry genes, including the loss of a CYC2 clade gene from the genome, and/or contraction, expansion or alteration of CYC2 clade and RAD -like gene expression. © The Author 2017. Published by Oxford University Press on behalf of the Annals of Botany Company. All rights reserved. For Permissions, please email: journals.permissions@oup.com

UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters

NASA Astrophysics Data System (ADS)

Kawakami, Takashi; Sano, Shinsuke; Saito, Toru; Sharma, Sandeep; Shoji, Mitsuo; Yamada, Satoru; Takano, Yu; Yamanaka, Shusuke; Okumura, Mitsutaka; Nakajima, Takahito; Yamaguchi, Kizashi

2017-09-01

Theoretical examinations of the ferromagnetic coupling in the m-phenylene-bis-methylene molecule and its oligomer were carried out. These systems are good candidates for exchange-coupled systems to investigate strong electronic correlations. We studied effective exchange integrals (J), which indicated magnetic coupling between interacting spins in these species. First, theoretical calculations based on a broken-symmetry single-reference procedure, i.e. the UHF, UMP2, UMP4, UCCSD(T) and UB3LYP methods, were carried out with a GAUSSIAN program code under an SR wave function. From these results, the J value by the UHF method was largely positive because of the strong ferromagnetic spin polarisation effect. The J value by the UCCSD(T) and UB3LYP methods improved an overestimation problem by correcting the dynamical electronic correlation. Next, magnetic coupling among these spins was studied using the CAS-based method of the symmetry-adapted multireference methods procedure. Thus, the UNO DMRG CASCI (UNO, unrestricted natural orbital; DMRG, density matrix renormalised group; CASCI, complete active space configuration interaction) method was mainly employed with a combination of ORCA and BLOCK program codes. DMRG CASCI calculations in valence electron counting, which included all orbitals to full valence CI, provided the most reliable result, and support the UB3LYP method for extended systems.

TaRh2B2 and NbRh2B2: Superconductors with a chiral noncentrosymmetric crystal structure.

PubMed

Carnicom, Elizabeth M; Xie, Weiwei; Klimczuk, Tomasz; Lin, Jingjing; Górnicka, Karolina; Sobczak, Zuzanna; Ong, Nai Phuan; Cava, Robert J

2018-05-01

It is a fundamental truth in solid compounds that the physical properties follow the symmetry of the crystal structure. Nowhere is the effect of symmetry more pronounced than in the electronic and magnetic properties of materials-even the projection of the bulk crystal symmetry onto different crystal faces is known to have a substantial impact on the surface electronic states. The effect of bulk crystal symmetry on the properties of superconductors is widely appreciated, although its study presents substantial challenges. The effect of a lack of a center of symmetry in a crystal structure, for example, has long been understood to necessitate that the wave function of the collective electron state that gives rise to superconductivity has to be more complex than usual. However, few nonhypothetical materials, if any, have actually been proven to display exotic superconducting properties as a result. We introduce two new superconductors that in addition to having noncentrosymmetric crystal structures also have chiral crystal structures. Because the wave function of electrons in solids is particularly sensitive to the host material's symmetry, crystal structure chirality is expected to have a substantial effect on their superconducting wave functions. Our two experimentally obtained chiral noncentrosymmetric superconducting materials have transition temperatures to superconductivity that are easily experimentally accessible, and our basic property characterization suggests that their superconducting properties may be unusual. We propose that their study may allow for a more in-depth understanding of how chirality influences the properties of superconductors and devices that incorporate them.

Secrets of a secretin.

PubMed

Heinz, Dirk W

2013-12-03

Secretins are major constituents of bacterial type III secretion systems (T3SS). In this issue of Structure, Kowal and colleagues report on the cryo-EM structure of the native YscC secretin from Yersinia, revealing its internal symmetry and mode of length adaptation. Copyright © 2013 Elsevier Ltd. All rights reserved.

Theorems on symmetries and flux conservation in radiative transfer using the matrix operator theory.

NASA Technical Reports Server (NTRS)

Kattawar, G. W.

1973-01-01

The matrix operator approach to radiative transfer is shown to be a very powerful technique in establishing symmetry relations for multiple scattering in inhomogeneous atmospheres. Symmetries are derived for the reflection and transmission operators using only the symmetry of the phase function. These results will mean large savings in computer time and storage for performing calculations for realistic planetary atmospheres using this method. The results have also been extended to establish a condition on the reflection matrix of a boundary in order to preserve reciprocity. Finally energy conservation is rigorously proven for conservative scattering in inhomogeneous atmospheres.

Interdependence of different symmetry energy elements

NASA Astrophysics Data System (ADS)

Mondal, C.; Agrawal, B. K.; De, J. N.; Samaddar, S. K.; Centelles, M.; Viñas, X.

2017-08-01

Relations between the nuclear symmetry energy coefficient and its density derivatives are derived. The relations hold for a class of interactions with quadratic momentum dependence and a power-law density dependence. The structural connection between the different symmetry energy elements as obtained seems to be followed by almost all reasonable nuclear energy density functionals, both relativistic and nonrelativistic, suggesting a universality in the correlation structure. This, coupled with known values of some well-accepted constants related to nuclear matter, helps in constraining values of different density derivatives of the nuclear symmetry energy, shedding light on the isovector part of the nuclear interaction.

Detecting Multi-scale Structures in Chandra Images of Centaurus A

NASA Astrophysics Data System (ADS)

Karovska, M.; Fabbiano, G.; Elvis, M. S.; Evans, I. N.; Kim, D. W.; Prestwich, A. H.; Schwartz, D. A.; Murray, S. S.; Forman, W.; Jones, C.; Kraft, R. P.; Isobe, T.; Cui, W.; Schreier, E. J.

1999-12-01

Centaurus A (NGC 5128) is a giant early-type galaxy with a merger history, containing the nearest radio-bright AGN. Recent Chandra High Resolution Camera (HRC) observations of Cen A reveal X-ray multi-scale structures in this object with unprecedented detail and clarity. We show the results of an analysis of the Chandra data with smoothing and edge enhancement techniques that allow us to enhance and quantify the multi-scale structures present in the HRC images. These techniques include an adaptive smoothing algorithm (Ebeling et al 1999), and a multi-directional gradient detection algorithm (Karovska et al 1994). The Ebeling et al adaptive smoothing algorithm, which is incorporated in the CXC analysis s/w package, is a powerful tool for smoothing images containing complex structures at various spatial scales. The adaptively smoothed images of Centaurus A show simultaneously the high-angular resolution bright structures at scales as small as an arcsecond and the extended faint structures as large as several arc minutes. The large scale structures suggest complex symmetry, including a component possibly associated with the inner radio lobes (as suggested by the ROSAT HRI data, Dobereiner et al 1996), and a separate component with an orthogonal symmetry that may be associated with the galaxy as a whole. The dust lane and the x-ray ridges are very clearly visible. The adaptively smoothed images and the edge-enhanced images also suggest several filamentary features including a large filament-like structure extending as far as about 5 arcminutes to North-West.

Glide-plane symmetry and superconducting gap structure of iron-based superconductors

DOE PAGES

Wang, Yan; Berlijn, Tom; Hirschfeld, Peter J.; ...

2015-03-10

We consider the effect of glide-plane symmetry of the Fe-pnictogen/chalcogen layer in Fe-based superconductors on pairing in spin fluctuation models. Recent theories propose that so-called η-pairing states with nonzero total momentum can be realized and possess such exotic properties as odd parity spin singlet symmetry and time-reversal symmetry breaking. Here we show that when there is orbital weight at the Fermi level from orbitals with even and odd mirror reflection symmetry in z, η pairing is inevitable; however, we conclude from explicit calculation that the gap function appearing in observable quantities is identical to that found in earlier pseudocrystal momentummore » calculations with 1 Fe per unit cell.« less

Analyzing fragment production in mass-asymmetric reactions as a function of density dependent part of symmetry energy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kaur, Amandeep; Deepshikha; Vinayak, Karan Singh

2016-07-15

We performed a theoretical investigation of different mass-asymmetric reactions to access the direct impact of the density-dependent part of symmetry energy on multifragmentation. The simulations are performed for a specific set of reactions having same system mass and N/Z content, using isospin-dependent quantum molecular dynamics model to estimate the quantitative dependence of fragment production on themass-asymmetry factor (τ) for various symmetry energy forms. The dynamics associated with different mass-asymmetric reactions is explored and the direct role of symmetry energy is checked. Also a comparison with the experimental data (asymmetric reaction) is presented for a different equation of states (symmetry energymore » forms).« less

Qualitative breakdown of the unrestricted Hartree-Fock energy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mori-Sánchez, Paula, E-mail: paula.mori@uam.es; Cohen, Aron J., E-mail: ajc54@cam.ac.uk

2014-10-28

The stretching of closed-shell molecules is a qualitative problem for restricted Hartree-Fock that is usually circumvented by the use of unrestricted Hartree-Fock (UHF). UHF is well known to break the spin symmetry at the Coulson-Fischer point, leading to a discontinuous derivative in the potential energy surface and incorrect spin density. However, this is generally not considered as a major drawback. In this work, we present a set of two electron molecules which magnify the problem of symmetry breaking and lead to drastically incorrect potential energy surfaces with UHF. These molecules also fail with unrestricted density-functional calculations where a functional suchmore » as B3LYP gives both symmetry breaking and an unphysically low energy due to the delocalization error. The implications for density functional theory are also discussed.« less

Visualization of atomic-scale phenomena in superconductors: application to FeSe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choubey, Peayush; Berlijn, Tom; Kreisel, Andreas

Here we propose a simple method of calculating inhomogeneous, atomic-scale phenomena in superconductors which makes use of the wave function information traditionally discarded in the construction of tight-binding models used in the Bogoliubov-de Gennes equations. The method uses symmetry- based first principles Wannier functions to visualize the effects of superconducting pairing on the distribution of electronic states over atoms within a crystal unit cell. Local symmetries lower than the global lattice symmetry can thus be exhibited as well, rendering theoretical comparisons with scanning tunneling spectroscopy data much more useful. As a simple example, we discuss the geometric dimer states observedmore » near defects in superconducting FeSe.« less

Visualization of atomic-scale phenomena in superconductors: application to FeSe

DOE PAGES

Choubey, Peayush; Berlijn, Tom; Kreisel, Andreas; ...

2014-10-31

Here we propose a simple method of calculating inhomogeneous, atomic-scale phenomena in superconductors which makes use of the wave function information traditionally discarded in the construction of tight-binding models used in the Bogoliubov-de Gennes equations. The method uses symmetry- based first principles Wannier functions to visualize the effects of superconducting pairing on the distribution of electronic states over atoms within a crystal unit cell. Local symmetries lower than the global lattice symmetry can thus be exhibited as well, rendering theoretical comparisons with scanning tunneling spectroscopy data much more useful. As a simple example, we discuss the geometric dimer states observedmore » near defects in superconducting FeSe.« less

Asymmetric forceps increase fighting success among males of similar size in the maritime earwig

PubMed Central

Munoz, Nicole E.; Zink, Andrew G.

2012-01-01

Extreme asymmetric morphologies are hypothesized to serve an adaptive function that counteracts sexual selection for symmetry. However direct tests of function for asymmetries are lacking, particularly in the context of animal weapons. The weapon of the maritime earwig, Anisolabis maritima, exhibits sizeable variation in the extent of directional asymmetry within and across body sizes, making it an ideal candidate for investigating the function of asymmetry. In this study, we characterized the extent of weapon asymmetry, characterized the manner in which asymmetric weapons are used in contests, staged dyadic contests between males of different size classes and analyzed the correlates of fighting success. In contests between large males, larger individuals won more fights and emerged as the dominant male. In contests between small males, however, weapon asymmetry was more influential in predicting overall fighting success than body size. This result reveals an advantage of asymmetric weaponry among males that are below the mean size in the population. A forceps manipulation experiment suggests that asymmetry may be an indirect, correlate of a morphologically independent factor that affects fighting ability. PMID:22984320

Crystal Symmetry Algorithms in a High-Throughput Framework for Materials

NASA Astrophysics Data System (ADS)

Taylor, Richard

The high-throughput framework AFLOW that has been developed and used successfully over the last decade is improved to include fully-integrated software for crystallographic symmetry characterization. The standards used in the symmetry algorithms conform with the conventions and prescriptions given in the International Tables of Crystallography (ITC). A standard cell choice with standard origin is selected, and the space group, point group, Bravais lattice, crystal system, lattice system, and representative symmetry operations are determined. Following the conventions of the ITC, the Wyckoff sites are also determined and their labels and site symmetry are provided. The symmetry code makes no assumptions on the input cell orientation, origin, or reduction and has been integrated in the AFLOW high-throughput framework for materials discovery by adding to the existing code base and making use of existing classes and functions. The software is written in object-oriented C++ for flexibility and reuse. A performance analysis and examination of the algorithms scaling with cell size and symmetry is also reported.

CRE Solvability, Nonlocal Symmetry and Exact Interaction Solutions of the Fifth-Order Modified Korteweg-de Vries Equation

NASA Astrophysics Data System (ADS)

Cheng, Wen-Guang; Qiu, De-Qin; Yu, Bo

2017-06-01

This paper is concerned with the fifth-order modified Korteweg-de Vries (fmKdV) equation. It is proved that the fmKdV equation is consistent Riccati expansion (CRE) solvable. Three special form of soliton-cnoidal wave interaction solutions are discussed analytically and shown graphically. Furthermore, based on the consistent tanh expansion (CTE) method, the nonlocal symmetry related to the consistent tanh expansion (CTE) is investigated, we also give the relationship between this kind of nonlocal symmetry and the residual symmetry which can be obtained with the truncated Painlevé method. We further study the spectral function symmetry and derive the Lax pair of the fmKdV equation. The residual symmetry can be localized to the Lie point symmetry of an enlarged system and the corresponding finite transformation group is computed. Supported by National Natural Science Foundation of China under Grant No. 11505090, and Research Award Foundation for Outstanding Young Scientists of Shandong Province under Grant No. BS2015SF009

Nonlocal Symmetries and Interaction Solutions for Potential Kadomtsev-Petviashvili Equation

NASA Astrophysics Data System (ADS)

Ren, Bo; Yu, Jun; Liu, Xi-Zhong

2016-03-01

The nonlocal symmetry for the potential Kadomtsev-Petviashvili (pKP) equation is derived by the truncated Painlevé analysis. The nonlocal symmetry is localized to the Lie point symmetry by introducing the auxiliary dependent variable. Thanks to localization process, the finite symmetry transformations related with the nonlocal symmetry are obtained by solving the prolonged systems. The inelastic interactions among the multiple-front waves of the pKP equation are generated from the finite symmetry transformations. Based on the consistent tanh expansion method, a nonauto-Bäcklund transformation (BT) theorem of the pKP equation is constructed. We can get many new types of interaction solutions because of the existence of an arbitrary function in the nonauto-BT theorem. Some special interaction solutions are investigated both in analytical and graphical ways. Supported by the National Natural Science Foundation of China under Grant Nos. 11305106, 11275129 and 11405110, the Natural Science Foundation of Zhejiang Province of China under Grant No. LQ13A050001

A unified picture of the crystal structures of metals

NASA Astrophysics Data System (ADS)

Söderlind, Per; Eriksson, Olle; Johansson, Börje; Wills, J. M.; Boring, A. M.

1995-04-01

THE crystal structures of the light actinides have intrigued physicists and chemists for several decades1. Simple metals and transition metals have close-packed, high-symmetry structures, such as body-centred cubic, face-centred cubic and hexagonal close packing. In contrast, the structures of the light actinides are very loosely packed and of low symmetry-tetragonal, orthorhombic and monoclinic. To understand these differences, we have performed total-energy calculations, as a function of volume, for both high-and low-symmetry structures of a simple metal (aluminium), a non-magnetic transition metal (niobium), a ferromagnetic transition metal (iron) and a light actinide (uranium). We find that the crystal structure of all of these metals is determined by the balance between electrostatic (Madelung) interactions, which favour high symmetry, and a Peierls distortion of the crystal lattice, which favours low symmetry. We show that simple metals and transition metals can adopt low-symmetry structures on expansion of the lattice; and we predict that, conversely, the light actinides will undergo transitions to structures of higher symmetry on compression.

Sociosexuality predicts women's preferences for symmetry in men's faces.

PubMed

Quist, Michelle C; Watkins, Christopher D; Smith, Finlay G; Little, Anthony C; Debruine, Lisa M; Jones, Benedict C

2012-12-01

Although men displaying cues of good physical condition possess traits that are desirable in a mate (e.g., good health), these men are also more likely to possess antisocial characteristics that are undesirable in a long-term partner (e.g., aggression and tendency to infidelity). How women resolve this trade-off between the costs and benefits associated with choosing a mate in good physical condition may lead to strategic variation in women's mate preferences. Because the costs of choosing a mate with antisocial personality characteristics are greater in long- than short-term relationships, women's sociosexuality (i.e., the extent to which they are interested in uncommitted sexual relationships) may predict individual differences in their mate preferences. Here we investigated variation in 99 heterosexual women's preferences for facial symmetry, a characteristic that is thought to be an important cue of physical condition. Symmetry preferences were assessed using pairs of symmetrized and original (i.e., relatively asymmetric) versions of 10 male and 10 female faces. Analyses showed that women's sociosexuality, and their sociosexual attitude in particular, predicted their preferences for symmetry in men's, but not women's, faces; women who reported being more interested in short-term, uncommitted relationships demonstrated stronger attraction to symmetric men. Our findings present new evidence for potentially adaptive variation in women's symmetry preferences that is consistent with trade-off theories of attraction.

Spontaneous symmetry breaking in active droplets provides a generic route to motility

PubMed Central

Tjhung, Elsen; Marenduzzo, Davide; Cates, Michael E.

2012-01-01

We explore a generic mechanism whereby a droplet of active matter acquires motility by the spontaneous breakdown of a discrete symmetry. The model we study offers a simple representation of a “cell extract” comprising, e.g., a droplet of actomyosin solution. (Such extracts are used experimentally to model the cytoskeleton). Actomyosin is an active gel whose polarity describes the mean sense of alignment of actin fibres. In the absence of polymerization and depolymerization processes (‘treadmilling’), the gel’s dynamics arises solely from the contractile motion of myosin motors; this should be unchanged when polarity is inverted. Our results suggest that motility can arise in the absence of treadmilling, by spontaneous symmetry breaking (SSB) of polarity inversion symmetry. Adapting our model to wall-bound cells in two dimensions, we find that as wall friction is reduced, treadmilling-induced motility falls but SSB-mediated motility rises. The latter might therefore be crucial in three dimensions where frictional forces are likely to be modest. At a supracellular level, the same generic mechanism can impart motility to aggregates of nonmotile but active bacteria; we show that SSB in this (extensile) case leads generically to rotational as well as translational motion. PMID:22797894

Octahedral tilting instabilities in inorganic halide perovskites

NASA Astrophysics Data System (ADS)

Bechtel, Jonathon S.; Van der Ven, Anton

2018-02-01

Dynamic instabilities, stabilized by anharmonic interactions in cubic and tetragonal halide perovskites at high temperature, play a role in the electronic structure and optoelectronic properties of halide perovskites. In particular, inorganic and hybrid perovskite materials undergo structural phase transitions associated with octahedral tilts of the metal-halide octahedra. We investigate the structural instabilities present in inorganic Cs M X3 perovskites with Pb or Sn on the metal site and Br or I on the X site. Defining primary order parameters in terms of symmetry-adapted collective displacement modes and secondary order parameters in terms of symmetrized Hencky strain components, we unravel the coupling between octahedral tilt modes and macroscopic strains as well as the role of A -site displacements in perovskite phase stability. Symmetry-allowed secondary strain order parameters are enumerated for the 14 unique perovskite tilt systems. Using first-principles calculations to explore the Born-Oppenheimer energy surface in terms of symmetrized order parameters, we find coupling between octahedral tilting and A -site displacements is necessary to stabilize P n m a ground states. Additionally, we show that the relative stability of an inorganic halide perovskite tilt system correlates with the volume decrease from the high-symmetry cubic phase to the low-symmetry distorted phase.

A model-assisted radio occultation data inversion method based on data ingestion into NeQuick

NASA Astrophysics Data System (ADS)

Shaikh, M. M.; Nava, B.; Kashcheyev, A.

2017-01-01

Inverse Abel transform is the most common method to invert radio occultation (RO) data in the ionosphere and it is based on the assumption of the spherical symmetry for the electron density distribution in the vicinity of an occultation event. It is understood that this 'spherical symmetry hypothesis' could fail, above all, in the presence of strong horizontal electron density gradients. As a consequence, in some cases wrong electron density profiles could be obtained. In this work, in order to incorporate the knowledge of horizontal gradients, we have suggested an inversion technique based on the adaption of the empirical ionospheric model, NeQuick2, to RO-derived TEC. The method relies on the minimization of a cost function involving experimental and model-derived TEC data to determine NeQuick2 input parameters (effective local ionization parameters) at specific locations and times. These parameters are then used to obtain the electron density profile along the tangent point (TP) positions associated with the relevant RO event using NeQuick2. The main focus of our research has been laid on the mitigation of spherical symmetry effects from RO data inversion without using external data such as data from global ionospheric maps (GIM). By using RO data from Constellation Observing System for Meteorology Ionosphere and Climate (FORMOSAT-3/COSMIC) mission and manually scaled peak density data from a network of ionosondes along Asian and American longitudinal sectors, we have obtained a global improvement of 5% with 7% in Asian longitudinal sector (considering the data used in this work), in the retrieval of peak electron density (NmF2) with model-assisted inversion as compared to the Abel inversion. Mean errors of NmF2 in Asian longitudinal sector are calculated to be much higher compared to American sector.

Hippi is essential for node cilia assembly and Sonic hedgehog signaling

PubMed Central

Houde, Caroline; Dickinson, Robin J.; Houtzager, Vicky M.; Cullum, Rebecca; Montpetit, Rachel; Metzler, Martina; Simpson, Elizabeth M.; Roy, Sophie; Hayden, Michael R.; Hoodless, Pamela A.; Nicholson, Donald W.

2016-01-01

Hippi functions as an adapter protein that mediates pro-apoptotic signaling from poly-glutamine-expanded huntingtin, an established cause of Huntington disease, to the extrinsic cell death pathway. To explore other functions of Hippi we generated Hippi knock-out mice. This deletion causes randomization of the embryo turning process and heart looping, which are hallmarks of defective left–right (LR) axis patterning. We report that motile monocilia normally present at the surface of the embryonic node, and proposed to initiate the break in LR symmetry, are absent on Hippi−/− embryos. Furthermore, defects in central nervous system development are observed. The Sonic hedgehog (Shh) pathway is downregulated in the neural tube in the absence of Hippi, which results in failure to establish ventral neural cell fate. Together, these findings demonstrate a dual role for Hippi in cilia assembly and Shh signaling during development, in addition to its proposed role in apoptosis signal transduction in the adult brain under pathogenically stressful conditions. PMID:17027958

Self-organization of muscle cell structure and function.

PubMed

Grosberg, Anna; Kuo, Po-Ling; Guo, Chin-Lin; Geisse, Nicholas A; Bray, Mark-Anthony; Adams, William J; Sheehy, Sean P; Parker, Kevin Kit

2011-02-01

The organization of muscle is the product of functional adaptation over several length scales spanning from the sarcomere to the muscle bundle. One possible strategy for solving this multiscale coupling problem is to physically constrain the muscle cells in microenvironments that potentiate the organization of their intracellular space. We hypothesized that boundary conditions in the extracellular space potentiate the organization of cytoskeletal scaffolds for directed sarcomeregenesis. We developed a quantitative model of how the cytoskeleton of neonatal rat ventricular myocytes organizes with respect to geometric cues in the extracellular matrix. Numerical results and in vitro assays to control myocyte shape indicated that distinct cytoskeletal architectures arise from two temporally-ordered, organizational processes: the interaction between actin fibers, premyofibrils and focal adhesions, as well as cooperative alignment and parallel bundling of nascent myofibrils. Our results suggest that a hierarchy of mechanisms regulate the self-organization of the contractile cytoskeleton and that a positive feedback loop is responsible for initiating the break in symmetry, potentiated by extracellular boundary conditions, is required to polarize the contractile cytoskeleton.

General relativity as the effective theory of GL(4,R) spontaneous symmetry breaking

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tomboulis, E. T.

2011-10-15

We assume a GL(4,R) space-time symmetry which is spontaneously broken to SO(3,1). We carry out the coset construction of the effective theory for the nonlinearly realized broken symmetry in terms of the Goldstone fields and matter fields transforming linearly under the unbroken Lorentz subgroup. We then identify functions of the Goldstone and matter fields that transform linearly also under the broken symmetry. Expressed in terms of these quantities the effective theory reproduces the vierbein formalism of general relativity with general coordinate invariance being automatically realized nonlinearly over GL(4,R). The coset construction makes no assumptions about any underlying theory that mightmore » be responsible for the assumed symmetry breaking. We give a brief discussion of the possibility of field theories with GL(4,R) rather than Lorentz space-time symmetry providing the underlying dynamics.« less

Landscape of little hierarchy

NASA Astrophysics Data System (ADS)

Dutta, Bhaskar; Mimura, Yukihiro

2007-05-01

We investigate the little hierarchy between Z boson mass and the SUSY breaking scale in the context of landscape of electroweak symmetry breaking vacua. We consider the radiative symmetry breaking and found that the scale where the electroweak symmetry breaking conditions are satisfied and the average stop mass scale is preferred to be very close to each other in spite of the fact that their origins depend on different parameters of the model. If the electroweak symmetry breaking scale is fixed at about 1 TeV by the supersymmetry model parameters then the little hierarchy seems to be preferred among the electroweak symmetry breaking vacua. We characterize the little hierarchy by a probability function and the mSUGRA model is used as an example to show the 90% and 95% probability contours in the experimentally allowed region. We also investigate the size of the Higgsino mass μ by considering the distribution of electroweak symmetry breaking scale.

Random waves in the brain: Symmetries and defect generation in the visual cortex

NASA Astrophysics Data System (ADS)

Schnabel, M.; Kaschube, M.; Löwel, S.; Wolf, F.

2007-06-01

How orientation maps in the visual cortex of the brain develop is a matter of long standing debate. Experimental and theoretical evidence suggests that their development represents an activity-dependent self-organization process. Theoretical analysis [1] exploring this hypothesis predicted that maps at an early developmental stage are realizations of Gaussian random fields exhibiting a rigorous lower bound for their densities of topological defects, called pinwheels. As a consequence, lower pinwheel densities, if observed in adult animals, are predicted to develop through the motion and annihilation of pinwheel pairs. Despite of being valid for a large class of developmental models this result depends on the symmetries of the models and thus of the predicted random field ensembles. In [1] invariance of the orientation map's statistical properties under independent space rotations and orientation shifts was assumed. However, full rotation symmetry appears to be broken by interactions of cortical neurons, e.g. selective couplings between groups of neurons with collinear orientation preferences [2]. A recently proposed new symmetry, called shift-twist symmetry [3], stating that spatial rotations have to occur together with orientation shifts in order to be an appropriate symmetry transformation, is more consistent with this organization. Here we generalize our random field approach to this important symmetry class. We propose a new class of shift-twist symmetric Gaussian random fields and derive the general correlation functions of this ensemble. It turns out that despite strong effects of the shift-twist symmetry on the structure of the correlation functions and on the map layout the lower bound on the pinwheel densities remains unaffected, predicting pinwheel annihilation in systems with low pinwheel densities.

Learning from data to design functional materials without inversion symmetry

PubMed Central

Balachandran, Prasanna V.; Young, Joshua; Lookman, Turab; Rondinelli, James M.

2017-01-01

Accelerating the search for functional materials is a challenging problem. Here we develop an informatics-guided ab initio approach to accelerate the design and discovery of noncentrosymmetric materials. The workflow integrates group theory, informatics and density-functional theory to uncover design guidelines for predicting noncentrosymmetric compounds, which we apply to layered Ruddlesden-Popper oxides. Group theory identifies how configurations of oxygen octahedral rotation patterns, ordered cation arrangements and their interplay break inversion symmetry, while informatics tools learn from available data to select candidate compositions that fulfil the group-theoretical postulates. Our key outcome is the identification of 242 compositions after screening ∼3,200 that show potential for noncentrosymmetric structures, a 25-fold increase in the projected number of known noncentrosymmetric Ruddlesden-Popper oxides. We validate our predictions for 19 compounds using phonon calculations, among which 17 have noncentrosymmetric ground states including two potential multiferroics. Our approach enables rational design of materials with targeted crystal symmetries and functionalities. PMID:28211456

Proper and improper zero energy modes in Hartree-Fock theory and their relevance for symmetry breaking and restoration.

PubMed

Cui, Yao; Bulik, Ireneusz W; Jiménez-Hoyos, Carlos A; Henderson, Thomas M; Scuseria, Gustavo E

2013-10-21

We study the spectra of the molecular orbital Hessian (stability matrix) and random-phase approximation (RPA) Hamiltonian of broken-symmetry Hartree-Fock solutions, focusing on zero eigenvalue modes. After all negative eigenvalues are removed from the Hessian by following their eigenvectors downhill, one is left with only positive and zero eigenvalues. Zero modes correspond to orbital rotations with no restoring force. These rotations determine states in the Goldstone manifold, which originates from a spontaneously broken continuous symmetry in the wave function. Zero modes can be classified as improper or proper according to their different mathematical and physical properties. Improper modes arise from symmetry breaking and their restoration always lowers the energy. Proper modes, on the other hand, correspond to degeneracies of the wave function, and their symmetry restoration does not necessarily lower the energy. We discuss how the RPA Hamiltonian distinguishes between proper and improper modes by doubling the number of zero eigenvalues associated with the latter. Proper modes in the Hessian always appear in pairs which do not double in RPA. We present several pedagogical cases exemplifying the above statements. The relevance of these results for projected Hartree-Fock methods is also addressed.

Z/sub n/ Baxter model: symmetries and the Belavin parametrization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Richey, M.P.; Tracy, C.A.

1986-02-01

The Z/sub n/ Baxter model is an exactly solvable lattice model in the special case of the Belavin parametrization. For this parametrization the authors calculate the partition function in an antiferromagnetic region and the order parameter in a ferromagnetic region. They find that the order parameter is expressible in terms of a modular function of level n which for n=2 is the Onsager-Yang-Baxter result. In addition they determine the symmetry group of the finite lattice partition function for the general Z/sub n/ Baxter model.

A Theoretical Mechanism of Szilard Engine Function in Nucleic Acids and the Implications for Quantum Coherence in Biological Systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matthew Mihelic, F.

2010-12-22

Nucleic acids theoretically possess a Szilard engine function that can convert the energy associated with the Shannon entropy of molecules for which they have coded recognition, into the useful work of geometric reconfiguration of the nucleic acid molecule. This function is logically reversible because its mechanism is literally and physically constructed out of the information necessary to reduce the Shannon entropy of such molecules, which means that this information exists on both sides of the theoretical engine, and because information is retained in the geometric degrees of freedom of the nucleic acid molecule, a quantum gate is formed through whichmore » multi-state nucleic acid qubits can interact. Entangled biophotons emitted as a consequence of symmetry breaking nucleic acid Szilard engine (NASE) function can be used to coordinate relative positioning of different nucleic acid locations, both within and between cells, thus providing the potential for quantum coherence of an entire biological system. Theoretical implications of understanding biological systems as such 'quantum adaptive systems' include the potential for multi-agent based quantum computing, and a better understanding of systemic pathologies such as cancer, as being related to a loss of systemic quantum coherence.« less

A Theoretical Mechanism of Szilard Engine Function in Nucleic Acids and the Implications for Quantum Coherence in Biological Systems

NASA Astrophysics Data System (ADS)

Matthew Mihelic, F.

2010-12-01

Nucleic acids theoretically possess a Szilard engine function that can convert the energy associated with the Shannon entropy of molecules for which they have coded recognition, into the useful work of geometric reconfiguration of the nucleic acid molecule. This function is logically reversible because its mechanism is literally and physically constructed out of the information necessary to reduce the Shannon entropy of such molecules, which means that this information exists on both sides of the theoretical engine, and because information is retained in the geometric degrees of freedom of the nucleic acid molecule, a quantum gate is formed through which multi-state nucleic acid qubits can interact. Entangled biophotons emitted as a consequence of symmetry breaking nucleic acid Szilard engine (NASE) function can be used to coordinate relative positioning of different nucleic acid locations, both within and between cells, thus providing the potential for quantum coherence of an entire biological system. Theoretical implications of understanding biological systems as such "quantum adaptive systems" include the potential for multi-agent based quantum computing, and a better understanding of systemic pathologies such as cancer, as being related to a loss of systemic quantum coherence.

Epithelial rotation is preceded by planar symmetry breaking of actomyosin and protects epithelial tissue from cell deformations.

PubMed

Viktorinová, Ivana; Henry, Ian; Tomancak, Pavel

2017-11-01

Symmetry breaking is involved in many developmental processes that form bodies and organs. One of them is the epithelial rotation of developing tubular and acinar organs. However, how epithelial cells move, how they break symmetry to define their common direction, and what function rotational epithelial motions have remains elusive. Here, we identify a dynamic actomyosin network that breaks symmetry at the basal surface of the Drosophila follicle epithelium of acinar-like primitive organs, called egg chambers, and may represent a candidate force-generation mechanism that underlies the unidirectional motion of this epithelial tissue. We provide evidence that the atypical cadherin Fat2, a key planar cell polarity regulator in Drosophila oogenesis, directs and orchestrates transmission of the intracellular actomyosin asymmetry cue onto a tissue plane in order to break planar actomyosin symmetry, facilitate epithelial rotation in the opposite direction, and direct the elongation of follicle cells. In contrast, loss of this rotational motion results in anisotropic non-muscle Myosin II pulses that are disorganized in plane and causes cell deformations in the epithelial tissue of Drosophila eggs. Our work demonstrates that atypical cadherins play an important role in the control of symmetry breaking of cellular mechanics in order to facilitate tissue motion and model epithelial tissue. We propose that their functions may be evolutionarily conserved in tubular/acinar vertebrate organs.

Epithelial rotation is preceded by planar symmetry breaking of actomyosin and protects epithelial tissue from cell deformations

PubMed Central

Henry, Ian; Tomancak, Pavel

2017-01-01

Symmetry breaking is involved in many developmental processes that form bodies and organs. One of them is the epithelial rotation of developing tubular and acinar organs. However, how epithelial cells move, how they break symmetry to define their common direction, and what function rotational epithelial motions have remains elusive. Here, we identify a dynamic actomyosin network that breaks symmetry at the basal surface of the Drosophila follicle epithelium of acinar-like primitive organs, called egg chambers, and may represent a candidate force-generation mechanism that underlies the unidirectional motion of this epithelial tissue. We provide evidence that the atypical cadherin Fat2, a key planar cell polarity regulator in Drosophila oogenesis, directs and orchestrates transmission of the intracellular actomyosin asymmetry cue onto a tissue plane in order to break planar actomyosin symmetry, facilitate epithelial rotation in the opposite direction, and direct the elongation of follicle cells. In contrast, loss of this rotational motion results in anisotropic non-muscle Myosin II pulses that are disorganized in plane and causes cell deformations in the epithelial tissue of Drosophila eggs. Our work demonstrates that atypical cadherins play an important role in the control of symmetry breaking of cellular mechanics in order to facilitate tissue motion and model epithelial tissue. We propose that their functions may be evolutionarily conserved in tubular/acinar vertebrate organs. PMID:29176774

Center of mass perception and inertial frames of reference.

PubMed

Bingham, G P; Muchisky, M M

1993-11-01

Center of mass perception was investigated by varying the shape, size, and orientation of planar objects. Shape was manipulated to investigate symmetries as information. The number of reflective symmetry axes, the amount of rotational symmetry, and the presence of radial symmetry were varied. Orientation affected systematic errors. Judgments tended to undershoot the center of mass. Random errors increased with size and decreased with symmetry. Size had no effect on random errors for maximally symmetric objects, although orientation did. The spatial distributions of judgments were elliptical. Distribution axes were found to align with the principle moments of inertia. Major axes tended to align with gravity in maximally symmetric objects. A functional and physical account was given in terms of the repercussions of error. Overall, judgments were very accurate.

Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory.

PubMed

Li, Zhendong; Liu, Wenjian

2010-08-14

The spin-adaptation of single-reference quantum chemical methods for excited states of open-shell systems has been nontrivial. The primary reason is that the configuration space, generated by a truncated rank of excitations from only one component of a reference multiplet, is spin-incomplete. Those "missing" configurations are of higher ranks and can, in principle, be recaptured by a particular class of excitation operators. However, the resulting formalisms are then quite involved and there are situations [e.g., time-dependent density functional theory (TD-DFT) under the adiabatic approximation] that prevent one from doing so. To solve this issue, we propose here a tensor-coupling scheme that invokes all the components of a reference multiplet (i.e., a tensor reference) rather than increases the excitation ranks. A minimal spin-adapted n-tuply excited configuration space can readily be constructed by tensor products between the n-tuple tensor excitation operators and the chosen tensor reference. Further combined with the tensor equation-of-motion formalism, very compact expressions for excitation energies can be obtained. As a first application of this general idea, a spin-adapted open-shell random phase approximation is first developed. The so-called "translation rule" is then adopted to formulate a spin-adapted, restricted open-shell Kohn-Sham (ROKS)-based TD-DFT (ROKS-TD-DFT). Here, a particular symmetry structure has to be imposed on the exchange-correlation kernel. While the standard ROKS-TD-DFT can access only excited states due to singlet-coupled single excitations, i.e., only some of the singly excited states of the same spin (S(i)) as the reference, the new scheme can capture all the excited states of spin S(i)-1, S(i), or S(i)+1 due to both singlet- and triplet-coupled single excitations. The actual implementation and computation are very much like the (spin-contaminated) unrestricted Kohn-Sham-based TD-DFT. It is also shown that spin-contaminated spin-flip configuration interaction approaches can easily be spin-adapted via the tensor-coupling scheme.

A theoretical study of symmetry-breaking organic overlayers on single- and bi-layer graphene

NASA Astrophysics Data System (ADS)

Morales-Cifuentes, Josue; Einstein, T. L.

2013-03-01

An ``overlayer'' of molecules that breaks the AB symmetry of graphene can produce (modify) a band gap in single- (bi-) layer graphene.[2] Since the triangular shaped trimesic acid (TMA) molecule forms two familiar symmetry breaking configurations, we are motivated to model TMA physisorption on graphene surfaces in conjunction with experiments by Groce et al. at UMD. Using VASP, with ab initio van der Waals density functionals (vdW-DF), we simulate adsorption of TMA onto a graphene surface in several symmetry-breaking arrangements in order to predict/understand the effect of TMA adsorption on experimental observables. Supported by NSF-MRSEC Grant DMR 05-20471.

Quantum mechanics and hidden superconformal symmetry

NASA Astrophysics Data System (ADS)

Bonezzi, R.; Corradini, O.; Latini, E.; Waldron, A.

2017-12-01

Solvability of the ubiquitous quantum harmonic oscillator relies on a spectrum generating osp (1 |2 ) superconformal symmetry. We study the problem of constructing all quantum mechanical models with a hidden osp (1 |2 ) symmetry on a given space of states. This problem stems from interacting higher spin models coupled to gravity. In one dimension, we show that the solution to this problem is the Vasiliev-Plyushchay family of quantum mechanical models with hidden superconformal symmetry obtained by viewing the harmonic oscillator as a one dimensional Dirac system, so that Grassmann parity equals wave function parity. These models—both oscillator and particlelike—realize all possible unitary irreducible representations of osp (1 |2 ).

Symmetries and conservation laws of a nonlinear sigma model with gravitino

NASA Astrophysics Data System (ADS)

Jost, Jürgen; Keßler, Enno; Tolksdorf, Jürgen; Wu, Ruijun; Zhu, Miaomiao

2018-06-01

We study the symmetries and invariances of a version of the action functional of the nonlinear sigma model with gravitino, as considered in Jost et al. (2017). The action is invariant under rescaled conformal transformations, super Weyl transformations, and diffeomorphisms. In particular cases the functional possesses a degenerate supersymmetry. The corresponding conservation laws lead to a geometric interpretation of the energy-momentum tensor and supercurrent as holomorphic sections of appropriate bundles.

Landau-Ginzburg orbifolds and symmetries of K 3 CFTs

DOE PAGES

Cheng, Miranda C. N.; Ferrari, Francesca; Harrison, Sarah M.; ...

2017-01-11

Recent developments in the study of the moonshine phenomenon, including umbral and Conway moonshine, suggest that it may play an important role in encoding the action of finite symmetry groups on the BPS spectrum of K 3 string theory. To test and clarify these proposed K 3-moonshine connections, we study Landau-Ginzburg orbifolds that flow to conformal field theories in the moduli space of K 3 sigma models. We compute K 3 elliptic genera twined by discrete symmetries that are manifest in the UV description, though often inaccessible in the IR. We obtain various twining functions coinciding with moonshine predictions thatmore » have not been observed in physical theories before. These include twining functions arising from Mathieu moonshine, other cases of umbral moonshine, and Conway moonshine. For instance, all functions arising from M 11 c 2.M 12 moonshine appear as explicit twining genera in the LG models, which moreover admit a uniform description in terms of its natural 12-dimensional representation. Finally, our results provide strong evidence for the relevance of umbral moonshine for K 3 symmetries, as well as new hints for its eventual explanation.« less

Optic flow improves adaptability of spatiotemporal characteristics during split-belt locomotor adaptation with tactile stimulation

PubMed Central

Anthony Eikema, Diderik Jan A.; Chien, Jung Hung; Stergiou, Nicholas; Myers, Sara A.; Scott-Pandorf, Melissa M.; Bloomberg, Jacob J.; Mukherjee, Mukul

2015-01-01

Human locomotor adaptation requires feedback and feed-forward control processes to maintain an appropriate walking pattern. Adaptation may require the use of visual and proprioceptive input to decode altered movement dynamics and generate an appropriate response. After a person transfers from an extreme sensory environment and back, as astronauts do when they return from spaceflight, the prolonged period required for re-adaptation can pose a significant burden. In our previous paper, we showed that plantar tactile vibration during a split-belt adaptation task did not interfere with the treadmill adaptation however, larger overground transfer effects with a slower decay resulted. Such effects, in the absence of visual feedback (of motion) and perturbation of tactile feedback, is believed to be due to a higher proprioceptive gain because, in the absence of relevant external dynamic cues such as optic flow, reliance on body-based cues is enhanced during gait tasks through multisensory integration. In this study we therefore investigated the effect of optic flow on tactile stimulated split-belt adaptation as a paradigm to facilitate the sensorimotor adaptation process. Twenty healthy young adults, separated into two matched groups, participated in the study. All participants performed an overground walking trial followed by a split-belt treadmill adaptation protocol. The tactile group (TC) received vibratory plantar tactile stimulation only, whereas the virtual reality and tactile group (VRT) received an additional concurrent visual stimulation: a moving virtual corridor, inducing perceived self-motion. A post-treadmill overground trial was performed to determine adaptation transfer. Interlimb coordination of spatiotemporal and kinetic variables was quantified using symmetry indices, and analyzed using repeated-measures ANOVA. Marked changes of step length characteristics were observed in both groups during split-belt adaptation. Stance and swing time symmetry were similar in the two groups, suggesting that temporal parameters are not modified by optic flow. However, whereas the TC group displayed significant stance time asymmetries during the post-treadmill session, such aftereffects were absent in the VRT group. The results indicated that the enhanced transfer resulting from exposure to plantar cutaneous vibration during adaptation was alleviated by optic flow information. The presence of visual self-motion information may have reduced proprioceptive gain during learning. Thus, during overground walking, the learned proprioceptive split-belt pattern is more rapidly overridden by visual input due to its increased relative gain. The results suggest that when visual stimulation is provided during adaptive training, the system acquires the novel movement dynamics while maintaining the ability to flexibly adapt to different environments. PMID:26525712

Singlet-paired coupled cluster theory for open shells

NASA Astrophysics Data System (ADS)

Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.

2016-06-01

Restricted single-reference coupled cluster theory truncated to single and double excitations accurately describes weakly correlated systems, but often breaks down in the presence of static or strong correlation. Good coupled cluster energies in the presence of degeneracies can be obtained by using a symmetry-broken reference, such as unrestricted Hartree-Fock, but at the cost of good quantum numbers. A large body of work has shown that modifying the coupled cluster ansatz allows for the treatment of strong correlation within a single-reference, symmetry-adapted framework. The recently introduced singlet-paired coupled cluster doubles (CCD0) method is one such model, which recovers correct behavior for strong correlation without requiring symmetry breaking in the reference. Here, we extend singlet-paired coupled cluster for application to open shells via restricted open-shell singlet-paired coupled cluster singles and doubles (ROCCSD0). The ROCCSD0 approach retains the benefits of standard coupled cluster theory and recovers correct behavior for strongly correlated, open-shell systems using a spin-preserving ROHF reference.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.

Restricted single-reference coupled cluster theory truncated to single and double excitations accurately describes weakly correlated systems, but often breaks down in the presence of static or strong correlation. Good coupled cluster energies in the presence of degeneracies can be obtained by using a symmetry-broken reference, such as unrestricted Hartree-Fock, but at the cost of good quantum numbers. A large body of work has shown that modifying the coupled cluster ansatz allows for the treatment of strong correlation within a single-reference, symmetry-adapted framework. The recently introduced singlet-paired coupled cluster doubles (CCD0) method is one such model, which recovers correct behavior formore » strong correlation without requiring symmetry breaking in the reference. Here, we extend singlet-paired coupled cluster for application to open shells via restricted open-shell singlet-paired coupled cluster singles and doubles (ROCCSD0). The ROCCSD0 approach retains the benefits of standard coupled cluster theory and recovers correct behavior for strongly correlated, open-shell systems using a spin-preserving ROHF reference.« less

Monarch Butterflies: Spirits of Loved Ones

ERIC Educational Resources Information Center

Crumpecker, Cheryl

2011-01-01

The study of the beautiful monarch butterfly lends itself to a vast array of subject matter, and offers the opportunity to meet a large and varied number of standards and objectives for many grade levels. Art projects featuring monarchs may include many cross-curricular units such as math (symmetry and number graphing), science (adaptation and…

Breakdown of the single-exchange approximation in third-order symmetry-adapted perturbation theory.

PubMed

Lao, Ka Un; Herbert, John M

2012-03-22

We report third-order symmetry-adapted perturbation theory (SAPT) calculations for several dimers whose intermolecular interactions are dominated by induction. We demonstrate that the single-exchange approximation (SEA) employed to derive the third-order exchange-induction correction (E(exch-ind)((30))) fails to quench the attractive nature of the third-order induction (E(ind)((30))), leading to one-dimensional potential curves that become attractive rather than repulsive at short intermolecular separations. A scaling equation for (E(exch-ind)((30))), based on an exact formula for the first-order exchange correction, is introduced to approximate exchange effects beyond the SEA, and qualitatively correct potential energy curves that include third-order induction are thereby obtained. For induction-dominated systems, our results indicate that a "hybrid" SAPT approach, in which a dimer Hartree-Fock calculation is performed in order to obtain a correction for higher-order induction, is necessary not only to obtain quantitative binding energies but also to obtain qualitatively correct potential energy surfaces. These results underscore the need to develop higher-order exchange-induction formulas that go beyond the SEA. © 2012 American Chemical Society

Boundary Conditions for Infinite Conservation Laws

NASA Astrophysics Data System (ADS)

Rosenhaus, V.; Bruzón, M. S.; Gandarias, M. L.

2016-12-01

Regular soliton equations (KdV, sine-Gordon, NLS) are known to possess infinite sets of local conservation laws. Some other classes of nonlinear PDE possess infinite-dimensional symmetries parametrized by arbitrary functions of independent or dependent variables; among them are Zabolotskaya-Khokhlov, Kadomtsev-Petviashvili, Davey-Stewartson equations and Born-Infeld equation. Boundary conditions were shown to play an important role for the existence of local conservation laws associated with infinite-dimensional symmetries. In this paper, we analyze boundary conditions for the infinite conserved densities of regular soliton equations: KdV, potential KdV, Sine-Gordon equation, and nonlinear Schrödinger equation, and compare them with boundary conditions for the conserved densities obtained from infinite-dimensional symmetries with arbitrary functions of independent and dependent variables.

Heisenberg symmetry and collective modes of one dimensional unitary correlated fermions

NASA Astrophysics Data System (ADS)

Abhinav, Kumar; Chandrasekhar, B.; Vyas, Vivek M.; Panigrahi, Prasanta K.

2017-02-01

The correlated fermionic many-particle system, near infinite scattering length, reveals an underlying Heisenberg symmetry in one dimension, as compared to an SO (2 , 1) symmetry in two dimensions. This facilitates an exact map from the interacting to the non-interacting system, both with and without a harmonic trap, and explains the short-distance scaling behavior of the wave-function. Taking advantage of the phenomenological Calogero-Sutherland-type interaction, motivated by the density functional approach, we connect the ground-state energy shift, to many-body correlation effect. For the excited states, modes at integral values of the harmonic frequency ω are predicted in one dimension, in contrast to the breathing modes with frequency 2ω in two dimensions.

Non-minimally coupled scalar field in Kantowski-Sachs model and symmetry analysis

NASA Astrophysics Data System (ADS)

Dutta, Sourav; Lakshmanan, Muthusamy; Chakraborty, Subenoy

2018-06-01

The paper deals with a non-minimally coupled scalar field in the background of homogeneous but anisotropic Kantowski-Sachs space-time model. The form of the coupling function of the scalar field with gravity and the potential function of the scalar field are not assumed phenomenologically, rather they are evaluated by imposing Noether symmetry to the Lagrangian of the present physical system. The physical system gets considerable mathematical simplification by a suitable transformation of the augmented variables (a , b , ϕ) →(u , v , w) and by the use of the conserved quantities due to the geometrical symmetry. Finally, cosmological solutions are evaluated and analyzed from the point of view of the present evolution of the Universe.

Analysis of gait symmetry during over-ground walking in children with autism spectrum disorder.

PubMed

Eggleston, Jeffrey D; Harry, John R; Hickman, Robbin A; Dufek, Janet S

2017-06-01

Gait symmetry is utilized as an indicator of neurologic function. Healthy gait often exhibits minimal asymmetries, while pathological gait exhibits exaggerated asymmetries. The purpose of this study was to examine symmetry of mechanical gait parameters during over-ground walking in children with Autism Spectrum Disorder (ASD). Kinematic and kinetic data were obtained from 10 children (aged 5-12 years) with ASD. The Model Statistic procedure (α=0.05) was used to compare gait related parameters between limbs. Analysis revealed children with ASD exhibit significant lower extremity joint position and ground reaction force asymmetries throughout the gait cycle. The observed asymmetries were unique for each subject. These data do not support previous research relative to gait symmetry in children with ASD. Many individuals with ASD do not receive physical therapy interventions, however, precision medicine based interventions emphasizing lower extremity asymmetries may improve gait function and improve performance during activities of daily living. Copyright © 2017 Elsevier B.V. All rights reserved.

Exact Solutions of Atmospheric (2+1)-Dimensional Nonlinear Incompressible Non-hydrostatic Boussinesq Equations

NASA Astrophysics Data System (ADS)

Liu, Ping; Wang, Ya-Xiong; Ren, Bo; Li, Jin-Hua

2016-12-01

Exact solutions of the atmospheric (2+1)-dimensional nonlinear incompressible non-hydrostatic Boussinesq (INHB) equations are researched by Combining function expansion and symmetry method. By function expansion, several expansion coefficient equations are derived. Symmetries and similarity solutions are researched in order to obtain exact solutions of the INHB equations. Three types of symmetry reduction equations and similarity solutions for the expansion coefficient equations are proposed. Non-traveling wave solutions for the INHB equations are obtained by symmetries of the expansion coefficient equations. Making traveling wave transformations on expansion coefficient equations, we demonstrate some traveling wave solutions of the INHB equations. The evolutions on the wind velocities, temperature perturbation and pressure perturbation are demonstrated by figures, which demonstrate the periodic evolutions with time and space. Supported by the National Natural Science Foundation of China under Grant Nos. 11305031 and 11305106, and Training Programme Foundation for Outstanding Young Teachers in Higher Education Institutions of Guangdong Province under Grant No. Yq2013205

ASP: Automated symbolic computation of approximate symmetries of differential equations

NASA Astrophysics Data System (ADS)

Jefferson, G. F.; Carminati, J.

2013-03-01

A recent paper (Pakdemirli et al. (2004) [12]) compared three methods of determining approximate symmetries of differential equations. Two of these methods are well known and involve either a perturbation of the classical Lie symmetry generator of the differential system (Baikov, Gazizov and Ibragimov (1988) [7], Ibragimov (1996) [6]) or a perturbation of the dependent variable/s and subsequent determination of the classical Lie point symmetries of the resulting coupled system (Fushchych and Shtelen (1989) [11]), both up to a specified order in the perturbation parameter. The third method, proposed by Pakdemirli, Yürüsoy and Dolapçi (2004) [12], simplifies the calculations required by Fushchych and Shtelen's method through the assignment of arbitrary functions to the non-linear components prior to computing symmetries. All three methods have been implemented in the new MAPLE package ASP (Automated Symmetry Package) which is an add-on to the MAPLE symmetry package DESOLVII (Vu, Jefferson and Carminati (2012) [25]). To our knowledge, this is the first computer package to automate all three methods of determining approximate symmetries for differential systems. Extensions to the theory have also been suggested for the third method and which generalise the first method to systems of differential equations. Finally, a number of approximate symmetries and corresponding solutions are compared with results in the literature.

Sexual selection for indicators of intelligence.

PubMed

Miller, G

2000-01-01

Many traits in many species have evolved through sexual selection specifically to function as 'fitness indicators' that reveal good genes and good health. Sexually selected fitness indicators typically show (1) higher coefficients of phenotypic and genetic variation than survival traits, (2) at least moderate genetic heritabilities and (3) positive correlations with many aspects of an animal's general condition, including body size, body symmetry, parasite resistance, longevity and freedom from deleterious mutations. These diagnostic criteria also appear to describe human intelligence (the g factor). This paper argues that during human evolution, mate choice by both sexes focused increasingly on intelligence as a major heritable component of biological fitness. Many human-specific behaviours (such as conversation, music production, artistic ability and humour) may have evolved principally to advertise intelligence during courtship. Though these mental adaptations may be modular at the level of psychological functioning, their efficiencies may be tightly intercorrelated because they still tap into common genetic and neurophysiological variables associated with fitness itself. Although the g factor (like the superordinate factor of fitness itself) probably exists in all animal species, humans evolved an unusually high degree of interest in assessing each other's intelligence during courtship and other social interactions--and, consequently, a unique suite of highly g-loaded mental adaptations for advertising their intelligence to one another through linguistic and cultural interaction. This paper includes nine novel, testable predictions about human intelligence derived from sexual selection theory.

Brain correlates of aesthetic judgment of beauty.

PubMed

Jacobsen, Thomas; Schubotz, Ricarda I; Höfel, Lea; Cramon, D Yves V

2006-01-01

Functional MRI was used to investigate the neural correlates of aesthetic judgments of beauty of geometrical shapes. Participants performed evaluative aesthetic judgments (beautiful or not?) and descriptive symmetry judgments (symmetric or not?) on the same stimulus material. Symmetry was employed because aesthetic judgments are known to be often guided by criteria of symmetry. Novel, abstract graphic patterns were presented to minimize influences of attitudes or memory-related processes and to test effects of stimulus symmetry and complexity. Behavioral results confirmed the influence of stimulus symmetry and complexity on aesthetic judgments. Direct contrasts showed specific activations for aesthetic judgments in the frontomedian cortex (BA 9/10), bilateral prefrontal BA 45/47, and posterior cingulate, left temporal pole, and the temporoparietal junction. In contrast, symmetry judgments elicited specific activations in parietal and premotor areas subserving spatial processing. Interestingly, beautiful judgments enhanced BOLD signals not only in the frontomedian cortex, but also in the left intraparietal sulcus of the symmetry network. Moreover, stimulus complexity caused differential effects for each of the two judgment types. Findings indicate aesthetic judgments of beauty to rely on a network partially overlapping with that underlying evaluative judgments on social and moral cues and substantiate the significance of symmetry and complexity for our judgment of beauty.

SO(4) algebraic approach to the three-body bound state problem in two dimensions

NASA Astrophysics Data System (ADS)

Dmitrašinović, V.; Salom, Igor

2014-08-01

We use the permutation symmetric hyperspherical three-body variables to cast the non-relativistic three-body Schrödinger equation in two dimensions into a set of (possibly decoupled) differential equations that define an eigenvalue problem for the hyper-radial wave function depending on an SO(4) hyper-angular matrix element. We express this hyper-angular matrix element in terms of SO(3) group Clebsch-Gordan coefficients and use the latter's properties to derive selection rules for potentials with different dynamical/permutation symmetries. Three-body potentials acting on three identical particles may have different dynamical symmetries, in order of increasing symmetry, as follows: (1) S3 ⊗ OL(2), the permutation times rotational symmetry, that holds in sums of pairwise potentials, (2) O(2) ⊗ OL(2), the so-called "kinematic rotations" or "democracy symmetry" times rotational symmetry, that holds in area-dependent potentials, and (3) O(4) dynamical hyper-angular symmetry, that holds in hyper-radial three-body potentials. We show how the different residual dynamical symmetries of the non-relativistic three-body Hamiltonian lead to different degeneracies of certain states within O(4) multiplets.

Globally optimal grouping for symmetric closed boundaries by combining boundary and region information.

PubMed

Stahl, Joachim S; Wang, Song

2008-03-01

Many natural and man-made structures have a boundary that shows a certain level of bilateral symmetry, a property that plays an important role in both human and computer vision. In this paper, we present a new grouping method for detecting closed boundaries with symmetry. We first construct a new type of grouping token in the form of symmetric trapezoids by pairing line segments detected from the image. A closed boundary can then be achieved by connecting some trapezoids with a sequence of gap-filling quadrilaterals. For such a closed boundary, we define a unified grouping cost function in a ratio form: the numerator reflects the boundary information of proximity and symmetry and the denominator reflects the region information of the enclosed area. The introduction of the region-area information in the denominator is able to avoid a bias toward shorter boundaries. We then develop a new graph model to represent the grouping tokens. In this new graph model, the grouping cost function can be encoded by carefully designed edge weights and the desired optimal boundary corresponds to a special cycle with a minimum ratio-form cost. We finally show that such a cycle can be found in polynomial time using a previous graph algorithm. We implement this symmetry-grouping method and test it on a set of synthetic data and real images. The performance is compared to two previous grouping methods that do not consider symmetry in their grouping cost functions.

Symmetry investigations on the incompressible stationary axisymmetric Euler equations with swirl

NASA Astrophysics Data System (ADS)

Frewer, M.; Oberlack, M.; Guenther, S.

2007-08-01

We discuss the incompressible stationary axisymmetric Euler equations with swirl, for which we derive via a scalar stream function an equivalent representation, the Bragg-Hawthorne equation [Bragg, S.L., Hawthorne, W.R., 1950. Some exact solutions of the flow through annular cascade actuator discs. J. Aero. Sci. 17, 243]. Despite this obvious equivalence, we will show that under a local Lie point symmetry analysis the Bragg-Hawthorne equation exposes itself as not being fully equivalent to the original Euler equations. This is reflected in the way that it possesses additional symmetries not being admitted by its counterpart. In other words, a symmetry of the Bragg-Hawthorne equation is in general not a symmetry of the Euler equations. Not the differential Euler equations but rather a set of integro-differential equations attains full equivalence to the Bragg-Hawthorne equation. For these intermediate Euler equations, it is interesting to note that local symmetries of the Bragg-Hawthorne equation transform to local as well as to nonlocal symmetries. This behaviour, on the one hand, is in accordance with Zawistowski's result [Zawistowski, Z.J., 2001. Symmetries of integro-differential equations. Rep. Math. Phys. 48, 269; Zawistowski, Z.J., 2004. General criterion of invariance for integro-differential equations. Rep. Math. Phys. 54, 341] that it is possible for integro-differential equations to admit local Lie point symmetries. On the other hand, with this transformation process we collect symmetries which cannot be obtained when carrying out a usual local Lie point symmetry analysis. Finally, the symmetry classification of the Bragg-Hawthorne equation is used to find analytical solutions for the phenomenon of vortex breakdown.

Delay-induced Turing-like waves for one-species reaction-diffusion model on a network

NASA Astrophysics Data System (ADS)

Petit, Julien; Carletti, Timoteo; Asllani, Malbor; Fanelli, Duccio

2015-09-01

A one-species time-delay reaction-diffusion system defined on a complex network is studied. Traveling waves are predicted to occur following a symmetry-breaking instability of a homogeneous stationary stable solution, subject to an external nonhomogeneous perturbation. These are generalized Turing-like waves that materialize in a single-species populations dynamics model, as the unexpected byproduct of the imposed delay in the diffusion part. Sufficient conditions for the onset of the instability are mathematically provided by performing a linear stability analysis adapted to time-delayed differential equations. The method here developed exploits the properties of the Lambert W-function. The prediction of the theory are confirmed by direct numerical simulation carried out for a modified version of the classical Fisher model, defined on a Watts-Strogatz network and with the inclusion of the delay.

Exploring a new S U (4 ) symmetry of meson interpolators

NASA Astrophysics Data System (ADS)

Glozman, L. Ya.; Pak, M.

2015-07-01

In recent lattice calculations it has been discovered that mesons upon truncation of the quasizero modes of the Dirac operator obey a symmetry larger than the S U (2 )L×S U (2 )R×U (1 )A symmetry of the QCD Lagrangian. This symmetry has been suggested to be S U (4 )⊃S U (2 )L×S U (2 )R×U (1 )A that mixes not only the u- and d-quarks of a given chirality, but also the left- and right-handed components. Here it is demonstrated that bilinear q ¯q interpolating fields of a given spin J ≥1 transform into each other according to irreducible representations of S U (4 ) or, in general, S U (2 NF). This fact together with the coincidence of the correlation functions establishes S U (4 ) as a symmetry of the J ≥1 mesons upon quasizero mode reduction. It is shown that this symmetry is a symmetry of the confining instantaneous charge-charge interaction in QCD. Different subgroups of S U (4 ) as well as the S U (4 ) algebra are explored.

On the constrained B-type Kadomtsev-Petviashvili hierarchy: Hirota bilinear equations and Virasoro symmetry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shen, Hsin-Fu; Tu, Ming-Hsien

2011-03-15

We derive the bilinear equations of the constrained BKP hierarchy from the calculus of pseudodifferential operators. The full hierarchy equations can be expressed in Hirota's bilinear form characterized by the functions {rho}, {sigma}, and {tau}. Besides, we also give a modification of the original Orlov-Schulman additional symmetry to preserve the constrained form of the Lax operator for this hierarchy. The vector fields associated with the modified additional symmetry turn out to satisfy a truncated centerless Virasoro algebra.

(Small) Resonant non-Gaussianities: Signatures of a Discrete Shift Symmetry in the Effective Field Theory of Inflation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Behbahani, Siavosh R.; /SLAC /Stanford U., Phys. Dept. /Boston U.; Dymarsky, Anatoly

2012-06-06

We apply the Effective Field Theory of Inflation to study the case where the continuous shift symmetry of the Goldstone boson {pi} is softly broken to a discrete subgroup. This case includes and generalizes recently proposed String Theory inspired models of Inflation based on Axion Monodromy. The models we study have the property that the 2-point function oscillates as a function of the wavenumber, leading to oscillations in the CMB power spectrum. The non-linear realization of time diffeomorphisms induces some self-interactions for the Goldstone boson that lead to a peculiar non-Gaussianity whose shape oscillates as a function of the wavenumber.more » We find that in the regime of validity of the effective theory, the oscillatory signal contained in the n-point correlation functions, with n > 2, is smaller than the one contained in the 2-point function, implying that the signature of oscillations, if ever detected, will be easier to find first in the 2-point function, and only then in the higher order correlation functions. Still the signal contained in higher-order correlation functions, that we study here in generality, could be detected at a subleading level, providing a very compelling consistency check for an approximate discrete shift symmetry being realized during inflation.« less

Symmetry numbers for rigid, flexible, and fluxional molecules: theory and applications.

PubMed

Gilson, Michael K; Irikura, Karl K

2010-12-16

The use of molecular simulations and ab initio calculations to predict thermodynamic properties of molecules has become routine. Such methods rely upon an accurate representation of the molecular partition function or configurational integral, which in turn often includes a rotational symmetry number. However, the reason for including the symmetry number is unclear to many practitioners, and there is also a need for a general prescription for evaluating the symmetry numbers of flexible molecules, i.e., for molecules with thermally active internal degrees of freedom, such as internal rotors. Surprisingly, we have been unable to find any complete and convincing explanations of these important issues in textbooks or the journal literature. The present paper aims to explain why symmetry numbers are needed and how their values should be determined. Both classical and quantum approaches are provided.

Glide-Plane Symmetry and Superconducting Gap Structure of Iron-Based Superconductors

NASA Astrophysics Data System (ADS)

Maier, Thomas

This talk will provide a review of the implications of the glide plane symmetry of a single Fe-pnictide/chalcogen plane on the structure of the superconducting gap. It will be shown that `` η-pairing'' with non-zero total momentum occurs inevitably in this system, but that its contribution to the superconducting condensate has the usual even parity symmetry and time reversal symmetry is preserved. I will demonstrate that for a single plane the gap function, which appears in physical quantities, is identical to that found in 1 Fe per unit cell pseudo-crystal momentum calculations and discuss the effects of the symmetry breaking out-of-plane hopping integrals in three dimensions. A portion of this research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility.

Isotropy of Angular Frequencies and Weak Chimeras with Broken Symmetry

NASA Astrophysics Data System (ADS)

Bick, Christian

2017-04-01

The notion of a weak chimeras provides a tractable definition for chimera states in networks of finitely many phase oscillators. Here, we generalize the definition of a weak chimera to a more general class of equivariant dynamical systems by characterizing solutions in terms of the isotropy of their angular frequency vector—for coupled phase oscillators the angular frequency vector is given by the average of the vector field along a trajectory. Symmetries of solutions automatically imply angular frequency synchronization. We show that the presence of such symmetries is not necessary by giving a result for the existence of weak chimeras without instantaneous or setwise symmetries for coupled phase oscillators. Moreover, we construct a coupling function that gives rise to chaotic weak chimeras without symmetry in weakly coupled populations of phase oscillators with generalized coupling.

Near-horizon BMS symmetries as fluid symmetries

NASA Astrophysics Data System (ADS)

Penna, Robert F.

2017-10-01

The Bondi-van der Burg-Metzner-Sachs (BMS) group is the asymptotic symmetry group of asymptotically flat gravity. Recently, Donnay et al. have derived an analogous symmetry group acting on black hole event horizons. For a certain choice of boundary conditions, it is a semidirect product of Diff( S 2), the smooth diffeomorphisms of the twosphere, acting on C ∞( S 2), the smooth functions on the two-sphere. We observe that the same group appears in fluid dynamics as symmetries of the compressible Euler equations. We relate these two realizations of Diff( S 2) ⋉ C ∞( S 2) using the black hole membrane paradigm. We show that the Lie-Poisson brackets of membrane paradigm fluid charges reproduce the near-horizon BMS algebra. The perspective presented here may be useful for understanding the BMS algebra at null infinity.

Context-dependent spatially periodic activity in the human entorhinal cortex

PubMed Central

Nguyen, T. Peter; Török, Ágoston; Shen, Jason Y.; Briggs, Deborah E.; Modur, Pradeep N.; Buchanan, Robert J.

2017-01-01

The spatially periodic activity of grid cells in the entorhinal cortex (EC) of the rodent, primate, and human provides a coordinate system that, together with the hippocampus, informs an individual of its location relative to the environment and encodes the memory of that location. Among the most defining features of grid-cell activity are the 60° rotational symmetry of grids and preservation of grid scale across environments. Grid cells, however, do display a limited degree of adaptation to environments. It remains unclear if this level of environment invariance generalizes to human grid-cell analogs, where the relative contribution of visual input to the multimodal sensory input of the EC is significantly larger than in rodents. Patients diagnosed with nontractable epilepsy who were implanted with entorhinal cortical electrodes performing virtual navigation tasks to memorized locations enabled us to investigate associations between grid-like patterns and environment. Here, we report that the activity of human entorhinal cortical neurons exhibits adaptive scaling in grid period, grid orientation, and rotational symmetry in close association with changes in environment size, shape, and visual cues, suggesting scale invariance of the frequency, rather than the wavelength, of spatially periodic activity. Our results demonstrate that neurons in the human EC represent space with an enhanced flexibility relative to neurons in rodents because they are endowed with adaptive scalability and context dependency. PMID:28396399

Impact of the Order Parameter Symmetries on the Vortex Core Structure in Iron-Based Superconductors

NASA Astrophysics Data System (ADS)

Belova, Polina; Zakharchuk, Ivan; Traito, Konstantin Borisovich; Lähderanta, Erkki

2012-08-01

Effects of the order parameter symmetries on the cutoff parameter ξh (determining the magnetic field distribution) in the mixed state are investigated in the framework of quasiclassical Eilenberger theory for isotropic s±, s++ and anisotropic dx2-y2-wave superconducting pairings. These symmetries are proposed for the pairing state of the Fe-pnictides. In s± pairing symmetry, the gap function has opposite sign at the electron and hole pockets of the Fermi surface, it is connected with interband antiferromagnetic spin fluctuations. In s++ pairing symmetry, the gap function has the same sign at the Fermi surface, it is mediated by moderate electron-phonon interaction due to Fe-ion oscillation and the critical orbital fluctuation. The dx2-y2 pairing symmetry can rise from intraband antiferromagnetic spin fluctuation in strongly hole overdoped iron pnictide KFe2As2 and ternary chalcogenides. The s± pairing symmetry results in different effects of intraband (Γ0) and interband (Γπ) impurity scattering on ξh. It is found that ξh/ξc2 value decreases with Γ0 leading to the values much less than those predicted by the analytical Ginzburg-Landau (AGL) theory for high Γ0. At very high Γ0, the interband scattering suppresses ξh/ξc2 considerably below one in the whole field range making it flat for both s± and s++ pairing symmetries. Scaling of the cutoff parameter with the electromagnetic coherence length shows the importance of the nonlocal effects in mixed state. The small values of ξh/ξc2 were observed in μSR measurements of Co-doped BaFe2As2. If Γ0 and Γπ are small and equal than the ξh/ξc2(B/Bc2) dependence for s± symmetry behaves like that of the AGL model and shows a minimum with value much more than that obtained for s++ superconductors. With high Γπ, the ξh/ξc2(B/Bc2) dependence resides above the AGL curve for s± pairing symmetry, as observed in SANS measurements of stoichiometrical LiFeAs compound. In d-wave superconductors, ξh/ξc2 always increases with Γ similar to the s± symmetry case with Γ0 = Γπ.

Definition of (so MIScalled) ''Complexity'' as UTTER-SIMPLICITY!!! Versus Deviations From it as Complicatedness-Measure

NASA Astrophysics Data System (ADS)

Young, F.; Siegel, Edward Carl-Ludwig

2011-03-01

(so MIScalled) "complexity" with INHERENT BOTH SCALE-Invariance Symmetry-RESTORING, AND 1 / w (1.000..) "pink" Zipf-law Archimedes-HYPERBOLICITY INEVITABILITY power-spectrum power-law decay algebraicity. Their CONNECTION is via simple-calculus SCALE-Invariance Symmetry-RESTORING logarithm-function derivative: (d/ d ω) ln(ω) = 1 / ω , i.e. (d/ d ω) [SCALE-Invariance Symmetry-RESTORING](ω) = 1/ ω . Via Noether-theorem continuous-symmetries relation to conservation-laws: (d/ d ω) [inter-scale 4-current 4-div-ergence} = 0](ω) = 1 / ω . Hence (so MIScalled) "complexity" is information inter-scale conservation, in agreement with Anderson-Mandell [Fractals of Brain/Mind, G. Stamov ed.(1994)] experimental-psychology!!!], i.e. (so MIScalled) "complexity" is UTTER-SIMPLICITY!!! Versus COMPLICATEDNESS either PLUS (Additive) VS. TIMES (Multiplicative) COMPLICATIONS of various system-specifics. COMPLICATEDNESS-MEASURE DEVIATIONS FROM complexity's UTTER-SIMPLICITY!!!: EITHER [SCALE-Invariance Symmetry-BREAKING] MINUS [SCALE-Invariance Symmetry-RESTORING] via power-spectrum power-law algebraicity decays DIFFERENCES: ["red"-Pareto] MINUS ["pink"-Zipf Archimedes-HYPERBOLICITY INEVITABILITY]!!!

Nonlocal Symmetries, Consistent Riccati Expansion, and Analytical Solutions of the Variant Boussinesq System

NASA Astrophysics Data System (ADS)

Feng, Lian-Li; Tian, Shou-Fu; Zhang, Tian-Tian; Zhou, Jun

2017-07-01

Under investigation in this paper is the variant Boussinesq system, which describes the propagation of surface long wave towards two directions in a certain deep trough. With the help of the truncated Painlevé expansion, we construct its nonlocal symmetry, Bäcklund transformation, and Schwarzian form, respectively. The nonlocal symmetries can be localised to provide the corresponding nonlocal group, and finite symmetry transformations and similarity reductions are computed. Furthermore, we verify that the variant Boussinesq system is solvable via the consistent Riccati expansion (CRE). By considering the consistent tan-function expansion (CTE), which is a special form of CRE, the interaction solutions between soliton and cnoidal periodic wave are explicitly studied.

Non-Hermitian photonics based on parity-time symmetry

NASA Astrophysics Data System (ADS)

Feng, Liang; El-Ganainy, Ramy; Ge, Li

2017-12-01

Nearly one century after the birth of quantum mechanics, parity-time symmetry is revolutionizing and extending quantum theories to include a unique family of non-Hermitian Hamiltonians. While conceptually striking, experimental demonstration of parity-time symmetry remains unexplored in quantum electronic systems. The flexibility of photonics allows for creating and superposing non-Hermitian eigenstates with ease using optical gain and loss, which makes it an ideal platform to explore various non-Hermitian quantum symmetry paradigms for novel device functionalities. Such explorations that employ classical photonic platforms not only deepen our understanding of fundamental quantum physics but also facilitate technological breakthroughs for photonic applications. Research into non-Hermitian photonics therefore advances and benefits both fields simultaneously.

Through the Looking Glass: Symmetry in Behavioral Principles?

ERIC Educational Resources Information Center

Marr, M. Jackson

2006-01-01

In this article, the author discusses and presents seven possibilities that describe how symmetry principles are reflected in behavior analysis. First, if there are apparently no functional distinctions to be made between positive and negative reinforcement, then reinforcer effectiveness (by various measures) is invariant under a simple inversion…

Direction-aware Slope Limiter for 3D Cubic Grids with Adaptive Mesh Refinement

DOE PAGES

Velechovsky, Jan; Francois, Marianne M.; Masser, Thomas

2018-06-07

In the context of finite volume methods for hyperbolic systems of conservation laws, slope limiters are an effective way to suppress creation of unphysical local extrema and/or oscillations near discontinuities. We investigate properties of these limiters as applied to piecewise linear reconstructions of conservative fluid quantities in three-dimensional simulations. In particular, we are interested in linear reconstructions on Cartesian adaptively refined meshes, where a reconstructed fluid quantity at a face center depends on more than a single gradient component of the quantity. We design a new slope limiter, which combines the robustness of a minmod limiter with the accuracy ofmore » a van Leer limiter. The limiter is called Direction-Aware Limiter (DAL), because the combination is based on a principal flow direction. In particular, DAL is useful in situations where the Barth–Jespersen limiter for general meshes fails to maintain global linear functions, such as on cubic computational meshes with stencils including only faceneighboring cells. Here, we verify the new slope limiter on a suite of standard hydrodynamic test problems on Cartesian adaptively refined meshes. Lastly, we demonstrate reduced mesh imprinting; for radially symmetric problems such as the Sedov blast wave or the Noh implosion test cases, the results with DAL show better preservation of radial symmetry compared to the other standard methods on Cartesian meshes.« less

Direction-aware Slope Limiter for 3D Cubic Grids with Adaptive Mesh Refinement

DOE Office of Scientific and Technical Information (OSTI.GOV)

Velechovsky, Jan; Francois, Marianne M.; Masser, Thomas

In the context of finite volume methods for hyperbolic systems of conservation laws, slope limiters are an effective way to suppress creation of unphysical local extrema and/or oscillations near discontinuities. We investigate properties of these limiters as applied to piecewise linear reconstructions of conservative fluid quantities in three-dimensional simulations. In particular, we are interested in linear reconstructions on Cartesian adaptively refined meshes, where a reconstructed fluid quantity at a face center depends on more than a single gradient component of the quantity. We design a new slope limiter, which combines the robustness of a minmod limiter with the accuracy ofmore » a van Leer limiter. The limiter is called Direction-Aware Limiter (DAL), because the combination is based on a principal flow direction. In particular, DAL is useful in situations where the Barth–Jespersen limiter for general meshes fails to maintain global linear functions, such as on cubic computational meshes with stencils including only faceneighboring cells. Here, we verify the new slope limiter on a suite of standard hydrodynamic test problems on Cartesian adaptively refined meshes. Lastly, we demonstrate reduced mesh imprinting; for radially symmetric problems such as the Sedov blast wave or the Noh implosion test cases, the results with DAL show better preservation of radial symmetry compared to the other standard methods on Cartesian meshes.« less

Topological strings on singular elliptic Calabi-Yau 3-folds and minimal 6d SCFTs

NASA Astrophysics Data System (ADS)

Del Zotto, Michele; Gu, Jie; Huang, Min-xin; Kashani-Poor, Amir-Kian; Klemm, Albrecht; Lockhart, Guglielmo

2018-03-01

We apply the modular approach to computing the topological string partition function on non-compact elliptically fibered Calabi-Yau 3-folds with higher Kodaira singularities in the fiber. The approach consists in making an ansatz for the partition function at given base degree, exact in all fiber classes to arbitrary order and to all genus, in terms of a rational function of weak Jacobi forms. Our results yield, at given base degree, the elliptic genus of the corresponding non-critical 6d string, and thus the associated BPS invariants of the 6d theory. The required elliptic indices are determined from the chiral anomaly 4-form of the 2d worldsheet theories, or the 8-form of the corresponding 6d theories, and completely fix the holomorphic anomaly equation constraining the partition function. We introduce subrings of the known rings of Weyl invariant Jacobi forms which are adapted to the additional symmetries of the partition function, making its computation feasible to low base wrapping number. In contradistinction to the case of simpler singularities, generic vanishing conditions on BPS numbers are no longer sufficient to fix the modular ansatz at arbitrary base wrapping degree. We show that to low degree, imposing exact vanishing conditions does suffice, and conjecture this to be the case generally.

Heat current through an artificial Kondo impurity beyond linear response

NASA Astrophysics Data System (ADS)

Sierra, Miguel A.; Sánchez, David

2018-03-01

We investigate the heat current of a strongly interacting quantum dot in the presence of a voltage bias in the Kondo regime. Using the slave-boson mean-field theory, we discuss the behavior of the energy flow and the Joule heating. We find that both contributions to the heat current display interesting symmetry properties under reversal of the applied dc bias. We show that the symmetries arise from the behavior of the dot transmission function. Importantly, the transmission probability is a function of both energy and voltage. This allows us to analyze the heat current in the nonlinear regime of transport. We observe that nonlinearities appear already for voltages smaller than the Kondo temperature. Finally, we suggest to use the contact and electric symmetry coefficients as a way to measure pure energy currents.

Helicity statistics in homogeneous and isotropic turbulence and turbulence models

NASA Astrophysics Data System (ADS)

Sahoo, Ganapati; De Pietro, Massimo; Biferale, Luca

2017-02-01

We study the statistical properties of helicity in direct numerical simulations of fully developed homogeneous and isotropic turbulence and in a class of turbulence shell models. We consider correlation functions based on combinations of vorticity and velocity increments that are not invariant under mirror symmetry. We also study the scaling properties of high-order structure functions based on the moments of the velocity increments projected on a subset of modes with either positive or negative helicity (chirality). We show that mirror symmetry is recovered at small scales, i.e., chiral terms are subleading and they are well captured by a dimensional argument plus anomalous corrections. These findings are also supported by a high Reynolds numbers study of helical shell models with the same chiral symmetry of Navier-Stokes equations.

An Inquiry-Based Learning Approach to the Introduction of the Improper Rotation-Reflection Operation, S[subscript n

ERIC Educational Resources Information Center

Graham, John P.

2014-01-01

Symmetry properties of molecules are generally introduced in second-year or third-year-level inorganic or physical chemistry courses. Students generally adapt readily to understanding and applying the operations of rotation (C[subscript n]), reflection (s), and inversion (i). However, the two-step operation of improper rotation-reflection…

Interplay of phase sequence and electronic structure in the modulated martensites of Mn2NiGa from first-principles calculations

NASA Astrophysics Data System (ADS)

Kundu, Ashis; Gruner, Markus E.; Siewert, Mario; Hucht, Alfred; Entel, Peter; Ghosh, Subhradip

2017-08-01

We investigate the relative stability, structural properties, and electronic structure of various modulated martensites of the magnetic shape memory alloy Mn2NiGa by means of density functional theory. We observe that the instability in the high-temperature cubic structure first drives the system to a structure where modulation shuffles with a period of six atomic planes are taken into account. The driving mechanism for this instability is found to be the nesting of the minority band Fermi surface, in a similar way to that established for the prototype system Ni2MnGa . In agreement with experiments, we find 14M modulated structures with orthorhombic and monoclinic symmetries having energies lower than other modulated phases with the same symmetry. In addition, we also find energetically favorable 10M modulated structures which have not been observed experimentally for this system yet. The relative stability of various martensites is explained in terms of changes in the electronic structures near the Fermi level, affected mostly by the hybridization of Ni and Mn states. Our results indicate that the maximum achievable magnetic field-induced strain in Mn2NiGa would be larger than in Ni2MnGa . However, the energy costs for creating nanoscale adaptive twin boundaries are found to be one order of magnitude higher than that in Ni2MnGa .

On systems having Poincaré and Galileo symmetry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Holland, Peter, E-mail: peter.holland@gtc.ox.ac.uk

Using the wave equation in d≥1 space dimensions it is illustrated how dynamical equations may be simultaneously Poincaré and Galileo covariant with respect to different sets of independent variables. This provides a method to obtain dynamics-dependent representations of the kinematical symmetries. When the field is a displacement function both symmetries have a physical interpretation. For d=1 the Lorentz structure is utilized to reveal hitherto unnoticed features of the non-relativistic Chaplygin gas including a relativistic structure with a limiting case that exhibits the Carroll group, and field-dependent symmetries and associated Noether charges. The Lorentz transformations of the potentials naturally associated withmore » the Chaplygin system are given. These results prompt the search for further symmetries and it is shown that the Chaplygin equations support a nonlinear superposition principle. A known spacetime mixing symmetry is shown to decompose into label-time and superposition symmetries. It is shown that a quantum mechanical system in a stationary state behaves as a Chaplygin gas. The extension to d>1 is used to illustrate how the physical significance of the dual symmetries is contingent on the context by showing that Maxwell’s equations exhibit an exact Galileo covariant formulation where Lorentz and gauge transformations are represented by field-dependent symmetries. A natural conceptual and formal framework is provided by the Lagrangian and Eulerian pictures of continuum mechanics.« less

On new non-modal hydrodynamic stability modes and resulting non-exponential growth rates - a Lie symmetry approach

NASA Astrophysics Data System (ADS)

Oberlack, Martin; Nold, Andreas; Sanjon, Cedric Wilfried; Wang, Yongqi; Hau, Jan

2016-11-01

Classical hydrodynamic stability theory for laminar shear flows, no matter if considering long-term stability or transient growth, is based on the normal-mode ansatz, or, in other words, on an exponential function in space (stream-wise direction) and time. Recently, it became clear that the normal mode ansatz and the resulting Orr-Sommerfeld equation is based on essentially three fundamental symmetries of the linearized Euler and Navier-Stokes equations: translation in space and time and scaling of the dependent variable. Further, Kelvin-mode of linear shear flows seemed to be an exception in this context as it admits a fourth symmetry resulting in the classical Kelvin mode which is rather different from normal-mode. However, very recently it was discovered that most of the classical canonical shear flows such as linear shear, Couette, plane and round Poiseuille, Taylor-Couette, Lamb-Ossen vortex or asymptotic suction boundary layer admit more symmetries. This, in turn, led to new problem specific non-modal ansatz functions. In contrast to the exponential growth rate in time of the modal-ansatz, the new non-modal ansatz functions usually lead to an algebraic growth or decay rate, while for the asymptotic suction boundary layer a double-exponential growth or decay is observed.

An infinite set of Ward identities for adiabatic modes in cosmology

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hinterbichler, Kurt; Hui, Lam; Khoury, Justin, E-mail: khinterbichler@perimeterinstitute.ca, E-mail: lh399@columbia.edu, E-mail: jkhoury@sas.upenn.edu

2014-01-01

We show that the correlation functions of any single-field cosmological model with constant growing-modes are constrained by an infinite number of novel consistency relations, which relate N+1-point correlation functions with a soft-momentum scalar or tensor mode to a symmetry transformation on N-point correlation functions of hard-momentum modes. We derive these consistency relations from Ward identities for an infinite tower of non-linearly realized global symmetries governing scalar and tensor perturbations. These symmetries can be labeled by an integer n. At each order n, the consistency relations constrain — completely for n = 0,1, and partially for n ≥ 2 — themore » q{sup n} behavior of the soft limits. The identities at n = 0 recover Maldacena's original consistency relations for a soft scalar and tensor mode, n = 1 gives the recently-discovered conformal consistency relations, and the identities for n ≥ 2 are new. As a check, we verify directly that the n = 2 identity is satisfied by known correlation functions in slow-roll inflation.« less

Surface symmetry energy of nuclear energy density functionals

NASA Astrophysics Data System (ADS)

Nikolov, N.; Schunck, N.; Nazarewicz, W.; Bender, M.; Pei, J.

2011-03-01

We study the bulk deformation properties of the Skyrme nuclear energy density functionals (EDFs). Following simple arguments based on the leptodermous expansion and liquid drop model, we apply the nuclear density functional theory to assess the role of the surface symmetry energy in nuclei. To this end, we validate the commonly used functional parametrizations against the data on excitation energies of superdeformed band heads in Hg and Pb isotopes and fission isomers in actinide nuclei. After subtracting shell effects, the results of our self-consistent calculations are consistent with macroscopic arguments and indicate that experimental data on strongly deformed configurations in neutron-rich nuclei are essential for optimizing future nuclear EDFs. The resulting survey provides a useful benchmark for further theoretical improvements. Unlike in nuclei close to the stability valley, whose macroscopic deformability hangs on the balance of surface and Coulomb terms, the deformability of neutron-rich nuclei strongly depends on the surface symmetry energy; hence, its proper determination is crucial for the stability of deformed phases of the neutron-rich matter and description of fission rates for r-process nucleosynthesis.

The holographic dual of the Penrose transform

NASA Astrophysics Data System (ADS)

Neiman, Yasha

2018-01-01

We consider the holographic duality between type-A higher-spin gravity in AdS4 and the free U( N) vector model. In the bulk, linearized solutions can be translated into twistor functions via the Penrose transform. We propose a holographic dual to this transform, which translates between twistor functions and CFT sources and operators. We present a twistorial expression for the partition function, which makes global higher-spin symmetry manifest, and appears to automatically include all necessary contact terms. In this picture, twistor space provides a fully nonlocal, gauge-invariant description underlying both bulk and boundary spacetime pictures. While the bulk theory is handled at the linear level, our formula for the partition function includes the effects of bulk interactions. Thus, the CFT is used to solve the bulk, with twistors as a language common to both. A key ingredient in our result is the study of ordinary spacetime symmetries within the fundamental representation of higher-spin algebra. The object that makes these "square root" spacetime symmetries manifest becomes the kernel of our boundary/twistor transform, while the original Penrose transform is identified as a "square root" of CPT.

The Trail Less Traveled: Individual Decision-Making and Its Effect on Group Behavior

PubMed Central

Lanan, Michele C.; Dornhaus, Anna; Jones, Emily I.; Waser, Andrew; Bronstein, Judith L.

2012-01-01

Social insect colonies are complex systems in which the interactions of many individuals lead to colony-level collective behaviors such as foraging. However, the emergent properties of collective behaviors may not necessarily be adaptive. Here, we examine symmetry breaking, an emergent pattern exhibited by some social insects that can lead colonies to focus their foraging effort on only one of several available food patches. Symmetry breaking has been reported to occur in several ant species. However, it is not clear whether it arises as an unavoidable epiphenomenon of pheromone recruitment, or whether it is an adaptive behavior that can be controlled through modification of the individual behavior of workers. In this paper, we used a simulation model to test how symmetry breaking is affected by the degree of non-linearity of recruitment, the specific mechanism used by individuals to choose between patches, patch size, and forager number. The model shows that foraging intensity on different trails becomes increasingly asymmetric as the recruitment response of individuals varies from linear to highly non-linear, supporting the predictions of previous work. Surprisingly, we also found that the direction of the relationship between forager number (i.e., colony size) and asymmetry varied depending on the specific details of the decision rule used by individuals. Limiting the size of the resource produced a damping effect on asymmetry, but only at high forager numbers. Variation in the rule used by individual ants to choose trails is a likely mechanism that could cause variation among the foraging behaviors of species, and is a behavior upon which selection could act. PMID:23112880

Probing the symmetry of the potential of localized surface plasmon resonances with phase-shaped electron beams.

PubMed

Guzzinati, Giulio; Béché, Armand; Lourenço-Martins, Hugo; Martin, Jérôme; Kociak, Mathieu; Verbeeck, Jo

2017-04-12

Plasmonics, the science and technology of the interaction of light with metallic objects, is fundamentally changing the way we can detect, generate and manipulate light. Although the field is progressing swiftly, thanks to the availability of nanoscale manufacturing and analysis methods, fundamental properties such as the plasmonic excitations' symmetries cannot be accessed directly, leading to a partial, sometimes incorrect, understanding of their properties. Here we overcome this limitation by deliberately shaping the wave function of an electron beam to match a plasmonic excitations' symmetry in a modified transmission electron microscope. We show experimentally and theoretically that this offers selective detection of specific plasmon modes within metallic nanoparticles, while excluding modes with other symmetries. This method resembles the widespread use of polarized light for the selective excitation of plasmon modes with the advantage of locally probing the response of individual plasmonic objects and a far wider range of symmetry selection criteria.

Symmetry breaking in holographic theories with Lifshitz scaling

NASA Astrophysics Data System (ADS)

Argurio, Riccardo; Hartong, Jelle; Marzolla, Andrea; Naegels, Daniel

2018-02-01

We study holographically Lifshitz-scaling theories with broken symmetries. In order to do this, we set up a bulk action with a complex scalar and a massless vector on a background which consists in a Lifshitz metric and a massive vector. We first study separately the complex scalar and the massless vector, finding a similar pattern in the twopoint functions that we can compute analytically. By coupling the probe complex scalar to the background massive vector we can construct probe actions that are more general than the usual Klein-Gordon action. Some of these actions have Galilean boost symmetry. Finally, in the presence of a symmetry breaking scalar profile in the bulk, we reproduce the expected Ward identities of a Lifshitz-scaling theory with a broken global continuous symmetry. In the spontaneous case, the latter imply the presence of a gapless mode, the Goldstone boson, which will have dispersion relations dictated by the Lifshitz scaling.

Systematic low-energy effective field theory for magnons and holes in an antiferromagnet on the honeycomb lattice

NASA Astrophysics Data System (ADS)

Kämpfer, F.; Bessire, B.; Wirz, M.; Hofmann, C. P.; Jiang, F.-J.; Wiese, U.-J.

2012-02-01

Based on a symmetry analysis of the microscopic Hubbard and t-J models, a systematic low-energy effective field theory is constructed for hole-doped antiferromagnets on the honeycomb lattice. In the antiferromagnetic phase, doped holes are massive due to the spontaneous breakdown of the SU(2)s symmetry, just as nucleons in Quantum Chromodynamics (QCD) pick up their mass from spontaneous chiral symmetry breaking. In the broken phase, the effective action contains a single-derivative term, similar to the Shraiman-Siggia term in the square lattice case. Interestingly, an accidental continuous spatial rotation symmetry arises at leading order. As an application of the effective field theory, we consider one-magnon exchange between two holes and the formation of two-hole bound states. As an unambiguous prediction of the effective theory, the wave function for the ground state of two holes bound by magnon exchange exhibits f-wave symmetry.

ISO(4,1) symmetry in the EFT of inflation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Creminelli, Paolo; Emami, Razieh; Simonović, Marko

In DBI inflation the cubic action is a particular linear combination of the two, otherwise independent, cubic operators π-dot {sup 3} and π-dot (∂{sub i}π){sup 2}. We show that in the Effective Field Theory (EFT) of inflation this is a consequence of an approximate 5D Poincar and apos;e symmetry, ISO(4,1), non-linearly realized by the Goldstone π. This symmetry uniquely fixes, at lowest order in derivatives, all correlation functions in terms of the speed of sound c{sub s}. In the limit c{sub s} → 1, the ISO(4,1) symmetry reduces to the Galilean symmetry acting on π. On the other hand, wemore » point out that the non-linear realization of SO(4,2), the isometry group of 5D AdS space, does not fix the cubic action in terms of c{sub s}.« less

Visual Biofeedback Balance Training Using Wii Fit after Stroke: A Randomized Controlled Trial

PubMed Central

Barcala, Luciana; Grecco, Luanda André Collange; Colella, Fernanda; Lucareli, Paulo Roberto Garcia; Salgado, Afonso Shiguemi Inoue; Oliveira, Claudia Santos

2013-01-01

[Purpose] The aim of the present study was to investigate the effect of balance training with visual biofeedback on balance, body symmetry, and function among individuals with hemiplegia following a stroke. [Subjects and Methods] The present study was performed using a randomized controlled clinical trial with a blinded evaluator. The subjects were twenty adults with hemiplegia following a stroke. The experimental group performed balance training with visual biofeedback using Wii Fit® together with conventional physical therapy. The control group underwent conventional physical therapy alone. The intervention lasted five weeks, with two sessions per week. Body symmetry (baropodometry), static balance (stabilometry), functional balance (Berg Balance Scale), functional mobility (Timed Up and Go test), and independence in activities of daily living (Functional Independence Measure) were assessed before and after the intervention. [Results] No statistically significant differences were found between the experimental and control groups. In the intragroup analysis, both groups demonstrated a significant improvement in all variables studied. [Conclusion] The physical therapy program combined with balance training involving visual biofeedback (Wii Fit®) led to an improvement in body symmetry, balance, and function among stroke victims. However, the improvement was similar to that achieved with conventional physical therapy alone. PMID:24259909

Pseudospin symmetry for modified Rosen-Morse potential including a Pekeris-type approximation to the pseudo-centrifugal term

NASA Astrophysics Data System (ADS)

Wei, Gao-Feng; Dong, Shi-Hai

2010-11-01

By applying a Pekeris-type approximation to the pseudo-centrifugal term, we study the pseudospin symmetry of a Dirac nucleon subjected to scalar and vector modified Rosen-Morse (MRM) potentials. A complicated quartic energy equation and spinor wave functions with arbitrary spin-orbit coupling quantum number k are presented. The pseudospin degeneracy is checked numerically. Pseudospin symmetry is discussed theoretically and numerically in the limit case α rightarrow 0 . It is found that the relativistic MRM potential cannot trap a Dirac nucleon in this limit.

The effects of the one-step replica symmetry breaking on the Sherrington-Kirkpatrick spin glass model in the presence of random field with a joint Gaussian probability density function for the exchange interactions and random fields

NASA Astrophysics Data System (ADS)

Hadjiagapiou, Ioannis A.; Velonakis, Ioannis N.

2018-07-01

The Sherrington-Kirkpatrick Ising spin glass model, in the presence of a random magnetic field, is investigated within the framework of the one-step replica symmetry breaking. The two random variables (exchange integral interaction Jij and random magnetic field hi) are drawn from a joint Gaussian probability density function characterized by a correlation coefficient ρ, assuming positive and negative values. The thermodynamic properties, the three different phase diagrams and system's parameters are computed with respect to the natural parameters of the joint Gaussian probability density function at non-zero and zero temperatures. The low temperature negative entropy controversy, a result of the replica symmetry approach, has been partly remedied in the current study, leading to a less negative result. In addition, the present system possesses two successive spin glass phase transitions with characteristic temperatures.

Enhancing critical current density of cuprate superconductors

DOEpatents

Chaudhari, Praveen

2015-06-16

The present invention concerns the enhancement of critical current densities in cuprate superconductors. Such enhancement of critical current densities include using wave function symmetry and restricting movement of Abrikosov (A) vortices, Josephson (J) vortices, or Abrikosov-Josephson (A-J) vortices by using the half integer vortices associated with d-wave symmetry present in the grain boundary.

Associative Symmetry, Antisymmetry, and a Theory of Pigeons' Equivalence-Class Formation

ERIC Educational Resources Information Center

Urcuioli, Peter J.

2008-01-01

Five experiments assessed associative symmetry in pigeons. In Experiments 1A, 1B and 2, pigeons learned two-alternative symbolic matching with identical sample- and comparison-response requirements and with matching stimuli appearing in all possible locations. Despite controlling for the nature of the functional stimuli and insuring all requisite…

Visual and Analytical Strategies in Spatial Visualisation: Perspectives from Bilateral Symmetry and Reflection

ERIC Educational Resources Information Center

Ramful, Ajay; Ho, Siew Yin; Lowrie, Tom

2015-01-01

This inquiry presents two fine-grained case studies of students demonstrating different levels of cognitive functioning in relation to bilateral symmetry and reflection. The two students were asked to solve four sets of tasks and articulate their reasoning in task-based interviews. The first participant, Brittany, focused essentially on three…

Relation between perception of vertical axis rotation and vestibulo-ocular reflex symmetry

NASA Technical Reports Server (NTRS)

Peterka, Robert J.; Benolken, Martha S.

1991-01-01

Subjects seated in a vertical axis rotation chair controlled their rotational velocity by adjusting a potentiometer. Their goal was to null out pseudorandom rotational perturbations in order to remain perceptually stationary. Most subjects showed a slow linear drift of velocity (a constant acceleration) to one side when they were deprived of an earth-fixed visual reference. The amplitude and direction of this drift can be considered a measure of a static bias in the subject's perception of rotation. The presence of a perceptual bias is consistent with a small, constant imbalance of vestibular function which could be of either central or peripheral origin. Deviations from perfect vestibulocular reflex (VOR) symmetry are also assumed to be related to imbalances in either peripheral or central vestibular function. Researchers looked for correlations between perceptual bias and various measures of vestibular reflex symmetry that might suggest a common source for both reflective and perceptual imbalances. No correlations were found. Measurement errors could not account for these results since repeated tests on the same subjects of both perceptual bias and VOR symmetry were well correlated.

Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition

NASA Astrophysics Data System (ADS)

Parrish, Robert M.; Sherrill, C. David

2014-07-01

We develop a physically-motivated assignment of symmetry adapted perturbation theory for intermolecular interactions (SAPT) into atom-pairwise contributions (the A-SAPT partition). The basic precept of A-SAPT is that the many-body interaction energy components are computed normally under the formalism of SAPT, following which a spatially-localized two-body quasiparticle interaction is extracted from the many-body interaction terms. For electrostatics and induction source terms, the relevant quasiparticles are atoms, which are obtained in this work through the iterative stockholder analysis (ISA) procedure. For the exchange, induction response, and dispersion terms, the relevant quasiparticles are local occupied orbitals, which are obtained in this work through the Pipek-Mezey procedure. The local orbital atomic charges obtained from ISA additionally allow the terms involving local orbitals to be assigned in an atom-pairwise manner. Further summation over the atoms of one or the other monomer allows for a chemically intuitive visualization of the contribution of each atom and interaction component to the overall noncovalent interaction strength. Herein, we present the intuitive development and mathematical form for A-SAPT applied in the SAPT0 approximation (the A-SAPT0 partition). We also provide an efficient series of algorithms for the computation of the A-SAPT0 partition with essentially the same computational cost as the corresponding SAPT0 decomposition. We probe the sensitivity of the A-SAPT0 partition to the ISA grid and convergence parameter, orbital localization metric, and induction coupling treatment, and recommend a set of practical choices which closes the definition of the A-SAPT0 partition. We demonstrate the utility and computational tractability of the A-SAPT0 partition in the context of side-on cation-π interactions and the intercalation of DNA by proflavine. A-SAPT0 clearly shows the key processes in these complicated noncovalent interactions, in systems with up to 220 atoms and 2845 basis functions.

Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Parrish, Robert M.; Sherrill, C. David, E-mail: sherrill@gatech.edu

2014-07-28

We develop a physically-motivated assignment of symmetry adapted perturbation theory for intermolecular interactions (SAPT) into atom-pairwise contributions (the A-SAPT partition). The basic precept of A-SAPT is that the many-body interaction energy components are computed normally under the formalism of SAPT, following which a spatially-localized two-body quasiparticle interaction is extracted from the many-body interaction terms. For electrostatics and induction source terms, the relevant quasiparticles are atoms, which are obtained in this work through the iterative stockholder analysis (ISA) procedure. For the exchange, induction response, and dispersion terms, the relevant quasiparticles are local occupied orbitals, which are obtained in this work throughmore » the Pipek-Mezey procedure. The local orbital atomic charges obtained from ISA additionally allow the terms involving local orbitals to be assigned in an atom-pairwise manner. Further summation over the atoms of one or the other monomer allows for a chemically intuitive visualization of the contribution of each atom and interaction component to the overall noncovalent interaction strength. Herein, we present the intuitive development and mathematical form for A-SAPT applied in the SAPT0 approximation (the A-SAPT0 partition). We also provide an efficient series of algorithms for the computation of the A-SAPT0 partition with essentially the same computational cost as the corresponding SAPT0 decomposition. We probe the sensitivity of the A-SAPT0 partition to the ISA grid and convergence parameter, orbital localization metric, and induction coupling treatment, and recommend a set of practical choices which closes the definition of the A-SAPT0 partition. We demonstrate the utility and computational tractability of the A-SAPT0 partition in the context of side-on cation-π interactions and the intercalation of DNA by proflavine. A-SAPT0 clearly shows the key processes in these complicated noncovalent interactions, in systems with up to 220 atoms and 2845 basis functions.« less

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Jun; Jiang, Bin; Guo, Hua, E-mail: hguo@unm.edu

2013-11-28

A rigorous, general, and simple method to fit global and permutation invariant potential energy surfaces (PESs) using neural networks (NNs) is discussed. This so-called permutation invariant polynomial neural network (PIP-NN) method imposes permutation symmetry by using in its input a set of symmetry functions based on PIPs. For systems with more than three atoms, it is shown that the number of symmetry functions in the input vector needs to be larger than the number of internal coordinates in order to include both the primary and secondary invariant polynomials. This PIP-NN method is successfully demonstrated in three atom-triatomic reactive systems, resultingmore » in full-dimensional global PESs with average errors on the order of meV. These PESs are used in full-dimensional quantum dynamical calculations.« less

Fixed mesh refinement in the characteristic formulation of general relativity

NASA Astrophysics Data System (ADS)

Barreto, W.; de Oliveira, H. P.; Rodriguez-Mueller, B.

2017-08-01

We implement a spatially fixed mesh refinement under spherical symmetry for the characteristic formulation of General Relativity. The Courant-Friedrich-Levy condition lets us deploy an adaptive resolution in (retarded-like) time, even for the nonlinear regime. As test cases, we replicate the main features of the gravitational critical behavior and the spacetime structure at null infinity using the Bondi mass and the News function. Additionally, we obtain the global energy conservation for an extreme situation, i.e. in the threshold of the black hole formation. In principle, the calibrated code can be used in conjunction with an ADM 3+1 code to confirm the critical behavior recently reported in the gravitational collapse of a massless scalar field in an asymptotic anti-de Sitter spacetime. For the scenarios studied, the fixed mesh refinement offers improved runtime and results comparable to code without mesh refinement.

Advances in image compression and automatic target recognition; Proceedings of the Meeting, Orlando, FL, Mar. 30, 31, 1989

NASA Technical Reports Server (NTRS)

Tescher, Andrew G. (Editor)

1989-01-01

Various papers on image compression and automatic target recognition are presented. Individual topics addressed include: target cluster detection in cluttered SAR imagery, model-based target recognition using laser radar imagery, Smart Sensor front-end processor for feature extraction of images, object attitude estimation and tracking from a single video sensor, symmetry detection in human vision, analysis of high resolution aerial images for object detection, obscured object recognition for an ATR application, neural networks for adaptive shape tracking, statistical mechanics and pattern recognition, detection of cylinders in aerial range images, moving object tracking using local windows, new transform method for image data compression, quad-tree product vector quantization of images, predictive trellis encoding of imagery, reduced generalized chain code for contour description, compact architecture for a real-time vision system, use of human visibility functions in segmentation coding, color texture analysis and synthesis using Gibbs random fields.

CAST: a new program package for the accurate characterization of large and flexible molecular systems.

PubMed

Grebner, Christoph; Becker, Johannes; Weber, Daniel; Bellinger, Daniel; Tafipolski, Maxim; Brückner, Charlotte; Engels, Bernd

2014-09-15

The presented program package, Conformational Analysis and Search Tool (CAST) allows the accurate treatment of large and flexible (macro) molecular systems. For the determination of thermally accessible minima CAST offers the newly developed TabuSearch algorithm, but algorithms such as Monte Carlo (MC), MC with minimization, and molecular dynamics are implemented as well. For the determination of reaction paths, CAST provides the PathOpt, the Nudge Elastic band, and the umbrella sampling approach. Access to free energies is possible through the free energy perturbation approach. Along with a number of standard force fields, a newly developed symmetry-adapted perturbation theory-based force field is included. Semiempirical computations are possible through DFTB+ and MOPAC interfaces. For calculations based on density functional theory, a Message Passing Interface (MPI) interface to the Graphics Processing Unit (GPU)-accelerated TeraChem program is available. The program is available on request. Copyright © 2014 Wiley Periodicals, Inc.

Structure of the low-lying positive parity states in the proton-neutron symplectic model

NASA Astrophysics Data System (ADS)

Ganev, H. G.

2018-05-01

The proton-neutron symplectic model with Sp(12, R) dynamical symmetry is applied for the simultaneous description of the microscopic structure of the low-lying states of the ground state, γ and β bands in 166 Er. For this purpose, the model Hamiltonian is diagonalized in the space of stretched states by exploiting the SUp (3) ⊗ SUn (3) symmetry-adapted basis. The theoretical predictions are compared with experiment and some other microscopic collective models, like the one-component Sp(6, R) symplectic and pseudo-SU(3) models. A good description of the energy levels of the three bands under consideration, as well as the enhanced intraband B(E2) transition strengths between the states of the ground and γ bands is obtained without the use of effective charges. The results show the presence of a good SU(3) dynamical symmetry. It is also shown that, in contrast to the Sp(6, R) case, the lowest excited bands, e.g., the β and γ bands, naturally appear together with the ground state band within a single Sp(12, R) irreducible representation.

Generalized Gross-Pitaevskii equation adapted to the U (5 ) ⊃ SO (5 ) ⊃ SO (3 ) symmetry for spin-2 condensates

NASA Astrophysics Data System (ADS)

He, Y. Z.; Liu, Y. M.; Bao, C. G.

2015-03-01

A generalized Gross-Pitaevskii equation adapted to the U(5 )⊃SO(5 )⊃SO(3 ) symmetry has been derived and solved for the spin-2 condensates. The spin-textile and the degeneracy of the ground state (g.s.) together with the factors affecting the stability of the g.s., such as the gap and the level density in the neighborhood of the g.s., have been studied. Based on a rigorous treatment of the spin-degrees of freedom, the spin-textiles can be understood in an N -body language. In addition to the ferro, polar, and cyclic phases, the g.s. might in a mixture of them when |M | is not equal to 0 and 2 N (M is the total magnetization). The great difference in the stability and degeneracy of the g.s. caused by varying φ (which marks the features of the interaction) and M is notable. Since the root-mean-square radius Rrms is an observable, efforts have been made to derive a set of formulas to relate Rrms and N ,ω (frequency of the trap), and φ . These formulas provide a way to check the theories with experimental data.

A successful search for symmetry (and other derived relations) in the conditional discriminations of pigeons 1, 2

PubMed Central

Urcuioli, Peter J.

2017-01-01

Symmetry is one of three derived relations (along with transitivity and reflexivity) that indicate that explicitly trained conditional relations are equivalence relations and that the elements of those trained relations are members of a stimulus class. Although BA symmetry is typically observed after AB conditional discrimination training in humans, it has been an elusive phenomenon in other animals until just recently. This paper describes past unsuccessful attempts to observe symmetry in non-human animals and the likely reasons for that lack of success. I then describe how methodological changes made in response to the earlier findings have now yielded robust evidence for symmetry in pigeons, and what these changes indicate about the functional matching stimuli. Finally, I describe a theory of stimulus-class formation (Urcuioli, 2008) which specifies how and why symmetry and other derived relations arise from different sets of trained relations. These derived relations are noteworthy because they demonstrate an impressive repertoire of non-similarity-based categorization effects in animals and the generative effects of reinforcement and stimulus control processes on behavior. PMID:28386579

SortNet: learning to rank by a neural preference function.

PubMed

Rigutini, Leonardo; Papini, Tiziano; Maggini, Marco; Scarselli, Franco

2011-09-01

Relevance ranking consists in sorting a set of objects with respect to a given criterion. However, in personalized retrieval systems, the relevance criteria may usually vary among different users and may not be predefined. In this case, ranking algorithms that adapt their behavior from users' feedbacks must be devised. Two main approaches are proposed in the literature for learning to rank: the use of a scoring function, learned by examples, that evaluates a feature-based representation of each object yielding an absolute relevance score, a pairwise approach, where a preference function is learned to determine the object that has to be ranked first in a given pair. In this paper, we present a preference learning method for learning to rank. A neural network, the comparative neural network (CmpNN), is trained from examples to approximate the comparison function for a pair of objects. The CmpNN adopts a particular architecture designed to implement the symmetries naturally present in a preference function. The learned preference function can be embedded as the comparator into a classical sorting algorithm to provide a global ranking of a set of objects. To improve the ranking performances, an active-learning procedure is devised, that aims at selecting the most informative patterns in the training set. The proposed algorithm is evaluated on the LETOR dataset showing promising performances in comparison with other state-of-the-art algorithms.

Local U(2,2) symmetry in relativistic quantum mechanics

NASA Astrophysics Data System (ADS)

Finster, Felix

1998-12-01

Local gauge freedom in relativistic quantum mechanics is derived from a measurement principle for space and time. For the Dirac equation, one obtains local U(2,2) gauge transformations acting on the spinor index of the wave functions. This local U(2,2) symmetry allows a unified description of electrodynamics and general relativity as a classical gauge theory.

Efficacy of Aquatic Treadmill Training on Gait Symmetry and Balance in Subacute Stroke Patients

PubMed Central

2017-01-01

Objective To determine the efficacy of aquatic treadmill training (ATT) as a new modality for stroke rehabilitation, by assessing changes in gait symmetry, balance function, and subjective balance confidence for the paretic and non-paretic leg in stroke patients. Methods Twenty-one subacute stroke patients participated in 15 intervention sessions of aquatic treadmill training. The Comfortable 10-Meter Walk Test (CWT), spatiotemporal gait parameters, Berg Balance Scale (BBS), and Activities-specific Balance Confidence scale (ABC) were assessed pre- and post-interventions. Results From pre- to post-intervention, statistically significant improvements were observed in the CWT (0.471±0.21 to 0.558±0.23, p<0.001), BBS (39.66±8.63 to 43.80±5.21, p<0.001), and ABC (38.39±13.46 to 46.93±12.32, p<0.001). The step-length symmetry (1.017±0.25 to 0.990±0.19, p=0.720) and overall temporal symmetry (1.404±0.36 to 1.314±0.34, p=0.218) showed improvement without statistical significance. Conclusion ATT improves the functional aspects of gait, including CWT, BBS and ABC, and spatiotemporal gait symmetry, though without statistical significance. Further studies are required to examine and compare the potential benefits of ATT as a new modality for stroke therapy, with other modalities. PMID:28758074

Efficacy of Aquatic Treadmill Training on Gait Symmetry and Balance in Subacute Stroke Patients.

PubMed

Lee, Mi Eun; Jo, Geun Yeol; Do, Hwan Kwon; Choi, Hee Eun; Kim, Woo Jin

2017-06-01

To determine the efficacy of aquatic treadmill training (ATT) as a new modality for stroke rehabilitation, by assessing changes in gait symmetry, balance function, and subjective balance confidence for the paretic and non-paretic leg in stroke patients. Twenty-one subacute stroke patients participated in 15 intervention sessions of aquatic treadmill training. The Comfortable 10-Meter Walk Test (CWT), spatiotemporal gait parameters, Berg Balance Scale (BBS), and Activities-specific Balance Confidence scale (ABC) were assessed pre- and post-interventions. From pre- to post-intervention, statistically significant improvements were observed in the CWT (0.471±0.21 to 0.558±0.23, p<0.001), BBS (39.66±8.63 to 43.80±5.21, p<0.001), and ABC (38.39±13.46 to 46.93±12.32, p<0.001). The step-length symmetry (1.017±0.25 to 0.990±0.19, p=0.720) and overall temporal symmetry (1.404±0.36 to 1.314±0.34, p=0.218) showed improvement without statistical significance. ATT improves the functional aspects of gait, including CWT, BBS and ABC, and spatiotemporal gait symmetry, though without statistical significance. Further studies are required to examine and compare the potential benefits of ATT as a new modality for stroke therapy, with other modalities.

Partner symmetries of the complex Monge Ampère equation yield hyper-Kähler metrics without continuous symmetries

NASA Astrophysics Data System (ADS)

Malykh, A. A.; Nutku, Y.; Sheftel, M. B.

2003-10-01

We extend the Mason-Newman Lax pair for the elliptic complex Monge-Ampère equation so that this equation itself emerges as an algebraic consequence. We regard the function in the extended Lax equations as a complex potential. Their differential compatibility condition coincides with the determining equation for the symmetries of the complex Monge-Ampère equation. We shall identify the real and imaginary parts of the potential, which we call partner symmetries, with the translational and dilatational symmetry characteristics, respectively. Then we choose the dilatational symmetry characteristic as the new unknown replacing the Kähler potential. This directly leads to a Legendre transformation. Studying the integrability conditions of the Legendre-transformed system we arrive at a set of linear equations satisfied by a single real potential. This enables us to construct non-invariant solutions of the Legendre transform of the complex Monge-Ampère equation. Using these solutions we obtained explicit Legendre-transformed hyper-Kähler metrics with a anti-self-dual Riemann curvature 2-form that admit no Killing vectors. They satisfy the Einstein field equations with Euclidean signature. We give the detailed derivation of the solution announced earlier and present a new solution with an added parameter. We compare our method of partner symmetries for finding non-invariant solutions to that of Dunajski and Mason who use 'hidden' symmetries for the same purpose.

Unifying the rotational and permutation symmetry of nuclear spin states: Schur-Weyl duality in molecular physics.

PubMed

Schmiedt, Hanno; Jensen, Per; Schlemmer, Stephan

2016-08-21

In modern physics and chemistry concerned with many-body systems, one of the mainstays is identical-particle-permutation symmetry. In particular, both the intra-molecular dynamics of a single molecule and the inter-molecular dynamics associated, for example, with reactive molecular collisions are strongly affected by selection rules originating in nuclear-permutation symmetry operations being applied to the total internal wavefunctions, including nuclear spin, of the molecules involved. We propose here a general tool to determine coherently the permutation symmetry and the rotational symmetry (associated with the group of arbitrary rotations of the entire molecule in space) of molecular wavefunctions, in particular the nuclear-spin functions. Thus far, these two symmetries were believed to be mutually independent and it has even been argued that under certain circumstances, it is impossible to establish a one-to-one correspondence between them. However, using the Schur-Weyl duality theorem we show that the two types of symmetry are inherently coupled. In addition, we use the ingenious representation-theory technique of Young tableaus to represent the molecular nuclear-spin degrees of freedom in terms of well-defined mathematical objects. This simplifies the symmetry classification of the nuclear wavefunction even for large molecules. Also, the application to reactive collisions is very straightforward and provides a much simplified approach to obtaining selection rules.

Unifying the rotational and permutation symmetry of nuclear spin states: Schur-Weyl duality in molecular physics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schmiedt, Hanno; Schlemmer, Stephan; Jensen, Per, E-mail: jensen@uni-wuppertal.de

In modern physics and chemistry concerned with many-body systems, one of the mainstays is identical-particle-permutation symmetry. In particular, both the intra-molecular dynamics of a single molecule and the inter-molecular dynamics associated, for example, with reactive molecular collisions are strongly affected by selection rules originating in nuclear-permutation symmetry operations being applied to the total internal wavefunctions, including nuclear spin, of the molecules involved. We propose here a general tool to determine coherently the permutation symmetry and the rotational symmetry (associated with the group of arbitrary rotations of the entire molecule in space) of molecular wavefunctions, in particular the nuclear-spin functions. Thusmore » far, these two symmetries were believed to be mutually independent and it has even been argued that under certain circumstances, it is impossible to establish a one-to-one correspondence between them. However, using the Schur-Weyl duality theorem we show that the two types of symmetry are inherently coupled. In addition, we use the ingenious representation-theory technique of Young tableaus to represent the molecular nuclear-spin degrees of freedom in terms of well-defined mathematical objects. This simplifies the symmetry classification of the nuclear wavefunction even for large molecules. Also, the application to reactive collisions is very straightforward and provides a much simplified approach to obtaining selection rules.« less

Dimensionality Controlled Octahedral Symmetry-Mismatch and Functionalities in Epitaxial LaCoO₃/SrTiO₃ Heterostructures.

PubMed

Qiao, Liang; Jang, Jae Hyuck; Singh, David J; Gai, Zheng; Xiao, Haiyan; Mehta, Apurva; Vasudevan, Rama K; Tselev, Alexander; Feng, Zhenxing; Zhou, Hua; Li, Sean; Prellier, Wilfrid; Zu, Xiaotao; Liu, Zijiang; Borisevich, Albina; Baddorf, Arthur P; Biegalski, Michael D

2015-07-08

Epitaxial strain provides a powerful approach to manipulate physical properties of materials through rigid compression or extension of their chemical bonds via lattice-mismatch. Although symmetry-mismatch can lead to new physics by stabilizing novel interfacial structures, challenges in obtaining atomic-level structural information as well as lack of a suitable approach to separate it from the parasitical lattice-mismatch have limited the development of this field. Here, we present unambiguous experimental evidence that the symmetry-mismatch can be strongly controlled by dimensionality and significantly impact the collective electronic and magnetic functionalities in ultrathin perovskite LaCoO3/SrTiO3 heterojunctions. State-of-art diffraction and microscopy reveal that symmetry breaking dramatically modifies the interfacial structure of CoO6 octahedral building-blocks, resulting in expanded octahedron volume, reduced covalent screening, and stronger electron correlations. Such phenomena fundamentally alter the electronic and magnetic behaviors of LaCoO3 thin-films. We conclude that for epitaxial systems, correlation strength can be tuned by changing orbital hybridization, thus affecting the Coulomb repulsion, U, instead of by changing the band structure as the common paradigm in bulks. These results clarify the origin of magnetic ordering for epitaxial LaCoO3 and provide a route to manipulate electron correlation and magnetic functionality by orbital engineering at oxide heterojunctions.

Conservation laws for waves on a string from isometries and conformal isometries of the Minkowski metric

NASA Astrophysics Data System (ADS)

Miller, Brandon; Menon, Balraj

Noether's theorems describe the interplay between variational symmetries (symmetries of the action functional) and local conservation laws admitted by a physical system. In Lagrangian field theories defined on a differentiable manifold  endowed with a metric g, the variational symmetries are intimately tied to the isometries of the metric g. We highlight this connection by relating the variational symmetries of waves on a string to the isometries and conformal isometries of the Minkowski metric. The associated local conservation laws and conserved quantities for this physical system are determined and their physical significance discussed. The geometric nature of these conservation laws are further elucidated by discussing their Poisson bracket formulation in the Hamiltonian framework. This work was partially supported by the UCA Robert Noyce Scholars Program.

Symmetries of hyper-Kähler (or Poisson gauge field) hierarchy

NASA Astrophysics Data System (ADS)

Takasaki, K.

1990-08-01

Symmetry properties of the space of complex (or formal) hyper-Kähler metrics are studied in the language of hyper-Kähler hierarchies. The construction of finite symmetries is analogous to the theory of Riemann-Hilbert transformations, loop group elements now taking values in a (pseudo-) group of canonical transformations of a simplectic manifold. In spite of their highly nonlinear and involved nature, infinitesimal expressions of these symmetries are shown to have a rather simple form. These infinitesimal transformations are extended to the Plebanski key functions to give rise to a nonlinear realization of a Poisson loop algebra. The Poisson algebra structure turns out to originate in a contact structure behind a set of symplectic structures inherent in the hyper-Kähler hierarchy. Possible relations to membrane theory are briefly discussed.

Rational assembly of nanoparticle superlattices with designed lattice symmetries

DOEpatents

Gang, Oleg; Lu, Fang; Tagawa, Miho

2017-09-05

A method for lattice design via multivalent linkers (LDML) is disclosed that introduces a rationally designed symmetry of connections between particles in order to achieve control over the morphology of their assembly. The method affords the inclusion of different programmable interactions within one linker that allow an assembly of different types of particles. The designed symmetry of connections is preferably provided utilizing DNA encoding. The linkers may include fabricated "patchy" particles, DNA scaffold constructs and Y-shaped DNA linkers, anisotropic particles, which are preferably functionalized with DNA, multimeric protein-DNA complexes, and particles with finite numbers of DNA linkers.

Flat connections in open string mirror symmetry

NASA Astrophysics Data System (ADS)

Alim, Murad; Hecht, Michael; Jockers, Hans; Mayr, Peter; Mertens, Adrian; Soroush, Masoud

2012-06-01

We study a flat connection defined on the open-closed deformation space of open string mirror symmetry for type II compactifications on Calabi-Yau threefolds with D-branes. We use flatness and integrability conditions to define distinguished flat coordinates and the superpotential function at an arbitrary point in the open-closed deformation space. Integrability conditions are given for concrete deformation spaces with several closed and open string deformations. We study explicit examples for expansions around different limit points, including orbifold Gromov-Witten invariants, and brane configurations with several brane moduli. In particular, the latter case covers stacks of parallel branes with non-Abelian symmetry.

Conformal standard model with an extended scalar sector

NASA Astrophysics Data System (ADS)

Latosinski, Adam; Lewandowski, Adrian; Meissner, Krzysztof A.; Nicolai, Hermann

2015-10-01

We present an extended version of the Conformal Standard Model (characterized by the absence of any new intermediate scales between the electroweak scale and the Planck scale) with an enlarged scalar sector coupling to right-chiral neutrinos. The scalar potential and the Yukawa couplings involving only right-chiral neutrinos are invariant under a new global symmetry SU(3) N that complements the standard U(1) B-L symmetry, and is broken explicitly only by the Yukawa interaction, of order O (10-6), coupling right-chiral neutrinos and the electroweak lepton doublets. We point out four main advantages of this enlargement, namely: (1) the economy of the (non-supersymmetric) Standard Model, and thus its observational success, is preserved; (2) thanks to the enlarged scalar sector the RG improved one-loop effective potential is everywhere positive with a stable global minimum, thereby avoiding the notorious instability of the Standard Model vacuum; (3) the pseudo-Goldstone bosons resulting from spontaneous breaking of the SU(3) N symmetry are natural Dark Matter candidates with calculable small masses and couplings; and (4) the Majorana Yukawa coupling matrix acquires a form naturally adapted to leptogenesis. The model is made perturbatively consistent up to the Planck scale by imposing the vanishing of quadratic divergences at the Planck scale (`softly broken conformal symmetry'). Observable consequences of the model occur mainly via the mixing of the new scalars and the standard model Higgs boson.

Symmetry Breaking and the B3LYP Functional

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Hudgins, Douglas M.; Allamandola, Louis J.; Arnold, James O. (Technical Monitor)

1999-01-01

The infrared spectra of six molecules, each of which contains a five-membered ring, and their cations are determined using density functional theory (DFT); both the B3LYP and BP86 functionals are used. The computed results are compared with the experimental spectra. For the neutral molecules, both methods are in good agreement with experiment. Even the Hartree-Fock (HF) approach is qualitatively correct for the neutrals. For the cations, the HF approach fails, as found for other organic ring systems. The B3LYP and BP86 approaches are in good mutual agreement for five of the six cation spectra, and in good agreement with experiment for four of the five cations where the experimental spectra are available. It is only for the fluoranthene cation, where the BP86 and B3LYP functionals yield different results; the BP86 yields the expected C2v symmetry, while the B3LYP approach breaks symmetry. The experimental spectra supports the BP86 spectra over the B3LYP, but the quality of the experimental spectra does not allow a critical evaluation of the accuracy of the BP86 approach for this difficult system.

Combining phase-field crystal methods with a Cahn-Hilliard model for binary alloys

NASA Astrophysics Data System (ADS)

Balakrishna, Ananya Renuka; Carter, W. Craig

2018-04-01

Diffusion-induced phase transitions typically change the lattice symmetry of the host material. In battery electrodes, for example, Li ions (diffusing species) are inserted between layers in a crystalline electrode material (host). This diffusion induces lattice distortions and defect formations in the electrode. The structural changes to the lattice symmetry affect the host material's properties. Here, we propose a 2D theoretical framework that couples a Cahn-Hilliard (CH) model, which describes the composition field of a diffusing species, with a phase-field crystal (PFC) model, which describes the host-material lattice symmetry. We couple the two continuum models via coordinate transformation coefficients. We introduce the transformation coefficients in the PFC method to describe affine lattice deformations. These transformation coefficients are modeled as functions of the composition field. Using this coupled approach, we explore the effects of coarse-grained lattice symmetry and distortions on a diffusion-induced phase transition process. In this paper, we demonstrate the working of the CH-PFC model through three representative examples: First, we describe base cases with hexagonal and square symmetries for two composition fields. Next, we illustrate how the CH-PFC method interpolates lattice symmetry across a diffuse phase boundary. Finally, we compute a Cahn-Hilliard type of diffusion and model the accompanying changes to lattice symmetry during a phase transition process.

Novel symmetries in N=2 supersymmetric quantum mechanical models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Malik, R.P., E-mail: malik@bhu.ac.in; DST-CIMS, Faculty of Science, BHU-Varanasi-221 005; Khare, Avinash, E-mail: khare@iiserpune.ac.in

We demonstrate the existence of a novel set of discrete symmetries in the context of the N=2 supersymmetric (SUSY) quantum mechanical model with a potential function f(x) that is a generalization of the potential of the 1D SUSY harmonic oscillator. We perform the same exercise for the motion of a charged particle in the X–Y plane under the influence of a magnetic field in the Z-direction. We derive the underlying algebra of the existing continuous symmetry transformations (and corresponding conserved charges) and establish its relevance to the algebraic structures of the de Rham cohomological operators of differential geometry. We showmore » that the discrete symmetry transformations of our present general theories correspond to the Hodge duality operation. Ultimately, we conjecture that any arbitrary N=2 SUSY quantum mechanical system can be shown to be a tractable model for the Hodge theory. -- Highlights: •Discrete symmetries of two completely different kinds of N=2 supersymmetric quantum mechanical models have been discussed. •The discrete symmetries provide physical realizations of Hodge duality. •The continuous symmetries provide the physical realizations of de Rham cohomological operators. •Our work sheds a new light on the meaning of the above abstract operators.« less

Emergent Low-Symmetry Phases and Large Property Enhancements in Ferroelectric KNbO 3 Bulk Crystals [Emergent Low-Symmetry Phases with Large Property Enhancement in Ferroelectric KNbO 3 Bulk Crystals

DOE PAGES

Lummen, Tom T. A.; Leung, J.; Kumar, Amit; ...

2017-06-19

The design of new or enhanced functionality in materials is traditionally viewed as requiring the discovery of new chemical compositions through synthesis. Large property enhancements may however also be hidden within already well-known materials, when their structural symmetry is deviated from equilibrium through a small local strain or field. Here, the discovery of enhanced material properties associated with a new metastable phase of monoclinic symmetry within bulk KNbO 3 is reported. This phase is found to coexist with the nominal orthorhombic phase at room temperature, and is both induced by and stabilized with local strains generated by a network ofmore » ferroelectric domain walls. While the local microstructural shear strain involved is only ≈0.017%, the concurrent symmetry reduction results in an optical second harmonic generation response that is over 550% higher at room temperature. Moreover, the meandering walls of the low-symmetry domains also exhibit enhanced electrical conductivity on the order of 1 S m -1. In conclusion, this discovery reveals a potential new route to local engineering of significant property enhancements and conductivity through symmetry lowering in ferroelectric crystals.« less

Spatial and Spin Symmetry Breaking in Semidefinite-Programming-Based Hartree-Fock Theory.

PubMed

Nascimento, Daniel R; DePrince, A Eugene

2018-05-08

The Hartree-Fock problem was recently recast as a semidefinite optimization over the space of rank-constrained two-body reduced-density matrices (RDMs) [ Phys. Rev. A 2014 , 89 , 010502(R) ]. This formulation of the problem transfers the nonconvexity of the Hartree-Fock energy functional to the rank constraint on the two-body RDM. We consider an equivalent optimization over the space of positive semidefinite one-electron RDMs (1-RDMs) that retains the nonconvexity of the Hartree-Fock energy expression. The optimized 1-RDM satisfies ensemble N-representability conditions, and ensemble spin-state conditions may be imposed as well. The spin-state conditions place additional linear and nonlinear constraints on the 1-RDM. We apply this RDM-based approach to several molecular systems and explore its spatial (point group) and spin ( Ŝ 2 and Ŝ 3 ) symmetry breaking properties. When imposing Ŝ 2 and Ŝ 3 symmetry but relaxing point group symmetry, the procedure often locates spatial-symmetry-broken solutions that are difficult to identify using standard algorithms. For example, the RDM-based approach yields a smooth, spatial-symmetry-broken potential energy curve for the well-known Be-H 2 insertion pathway. We also demonstrate numerically that, upon relaxation of Ŝ 2 and Ŝ 3 symmetry constraints, the RDM-based approach is equivalent to real-valued generalized Hartree-Fock theory.

Experimental and first principle studies on electronic structure of BaTiO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sagdeo, Archna, E-mail: archnaj@rrcat.gov.in; Ghosh, Haranath, E-mail: archnaj@rrcat.gov.in; Chakrabarti, Aparna, E-mail: archnaj@rrcat.gov.in

2014-04-24

We have carried out photoemission experiments to obtain valence band spectra of various crystallographic symmetries of BaTiO{sub 3} system which arise as a function of temperature. We also present results of a detailed first principle study of these symmetries of BaTiO{sub 3} using generalized gradient approximation for the exchange-correlation potential. Here we present theoretical results of density of states obtained from DFT based simulations to compare with the experimental valence band spectra. Further, we also perform calculations using post density functional approaches like GGA + U method as well as non-local hybrid exchange-correlation potentials like PBE0, B3LYP, HSE in ordermore » to understand the extent of effect of correlation on band gaps of different available crystallographic symmetries (5 in number) of BaTiO{sub 3}.« less

Probing the symmetry of the potential of localized surface plasmon resonances with phase-shaped electron beams

PubMed Central

Guzzinati, Giulio; Béché, Armand; Lourenço-Martins, Hugo; Martin, Jérôme; Kociak, Mathieu; Verbeeck, Jo

2017-01-01

Plasmonics, the science and technology of the interaction of light with metallic objects, is fundamentally changing the way we can detect, generate and manipulate light. Although the field is progressing swiftly, thanks to the availability of nanoscale manufacturing and analysis methods, fundamental properties such as the plasmonic excitations' symmetries cannot be accessed directly, leading to a partial, sometimes incorrect, understanding of their properties. Here we overcome this limitation by deliberately shaping the wave function of an electron beam to match a plasmonic excitations' symmetry in a modified transmission electron microscope. We show experimentally and theoretically that this offers selective detection of specific plasmon modes within metallic nanoparticles, while excluding modes with other symmetries. This method resembles the widespread use of polarized light for the selective excitation of plasmon modes with the advantage of locally probing the response of individual plasmonic objects and a far wider range of symmetry selection criteria. PMID:28401942

Superintegrability of the Fock-Darwin system

NASA Astrophysics Data System (ADS)

Drigho-Filho, E.; Kuru, Ş.; Negro, J.; Nieto, L. M.

2017-08-01

The Fock-Darwin system is analyzed from the point of view of its symmetry properties in the quantum and classical frameworks. The quantum Fock-Darwin system is known to have two sets of ladder operators, a fact which guarantees its solvability. We show that for rational values of the quotient of two relevant frequencies, this system is superintegrable, the quantum symmetries being responsible for the degeneracy of the energy levels. These symmetries are of higher order and close a polynomial algebra. In the classical case, the ladder operators are replaced by ladder functions and the symmetries by constants of motion. We also prove that the rational classical system is superintegrable and its trajectories are closed. The constants of motion are also generators of symmetry transformations in the phase space that have been integrated for some special cases. These transformations connect different trajectories with the same energy. The coherent states of the quantum superintegrable system are found and they reproduce the closed trajectories of the classical one.

Non-B-Form DNA Is Enriched at Centromeres

PubMed Central

Henikoff, Steven

2018-01-01

Abstract Animal and plant centromeres are embedded in repetitive “satellite” DNA, but are thought to be epigenetically specified. To define genetic characteristics of centromeres, we surveyed satellite DNA from diverse eukaryotes and identified variation in <10-bp dyad symmetries predicted to adopt non-B-form conformations. Organisms lacking centromeric dyad symmetries had binding sites for sequence-specific DNA-binding proteins with DNA-bending activity. For example, human and mouse centromeres are depleted for dyad symmetries, but are enriched for non-B-form DNA and are associated with binding sites for the conserved DNA-binding protein CENP-B, which is required for artificial centromere function but is paradoxically nonessential. We also detected dyad symmetries and predicted non-B-form DNA structures at neocentromeres, which form at ectopic loci. We propose that centromeres form at non-B-form DNA because of dyad symmetries or are strengthened by sequence-specific DNA binding proteins. This may resolve the CENP-B paradox and provide a general basis for centromere specification. PMID:29365169

Soliton-cnoidal interactional wave solutions for the reduced Maxwell-Bloch equations

NASA Astrophysics Data System (ADS)

Huang, Li-Li; Qiao, Zhi-Jun; Chen, Yong

2018-02-01

Based on nonlocal symmetry method, localized excitations and interactional solutions are investigated for the reduced Maxwell-Bloch equations. The nonlocal symmetries of the reduced Maxwell-Bloch equations are obtained by the truncated Painleve expansion approach and the Mobious invariant property. The nonlocal symmetries are localized to a prolonged system by introducing suitable auxiliary dependent variables. The extended system can be closed and a novel Lie point symmetry system is constructed. By solving the initial value problems, a new type of finite symmetry transformations is obtained to derive periodic waves, Ma breathers and breathers travelling on the background of periodic line waves. Then rich exact interactional solutions are derived between solitary waves and other waves including cnoidal waves, rational waves, Painleve waves, and periodic waves through similarity reductions. In particular, several new types of localized excitations including rogue waves are found, which stem from the arbitrary function generated in the process of similarity reduction. By computer numerical simulation, the dynamics of these localized excitations and interactional solutions are discussed, which exhibit meaningful structures.

Emergence of homeostasis and “noise imprinting” in an evolution model

PubMed Central

Stern, Michael D.

1999-01-01

Homeostasis, the creation of a stabilized internal milieu, is ubiquitous in biological evolution, despite the entropic cost of excluding noise information from a region. The advantages of stability seem self evident, but the alternatives are not so clear. This issue was studied by means of numerical experiments on a simple evolution model: a population of Boolean network “organisms” selected for performance of a curve-fitting task while subjected to noise. During evolution, noise sensitivity increased with fitness. Noise exclusion evolved spontaneously, but only if the noise was sufficiently unpredictable. Noise that was limited to one or a few stereotyped patterns caused symmetry breaking that prevented noise exclusion. Instead, the organisms incorporated the noise into their function at little cost in ultimate fitness and became totally noise dependent. This “noise imprinting” suggests caution when interpreting apparent adaptations seen in nature. If the noise was totally random from generation to generation, noise exclusion evolved reliably and irreversibly, but if the noise was correlated over several generations, maladaptive selection of noise-dependent traits could reverse noise exclusion, with catastrophic effect on population fitness. Noise entering the selection process rather than the organism had a different effect: adaptive evolution was totally abolished above a critical noise amplitude, in a manner resembling a thermodynamic phase transition. Evolutionary adaptation to noise involves the creation of a subsystem screened from noise information but increasingly vulnerable to its effects. Similar considerations may apply to information channeling in human cultural evolution. PMID:10485897

Geometric interpretations of the Discrete Fourier Transform (DFT)

NASA Technical Reports Server (NTRS)

Campbell, C. W.

1984-01-01

One, two, and three dimensional Discrete Fourier Transforms (DFT) and geometric interpretations of their periodicities are presented. These operators are examined for their relationship with the two sided, continuous Fourier transform. Discrete or continuous transforms of real functions have certain symmetry properties. The symmetries are examined for the one, two, and three dimensional cases. Extension to higher dimension is straight forward.

Quantitative Three-Dimensional Ultrasound Analysis of Tongue Protrusion, Grooving and Symmetry: Data from 12 Normal Speakers and a Partial Glossectomee

ERIC Educational Resources Information Center

Bressmann, Tim; Thind, Parveen; Uy, Catherine; Bollig, Carmen; Gilbert, Ralph W.; Irish, Jonathan C.

2005-01-01

The functional determinants for a good speech outcome after a partial tongue resection and reconstruction are not well established. The purpose of the present study was to assess the protrusion, grooving and symmetry of the tongue during sustained speech sound production using three-dimensional ultrasound. The participants were twelve normal…

Conditional symmetries in axisymmetric quantum cosmologies with scalar fields and the fate of the classical singularities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zampeli, Adamantia; Pailas, Theodoros; Terzis, Petros A.

2016-05-01

In this paper, the classical and quantum solutions of some axisymmetric cosmologies coupled to a massless scalar field are studied in the context of minisuperspace approximation. In these models, the singular nature of the Lagrangians entails a search for possible conditional symmetries. These have been proven to be the simultaneous conformal symmetries of the supermetric and the superpotential. The quantization is performed by adopting the Dirac proposal for constrained systems, i.e. promoting the first-class constraints to operators annihilating the wave function. To further enrich the approach, we follow [1] and impose the operators related to the classical conditional symmetries onmore » the wave function. These additional equations select particular solutions of the Wheeler-DeWitt equation. In order to gain some physical insight from the quantization of these cosmological systems, we perform a semiclassical analysis following the Bohmian approach to quantum theory. The generic result is that, in all but one model, one can find appropriate ranges of the parameters, so that the emerging semiclassical geometries are non-singular. An attempt for physical interpretation involves the study of the effective energy-momentum tensor which corresponds to an imperfect fluid.« less

On gauge independence for gauge models with soft breaking of BRST symmetry

NASA Astrophysics Data System (ADS)

Reshetnyak, Alexander

2014-12-01

A consistent quantum treatment of general gauge theories with an arbitrary gauge-fixing in the presence of soft breaking of the BRST symmetry in the field-antifield formalism is developed. It is based on a gauged (involving a field-dependent parameter) version of finite BRST transformations. The prescription allows one to restore the gauge-independence of the effective action at its extremals and therefore also that of the conventional S-matrix for a theory with BRST-breaking terms being additively introduced into a BRST-invariant action in order to achieve a consistency of the functional integral. We demonstrate the applicability of this prescription within the approach of functional renormalization group to the Yang-Mills and gravity theories. The Gribov-Zwanziger action and the refined Gribov-Zwanziger action for a many-parameter family of gauges, including the Coulomb, axial and covariant gauges, are derived perturbatively on the basis of finite gauged BRST transformations starting from Landau gauge. It is proved that gauge theories with soft breaking of BRST symmetry can be made consistent if the transformed BRST-breaking terms satisfy the same soft BRST symmetry breaking condition in the resulting gauge as the untransformed ones in the initial gauge, and also without this requirement.

Structure and Symmetry of Ground States of Colloidal Clusters

NASA Astrophysics Data System (ADS)

Klein, Ellen D.; Rogers, W. Benjamin; Manoharan, Vinothan N.

We experimentally study colloidal clusters consisting of 6 to 100 spherical particles bound together with short range, DNA-mediated attractions. These clusters are a model system for understanding colloidal self-assembly and dynamics, since the positions and motion of all particles can be observed in real space. For 10 particles and fewer, the ground states are degenerate, and, as shown in previous work, the probabilities of observing specific clusters depend primarily on their rotational entropy, which is determined by symmetry. Thus less symmetric structures are more frequently observed. However, for larger numbers of particles the ground states appear to be subsets of close-packed lattices, which tend to have higher symmetry. To understand how this transition occurs as a function of the number of particles, we coat colloidal particles with complementary DNA strands that induce a short-range, temperature-dependent interparticle attraction. We then assemble and anneal an ensemble of clusters with 10 or more particles. We characterize the number of apparent ground states, their symmetries, and their probabilities as a function of the size of the cluster using confocal microscopy. This work is supported by NSF DMR-1306410. This material is based upon work supported by the National Science Foundation Graduate Research Fellowship Program.

Spin rotational symmetry breaking by orbital current patterns in two-leg Cu-O Hubbard ladders

NASA Astrophysics Data System (ADS)

Chudzinski, Piotr; Gabay, Marc; Giamarchi, Thierry

2010-03-01

In the weak-coupling limit, we study, as a function of doping, two-leg ladders with a unit cell containing both Cu and O atoms. For purely repulsive interactions, using bosonization and a novel RG scheme, we find that in a broad region of the phase diagram, the ground state consists of a pattern of orbital currents (OCP) defined on the top of an incommensurate density wave. The internal symmetry of the OCP is specific for the ladder structure, different than the ones suggested up to now for 2D cuprates. We focus on this OCP and look for measurable signals of its existence: we compute magnetic fields induced within the ladder and we check what kind of changes in the phase diagram one may expect due to SU(2) spin-rotational symmetry breaking. We also investigate a single impurity problem (incl. OCP): we discuss if Kondo physics is at play, and make qualitative predictions about the nature of impurity backscattering. This enables us to show the influence of SU(2) symmetry breaking on conductivity. We estimate the value of gap opened due to the OCP, give analytic expressions for correlation functions and discuss magnetic properties of a new phase.

First-Principles Momentum-Dependent Local Ansatz Wavefunction and Momentum Distribution Function Bands of Iron

NASA Astrophysics Data System (ADS)

Kakehashi, Yoshiro; Chandra, Sumal

2016-04-01

We have developed a first-principles local ansatz wavefunction approach with momentum-dependent variational parameters on the basis of the tight-binding LDA+U Hamiltonian. The theory goes beyond the first-principles Gutzwiller approach and quantitatively describes correlated electron systems. Using the theory, we find that the momentum distribution function (MDF) bands of paramagnetic bcc Fe along high-symmetry lines show a large deviation from the Fermi-Dirac function for the d electrons with eg symmetry and yield the momentum-dependent mass enhancement factors. The calculated average mass enhancement m*/m = 1.65 is consistent with low-temperature specific heat data as well as recent angle-resolved photoemission spectroscopy (ARPES) data.

Accuracy of Td-DFT in the Ultraviolet and Circular Dichroism Spectra of Deoxyguanosine and Uridine.

PubMed

Miyahara, Tomoo; Nakatsuji, Hiroshi

2018-01-11

Accuracy of the time-dependent density functional theory (Td-DFT) was examined for the ultraviolet (UV) and circular dichroism (CD) spectra of deoxyguanosine (dG) and uridine, using 11 different DFT functionals and two different basis sets. The Td-DFT results of the UV and CD spectra were strongly dependent on the functionals used. The basis-set dependence was observed only for the CD spectral calculations. For the UV spectra, the B3LYP and PBE0 functionals gave relatively good results. For the CD spectra, the B3LYP and PBE0 with 6-311G(d,p) basis gave relatively permissible result only for dG. The results of other functionals were difficult to be used for the studies of the UV and CD spectra, though the symmetry adapted cluster-configuration interaction (SAC-CI) method reproduced well the experimental spectra of these molecules. To obtain valuable information from the theoretical calculations of the UV and CD spectra, the theoretical tool must be able to reproduce correctly both of the intensities and peak positions of the UV and CD spectra. Then, we can analyze the reasons of the changes of the intensity and/or the peak position to clarify the chemistry involved. It is difficult to recommend Td-DFT as such tools of science, at least from the examinations using dG and uridine.

Evolution of Perianth and Stamen Characteristics with Respect to Floral Symmetry in Ranunculales

PubMed Central

Damerval, Catherine; Nadot, Sophie

2007-01-01

Background and Aims Floral symmetry presents two main states in angiosperms, namely polysymmetry and monosymmetry. Monosymmetry is thought to have evolved several times independently from polysymmetry, possibly in co-adaptation with specialized pollinators. Monosymmetry commonly refers to the perianth, even though associated androecium modifications have been reported. The evolution of perianth symmetry is examined with respect to traits of flower architecture in the Ranunculales, the sister group to all other eudicots, which present a large diversity of floral forms. Methods Characters considered were perianth merism, calyx, corolla and androecium symmetry, number of stamens and spurs. Character evolution was optimized on a composite phylogenetic tree of Ranunculales using maximum parsimony. Key Results The ancestral state for merism could not be inferred because the basalmost Eupteleaceae lack a perianth and have a variable number of stamens. The Papaveraceae are dimerous, and the five other families share a common trimerous ancestor. Shifts from trimery to dimery (or reverse) are observed. Pentamery evolved in Ranunculaceae. Ranunculales except Eupteleaceae, present a polysymmetric ancestral state. Monosymmetry evolved once within Papaveraceae, Ranunculaceae and Menispermaceae (female flowers only). Oligandry is the ancestral state for all Ranunculales, and polyandry evolved several times independently, in Papaveraceae, Menispermaceae, Berberidaceae and Ranunculaceae, with two reversions to oligandry in the latter. The ancestral state for androecium symmetry is ambiguous for the Ranunculales, while polysymmetry evolved immediately after the divergence of Eupteleaceae. A disymmetric androecium evolved in Papaveraceae. The ancestral state for spurs is none. Multiple spurs evolved in Papaveraceae, Berberidaceae and Ranunculaceae, and single spurs occur in Papaveraceae and Ranunculaceae. Conclusions The evolution of symmetry appears disconnected from changes in merism and stamen number, although monosymmetry never evolved in the context of an open ground plan. In bisexual species, monosymmetry evolved coincidently with single spurs, allowing us to propose an evolutionary scenario for Papaveraceae. PMID:17428835

Quantum phase transitions between a class of symmetry protected topological states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsui, Lokman; Jiang, Hong-Chen; Lu, Yuan-Ming

2015-07-01

The subject of this paper is the phase transition between symmetry protected topological states (SPTs). We consider spatial dimension d and symmetry group G so that the cohomology group, Hd+1(G,U(1)), contains at least one Z2n or Z factor. We show that the phase transition between the trivial SPT and the root states that generate the Z2n or Z groups can be induced on the boundary of a (d+1)-dimensional View the MathML source-symmetric SPT by a View the MathML source symmetry breaking field. Moreover we show these boundary phase transitions can be “transplanted” to d dimensions and realized in lattice modelsmore » as a function of a tuning parameter. The price one pays is for the critical value of the tuning parameter there is an extra non-local (duality-like) symmetry. In the case where the phase transition is continuous, our theory predicts the presence of unusual (sometimes fractionalized) excitations corresponding to delocalized boundary excitations of the non-trivial SPT on one side of the transition. This theory also predicts other phase transition scenarios including first order transition and transition via an intermediate symmetry breaking phase.« less

Quantum phase transitions between a class of symmetry protected topological states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsui, Lokman; Jiang, Hong -Chen; Lu, Yuan -Ming

2015-04-30

The subject of this paper is the phase transition between symmetry protected topological states (SPTs). We consider spatial dimension d and symmetry group G so that the cohomology group, H d+1(G,U(1)), contains at least one Z 2n or Z factor. We show that the phase transition between the trivial SPT and the root states that generate the Z 2n or Z groups can be induced on the boundary of a (d+1)-dimensional G x Z T 2-symmetric SPT by a Z T 2 symmetry breaking field. Moreover we show these boundary phase transitions can be “transplanted” to d dimensions and realizedmore » in lattice models as a function of a tuning parameter. The price one pays is for the critical value of the tuning parameter there is an extra non-local (duality-like) symmetry. In the case where the phase transition is continuous, our theory predicts the presence of unusual (sometimes fractionalized) excitations corresponding to delocalized boundary excitations of the non-trivial SPT on one side of the transition. This theory also predicts other phase transition scenarios including first order transition and transition via an intermediate symmetry breaking phase.« less

On the dynamical and geometrical symmetries of Keplerian motion

NASA Astrophysics Data System (ADS)

Wulfman, Carl E.

2009-05-01

The dynamical symmetries of classical, relativistic and quantum-mechanical Kepler systems are considered to arise from geometric symmetries in PQET phase space. To establish their interconnection, the symmetries are related with the aid of a Lie-algebraic extension of Dirac's correspondence principle, a canonical transformation containing a Cunningham-Bateman inversion, and a classical limit involving a preliminary canonical transformation in ET space. The Lie-algebraic extension establishes the conditions under which the uncertainty principle allows the local dynamical symmetry of a quantum-mechanical system to be the same as the geometrical phase-space symmetry of its classical counterpart. The canonical transformation converts Poincaré-invariant free-particle systems into ISO(3,1) invariant relativistic systems whose classical limit produces Keplerian systems. Locally Cartesian relativistic PQET coordinates are converted into a set of eight conjugate position and momentum coordinates whose classical limit contains Fock projective momentum coordinates and the components of Runge-Lenz vectors. The coordinate systems developed via the transformations are those in which the evolution and degeneracy groups of the classical system are generated by Poisson-bracket operators that produce ordinary rotation, translation and hyperbolic motions in phase space. The way in which these define classical Keplerian symmetries and symmetry coordinates is detailed. It is shown that for each value of the energy of a Keplerian system, the Poisson-bracket operators determine two invariant functions of positions and momenta, which together with its regularized Hamiltonian, define the manifold in six-dimensional phase space upon which motions evolve.

Symmetry and electronic structure of noble-metal nanoparticles and the role of relativity.

PubMed

Häkkinen, Hannu; Moseler, Michael; Kostko, Oleg; Morgner, Nina; Hoffmann, Margarita Astruc; von Issendorff, Bernd

2004-08-27

We present high resolution UV-photoelectron spectra of cold mass selected Cun-, Agn-, and Aun- with n=53-58. The observed electron density of states is not the expected simple electron shell structure, but is strongly influenced by electron-lattice interactions. Only Cu55- and Ag55- exhibit highly degenerate states. This is a direct consequence of their icosahedral symmetry, as is confirmed by density functional theory calculations. Neighboring sizes exhibit perturbed electronic structures, as they are formed by removal or addition of atoms to the icosahedron and therefore have lower symmetries. Gold clusters in the same size range show completely different spectra with almost no degeneracy, which indicates that they have structures of much lower symmetry. This behavior is related to strong relativistic bonding effects in gold, as demonstrated by ab initio calculations for Au55-.

Questions on universal constants and four-dimensional symmetry from a broad viewpoint. I

NASA Technical Reports Server (NTRS)

Hsu, J. P.

1983-01-01

It is demonstrated that there is a flexibility in clock synchronizations and that four-dimensional symmetry framework can be viewed broadly. The true universality of basic constants is discussed, considering a class of measurement processes based on the velocity = distance/time interval, which always yields some number when used by an observer. The four-dimensional symmetry framework based on common time for all observers is formulated, and related processes of measuring light speed are discussed. Invariant 'action functions' for physical laws in the new four-dimensional symmetry framework with the common time are established to discuss universal constants. Truly universal constants are demonstrated, and it is shown that physics in this new framework and in special relativity are equivalent as far as one-particle systems and the S-matrix in field theories are concerned.

Tunable-φ Josephson junction with a quantum anomalous Hall insulator

NASA Astrophysics Data System (ADS)

Sakurai, Keimei; Ikegaya, Satoshi; Asano, Yasuhiro

2017-12-01

We theoretically study the Josephson current in a superconductor/quantum anomalous Hall insulator/superconductor junction by using the lattice Green function technique. When an in-plane external Zeeman field is applied to the quantum anomalous Hall insulator, the Josephson current J flows without a phase difference across the junction θ . The phase shift φ appearing in the current-phase relationship J ∝sin(θ -φ ) is proportional to the amplitude of Zeeman fields and depends on the direction of Zeeman fields. A phenomenological analysis of the Andreev reflection processes explains the physical origin of φ . In a quantum anomalous Hall insulator, time-reversal symmetry and mirror-reflection symmetry are broken simultaneously. However, magnetic mirror-reflection symmetry is preserved. Such characteristic symmetry properties enable us to have a tunable φ junction with a quantum Hall insulator.

Bose-Einstein condensation, spontaneous symmetry breaking, and gauge theories

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kapusta, J.I.

1981-07-15

Bosonic chemical potentials for a variety of relativistic field theories are introduced via the methods of functional integrals with the aim of studying the relationship between Bose-Einstein condensation and spontaneous symmetry breaking. The models studied include the noninteracting and the self-interacting charged scalar field, scalar electrodynamics and the Higgs model, and the Weinberg-Salam model. In general the chemical potential acts as an effective symmetry-breaking parameter although the phase diagrams for the two cases (m/sup 2/<0 and m/sup 2/>0) look very different. It is found that the symmetry-restoring temperature in the Weinberg-Salam model increases with increasing electric charge density. Finally, themore » analysis of Jakobsen, Kon, and Segal of a conserved isotropic total angular momentum for the cosmic background radiation is shown to be erroneous.« less

Effects of body-weight supported treadmill training on kinetic symmetry in persons with chronic stroke.

PubMed

Combs, Stephanie A; Dugan, Eric L; Ozimek, Elicia N; Curtis, Amy B

2012-11-01

The purpose was to examine changes in kinetic symmetry in persons with chronic stroke immediately and 6-months after body-weight supported treadmill training. Fifteen participants at least six-months post stroke and able to ambulate between 0.4 and 0.8m/s and 20 participants without neurological conditions completed all phases of the study and were included in the analysis. The non-disabled group served as a comparison for describing changes in kinetic symmetry. The stroke group completed 24 sessions of body-weight supported treadmill training over 8-weeks with 20 minutes of total walking per session. Bilateral 3-dimensional motion analysis and gait speed were assessed 1-week before training (pre-test), 1-week after training (post-test) and 6-months after training (retention) in a repeated measures design. Relative propulsion of the paretic leg and relative positive work of the hip, knee and ankle joints of both legs were calculated to evaluate symmetry of kinetic forces. Statistically significant differences in relative propulsion and positive joint work within the paretic and non-paretic legs were not found over time. The stroke group significantly improved gait speed from pre- to post-test (p=.001) and pre-test to retention (p=.008). In comparison to the non-disabled group, forces produced by the stroke group were asymmetrical demonstrating compensatory adaptation. Although the participants with chronic stroke walked faster after body-weight supported treadmill training, the relative percentages of propulsion and positive work remained unchanged. These findings suggest that the increase in speed was likely due to strengthening existing compensatory strategies rather than through recovery of normal kinetic symmetry. Copyright © 2012 Elsevier Ltd. All rights reserved.

Relationships of Muscle Function and Subjective Knee Function in Patients After ACL Reconstruction.

PubMed

Bodkin, Stephan; Goetschius, John; Hertel, Jay; Hart, Joe

2017-07-01

After anterior cruciate ligament reconstruction (ACLR), relationships between objective measures of muscle function and patient-reported outcomes may change over time. Examining these measures at different time frames after surgery may help develop individualized approaches to improve post-ALCR analysis. To examine the associations between subjective knee function and lower-extremity muscle function in individual patients at various time points after ACLR. Descriptive laboratory study. Fifty-one participants who underwent primary, unilateral ACLR (15 males, 36 females; mean age, 22.9 ± 4.5 years; mean height, 172.4 ± 10.1 cm; mean weight, 68.7 ± 13.1 kg) were separated into 3 groups depending on time since surgery (early, <2 years; middle, 2-5 years; late, >5 years). Subjective knee function was quantified using the International Knee Documentation Committee (IKDC) subjective knee form and the Knee injury and Osteoarthritis Outcome Score (KOOS). Isometric knee extension and flexion strength were collected at 90 deg/s. Single-leg hop performance was measured using the single hop, triple hop, cross-over hop, and 6-m timed hop. Coefficient correlations were calculated between subjective knee function and objective measures of muscle function for each group. The early group demonstrated moderate correlations between the KOOS and unilateral measures of flexion peak torque ( r = 0.514, P = .035) and flexion power ( r = 0.54, P = .027). The middle group demonstrated the strongest correlations between the KOOS and symmetry measures of the single hop ( r = 0.69, P = .002) and extension work ( r = 0.71, P = .002) as well as unilateral measures of the triple hop ( r = 0.52, P = .034) and extension work ( r = 0.66, P = .004). The late group demonstrated strong correlations between the 6-m timed hop symmetry and the IKDC ( r = 0.716, P = .001) and KOOS ( r = 0.71, P = .001). Patients with a post-ACLR status of less than 2 years exhibited stronger relationships with unilateral strength measures to subjective function; graft type was found to change these relationships. Patients at 2 to 5 years postsurgery demonstrated relationships with both unilateral and symmetry measures of muscle function to subjective function. Patients who were more than 5 years after ACLR exhibited strong associations between hopping symmetry and subjective function. Future clinical guidelines for patients after ACLR may need to consider time since surgery as a potential factor.

EFFECTS OF THE GENIUM MICROPROCESSOR KNEE SYSTEM ON KNEE MOMENT SYMMETRY DURING HILL WALKING.

PubMed

Highsmith, M Jason; Klenow, Tyler D; Kahle, Jason T; Wernke, Matthew M; Carey, Stephanie L; Miro, Rebecca M; Lura, Derek J

2016-09-01

Use of the Genium microprocessor knee (MPK) system reportedly improves knee kinematics during walking and other functional tasks compared to other MPK systems. This improved kinematic pattern was observed when walking on different hill conditions and at different speeds. Given the improved kinematics associated with hill walking while using the Genium, a similar improvement in the symmetry of knee kinetics is also feasible. The purpose of this study was to determine if Genium MPK use would reduce the degree of asymmetry (DoA) of peak stance knee flexion moment compared to the C-Leg MPK in transfemoral amputation (TFA) patients. This study used a randomized experimental crossover of TFA patients using Genium and C-Leg MPKs ( n = 20). Biomechanical gait analysis by 3D motion tracking with floor mounted force plates of TFA patients ambulating at different speeds on 5° ramps was completed. Knee moment DoA was significantly different between MPK conditions in the slow and fast uphill as well as the slow and self-selected downhill conditions. In a sample of high-functioning TFA patients, Genium knee system accommodation and use improved knee moment symmetry in slow speed walking up and down a five degree ramp compared with C-Leg. Additionally, the Genium improved knee moment symmetry when walking downhill at comfortable speed. These results likely have application in other patients who could benefit from more consistent knee function, such as older patients and others who have slower walking speeds.

Structural aspects of Lorentz-violating quantum field theory

NASA Astrophysics Data System (ADS)

Cambiaso, M.; Lehnert, R.; Potting, R.

2018-01-01

In the last couple of decades the Standard Model Extension has emerged as a fruitful framework to analyze the empirical and theoretical extent of the validity of cornerstones of modern particle physics, namely, of Special Relativity and of the discrete symmetries C, P and T (or some combinations of these). The Standard Model Extension allows to contrast high-precision experimental tests with posited alterations representing minute Lorentz and/or CPT violations. To date no violation of these symmetry principles has been observed in experiments, mostly prompted by the Standard-Model Extension. From the latter, bounds on the extent of departures from Lorentz and CPT symmetries can be obtained with ever increasing accuracy. These analyses have been mostly focused on tree-level processes. In this presentation I would like to comment on structural aspects of perturbative Lorentz violating quantum field theory. I will show that some insight coming from radiative corrections demands a careful reassessment of perturbation theory. Specifically I will argue that both the standard renormalization procedure as well as the Lehmann-Symanzik-Zimmermann reduction formalism need to be adapted given that the asymptotic single-particle states can receive quantum corrections from Lorentz-violating operators that are not present in the original Lagrangian.

Dislocation Onset and Glide in Carbon Nanotubes under Torsion

NASA Astrophysics Data System (ADS)

Dumitrica, Traian; Zhang, Dong-Bo; James, Richard

2009-03-01

The torsional plastic response of carbon nanotubes is comprehensively described in the objective molecular dynamics framework [1-3]. It is shown that an (n,m) tube is prone to slip along a nearly-axial helical path, which introduces a distinct (+1,-1) change in the wrapping index. The low energy realization occurs without loss of mass, via nucleation of a 5-7-7-5 dislocation dipole, followed by a nearly-axial glide of the 5-7 dislocation. The onset of plasticity depends not only on chirality but also on handedness. For a given handedness of the applied twist, chiral tubes of opposed handedness are most susceptible to yield. A right-handed applied twist on an armchair (zig-zag) tube leads to a right- (left-) handed tube. [4pt] [1] T. Dumitrica and R.D. James, Objective Molecular Dynamics, Journal of the Mechanics and Physics of Solids 55, 2206 (2007). [0pt] [2] D.-B. Zhang, M. Hua, and T. Dumitrica, Stability of Polycrystalline and Wurtzite Si Nanowires via Symmetry-Adapted Tight-Binding Objective Molecular Dynamics, Journal of Chemical Physics 128, 084104 (2008). [0pt] [3] D.-B. Zhang and T. Dumitrica, Elasticity of Ideal Single-Walled Carbon Nanotubes via Symmetry-Adapted Tight-Binding Objective Modeling, Applied Physics Letters 93, 031919 (2008).

Characterization of Visual Function, Interocular Variability and Progression Using Static Perimetry-Derived Metrics in RPGR-Associated Retinopathy.

PubMed

Tee, James J L; Yang, Yesa; Kalitzeos, Angelos; Webster, Andrew; Bainbridge, James; Weleber, Richard G; Michaelides, Michel

2018-05-01

To characterize bilateral visual function, interocular variability and progression by using static perimetry-derived volumetric and pointwise metrics in subjects with retinitis pigmentosa associated with mutations in the retinitis pigmentosa GTPase regulator (RPGR) gene. This was a prospective longitudinal observational study of 47 genetically confirmed subjects. Visual function was assessed with ETDRS and Pelli-Robson charts; and Octopus 900 static perimetry using a customized, radially oriented 185-point grid. Three-dimensional hill-of-vision topographic models were produced and interrogated with the Visual Field Modeling and Analysis software to obtain three volumetric metrics: VTotal, V30, and V5. These were analyzed together with Octopus mean sensitivity values. Interocular differences were assessed with the Bland-Altman method. Metric-specific exponential decline rates were calculated. Baseline symmetry was demonstrated by relative interocular difference values of 1% for VTotal and 8% with V30. Degree of symmetry varied between subjects and was quantified with the subject percentage interocular difference (SPID). SPID was 16% for VTotal and 17% for V30. Interocular symmetry in progression was greatest when quantified by VTotal and V30, with 73% and 64% of subjects possessing interocular rate differences smaller in magnitude than respective annual progression rates. Functional decline was evident with increasing age. An overall annual exponential decline of 6% was evident with both VTotal and V30. In general, good interocular symmetry exists; however, there was both variation between subjects and with the use of various metrics. Our findings will guide patient selection and design of RPGR treatment trials, and provide clinicians with specific prognostic information to offer patients affected by this condition.

Non-extensive quantum statistics with particle-hole symmetry

NASA Astrophysics Data System (ADS)

Biró, T. S.; Shen, K. M.; Zhang, B. W.

2015-06-01

Based on Tsallis entropy (1988) and the corresponding deformed exponential function, generalized distribution functions for bosons and fermions have been used since a while Teweldeberhan et al. (2003) and Silva et al. (2010). However, aiming at a non-extensive quantum statistics further requirements arise from the symmetric handling of particles and holes (excitations above and below the Fermi level). Naive replacements of the exponential function or "cut and paste" solutions fail to satisfy this symmetry and to be smooth at the Fermi level at the same time. We solve this problem by a general ansatz dividing the deformed exponential to odd and even terms and demonstrate that how earlier suggestions, like the κ- and q-exponential behave in this respect.

General Forms of Wave Functions for Dipositronium, Ps2

NASA Technical Reports Server (NTRS)

Schrader, D.M.

2007-01-01

The consequences of particle interchange symmetry for the structure of wave functions of the states of dipositronium was recently discussed by the author [I]. In the present work, the methodology is simply explained, and the wave functions are explicitly given.

Computational study of the rovibrational spectrum of CO₂-CS₂.

PubMed

Brown, James; Wang, Xiao-Gang; Carrington, Tucker; Grubbs, G S; Dawes, Richard

2014-03-21

A new intermolecular potential energy surface, rovibrational transition frequencies, and line strengths are computed for CO2-CS2. The potential is made by fitting energies obtained from explicitly correlated coupled-cluster calculations using an interpolating moving least squares method. The rovibrational Schrödinger equation is solved with a symmetry-adapted Lanczos algorithm and an uncoupled product basis set. All four intermolecular coordinates are included in the calculation. In agreement with previous experiments, the global minimum of the potential energy surface (PES) is cross shaped. The PES also has slipped-parallel minima. Rovibrational wavefunctions are localized in the cross minima and the slipped-parallel minima. Vibrational parent analysis was used to assign vibrational labels to rovibrational states. Tunneling occurs between the two cross minima. Because more than one symmetry operation interconverts the two wells, the symmetry (-oo) of the upper component of the tunneling doublet is different from the symmetry (-ee) of the tunneling coordinate. This unusual situation is due to the multidimensional nature of the double well tunneling. For the cross ground vibrational state, calculated rotational constants differ from their experimental counterparts by less than 0.0001 cm(-1). Most rovibrational states were found to be incompatible with the standard effective rotational Hamiltonian often used to fit spectra. This appears to be due to coupling between internal and overall rotation of the dimer. A simple 2D model accounting for internal rotation was used for two cross-shaped fundamentals to obtain good fits.

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

PubMed

Parrish, Robert M; Burns, Lori A; Smith, Daniel G A; Simmonett, Andrew C; DePrince, A Eugene; Hohenstein, Edward G; Bozkaya, Uğur; Sokolov, Alexander Yu; Di Remigio, Roberto; Richard, Ryan M; Gonthier, Jérôme F; James, Andrew M; McAlexander, Harley R; Kumar, Ashutosh; Saitow, Masaaki; Wang, Xiao; Pritchard, Benjamin P; Verma, Prakash; Schaefer, Henry F; Patkowski, Konrad; King, Rollin A; Valeev, Edward F; Evangelista, Francesco A; Turney, Justin M; Crawford, T Daniel; Sherrill, C David

2017-07-11

Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to automate complex tasks, such as geometry optimization using complete-basis-set extrapolation or focal-point methods. Conversion of the top-level code to a Python module means that Psi4 can now be used in complex workflows alongside other Python tools. Several new features have been added with the aid of libraries providing easy access to techniques such as density fitting, Cholesky decomposition, and Laplace denominators. The build system has been completely rewritten to simplify interoperability with independent, reusable software components for quantum chemistry. Finally, a wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbation and coupled-cluster methods (e.g., OO-MP2 and OO-LCCD), density-fitted multiconfigurational self-consistent field, density cumulant functional theory, algebraic-diagrammatic construction excited states, improvements to the geometry optimizer, and the "X2C" approach to relativistic corrections, among many other improvements.

Locomotor adaptability in persons with unilateral transtibial amputation.

PubMed

Darter, Benjamin J; Bastian, Amy J; Wolf, Erik J; Husson, Elizabeth M; Labrecque, Bethany A; Hendershot, Brad D

2017-01-01

Locomotor adaptation enables walkers to modify strategies when faced with challenging walking conditions. While a variety of neurological injuries can impair locomotor adaptability, the effect of a lower extremity amputation on adaptability is poorly understood. Determine if locomotor adaptability is impaired in persons with unilateral transtibial amputation (TTA). The locomotor adaptability of 10 persons with a TTA and 8 persons without an amputation was tested while walking on a split-belt treadmill with the parallel belts running at the same (tied) or different (split) speeds. In the split condition, participants walked for 15 minutes with the respective belts moving at 0.5 m/s and 1.5 m/s. Temporal spatial symmetry measures were used to evaluate reactive accommodations to the perturbation, and the adaptive/de-adaptive response. Persons with TTA and the reference group of persons without amputation both demonstrated highly symmetric walking at baseline. During the split adaptation and tied post-adaptation walking both groups responded with the expected reactive accommodations. Likewise, adaptive and de-adaptive responses were observed. The magnitude and rate of change in the adaptive and de-adaptive responses were similar for persons with TTA and those without an amputation. Furthermore, adaptability was no different based on belt assignment for the prosthetic limb during split adaptation walking. Reactive changes and locomotor adaptation in response to a challenging and novel walking condition were similar in persons with TTA to those without an amputation. Results suggest persons with TTA have the capacity to modify locomotor strategies to meet the demands of most walking conditions despite challenges imposed by an amputation and use of a prosthetic limb.

On the Importance of Electronic Symmetry for Triplet State Delocalization

DOE PAGES

Richert, Sabine; Bullard, George; Rawson, Jeff; ...

2017-03-29

The influence of electronic symmetry on triplet state delocalization in linear zinc porphyrin oligomers is explored by electron paramagnetic resonance techniques. Using a combination of transient continuous wave and pulse electron nuclear double resonance spectroscopies, it is demonstrated experimentally that complete triplet state delocalization requires the chemical equivalence of all porphyrin units. These results are supported by density functional theory calculations, showing uneven delocalization in a porphyrin dimer in which a terminal ethynyl group renders the two porphyrin units inequivalent. When the conjugation length of the molecule is further increased upon addition of a second terminal ethynyl group that restoresmore » the symmetry of the system, the triplet state is again found to be completely delocalized. Finally, the observations suggest that electronic symmetry is of greater importance for triplet state delocalization than other frequently invoked factors such as conformational rigidity or fundamental length-scale limitations.« less

Isospin-symmetry breaking in masses of N ≃ Z nuclei

NASA Astrophysics Data System (ADS)

Bączyk, P.; Dobaczewski, J.; Konieczka, M.; Satuła, W.; Nakatsukasa, T.; Sato, K.

2018-03-01

Effects of the isospin-symmetry breaking (ISB) beyond mean-field Coulomb terms are systematically studied in nuclear masses near the N = Z line. The Coulomb exchange contributions are calculated exactly. We use extended Skyrme energy density functionals (EDFs) with proton-neutron-mixed densities, to which we add new terms breaking the isospin symmetry. Two parameters associated with the new terms are determined by fitting mirror and triplet displacement energies (MDEs and TDEs) of isospin multiplets. The new EDFs reproduce MDEs for the T = 1/2 doublets and T = 1 triplets, and TDEs for the T = 1 triplets. Relative strengths of the obtained isospin-symmetry-breaking terms are not consistent with the differences in the NN scattering lengths, ann, app, and anp. Based on low-energy experimental data, it seems thus impossible to delineate the strong-force ISB effects from beyond-mean-field Coulomb-energy corrections.

Flavor physics without flavor symmetries

NASA Astrophysics Data System (ADS)

Buchmuller, Wilfried; Patel, Ketan M.

2018-04-01

We quantitatively analyze a quark-lepton flavor model derived from a six-dimensional supersymmetric theory with S O (10 )×U (1 ) gauge symmetry, compactified on an orbifold with magnetic flux. Two bulk 16 -plets charged under the U (1 ) provide the three quark-lepton generations whereas two uncharged 10 -plets yield two Higgs doublets. At the orbifold fixed points mass matrices are generated with rank one or two. Moreover, the zero modes mix with heavy vectorlike split multiplets. The model possesses no flavor symmetries. Nevertheless, there exist a number of relations between Yukawa couplings, remnants of the underlying grand unified theory symmetry and the wave function profiles of the zero modes, which lead to a prediction of the light neutrino mass scale, mν 1˜10-3 eV and heavy Majorana neutrino masses in the range from 1 012 to 1 014 GeV . The model successfully includes thermal leptogenesis.

Léon Rosenfeld's general theory of constrained Hamiltonian dynamics

NASA Astrophysics Data System (ADS)

Salisbury, Donald

Léon Rosenfeld published in Annalen der Physik in 1930 a groundbreaking paper showing how to construct a Hamiltonian formalism for Lagrangian theories which admitted an underlying local gauge symmetry. The theory included both ``internal'' transformations such as the U(1) symmetry group of electromagnetism, and ``external'' symmetries typified by Einstein's general theory of relativity. His comprehensive analysis predated by two decades the formalism known as the Dirac-Bergmann approach, and I will present evidence that each of these giants were to some extent influenced by Rosenfeld's theory. Of particular significance is Rosenfeld's incorporation of arbitrary functions into the phase space generator of temporal evolution, and his construction of the phase space generator of symmetry transformations. The existing Hamiltonian formalisms have of course played a central role both in the demonstration of the renormalizability of Yang-Mills theories and current efforts in constructing a quantum theory of gravity.

Interocular high-order corneal wavefront aberration symmetry

NASA Astrophysics Data System (ADS)

Lombardo, Marco; Lombardo, Giuseppe; Serrao, Sebastiano

2006-04-01

The interocular symmetry of the high-order corneal wavefront aberration (WA) in a population of myopic eyes was analyzed before and after photorefractive keratectomy (PRK). The preoperative and one-year postoperative corneal aberration data (from third to seventh Zernike orders) for 4- and 7-mm pupils from right and left eyes were averaged after correcting for the effects of enantiomorphism to test for mirror symmetry. Also, the mean corneal point-spread function (PSF) for right and left eyes was calculated. Preoperatively, a moderate and high degree of correlation in the high-order corneal WA between eyes was found for 4- and 7-mm pupils, respectively. Myopic PRK did not significantly change the interocular symmetry of corneal high-order aberrations. No discernible differences in the orientation PSF between eyes were observed one year after surgery in comparison with the preoperative state over the two analyzed pupils.

Permutational symmetries for coincidence rates in multimode multiphotonic interferometry

NASA Astrophysics Data System (ADS)

Khalid, Abdullah; Spivak, Dylan; Sanders, Barry C.; de Guise, Hubert

2018-06-01

We obtain coincidence rates for passive optical interferometry by exploiting the permutational symmetries of partially distinguishable input photons, and our approach elucidates qualitative features of multiphoton coincidence landscapes. We treat the interferometer input as a product state of any number of photons in each input mode with photons distinguished by their arrival time. Detectors at the output of the interferometer count photons from each output mode over a long integration time. We generalize and prove the claim of Tillmann et al. [Phys. Rev. X 5, 041015 (2015), 10.1103/PhysRevX.5.041015] that coincidence rates can be elegantly expressed in terms of immanants. Immanants are functions of matrices that exhibit permutational symmetries and the immanants appearing in our coincidence-rate expressions share permutational symmetries with the input state. Our results are obtained by employing representation theory of the symmetric group to analyze systems of an arbitrary number of photons in arbitrarily sized interferometers.

Constraining generalized non-local cosmology from Noether symmetries.

PubMed

Bahamonde, Sebastian; Capozziello, Salvatore; Dialektopoulos, Konstantinos F

2017-01-01

We study a generalized non-local theory of gravity which, in specific limits, can become either the curvature non-local or teleparallel non-local theory. Using the Noether symmetry approach, we find that the coupling functions coming from the non-local terms are constrained to be either exponential or linear in form. It is well known that in some non-local theories, a certain kind of exponential non-local couplings is needed in order to achieve a renormalizable theory. In this paper, we explicitly show that this kind of coupling does not need to be introduced by hand, instead, it appears naturally from the symmetries of the Lagrangian in flat Friedmann-Robertson-Walker cosmology. Finally, we find de Sitter and power-law cosmological solutions for different non-local theories. The symmetries for the generalized non-local theory are also found and some cosmological solutions are also achieved using the full theory.

Constraining generalized non-local cosmology from Noether symmetries

NASA Astrophysics Data System (ADS)

Bahamonde, Sebastian; Capozziello, Salvatore; Dialektopoulos, Konstantinos F.

2017-11-01

We study a generalized non-local theory of gravity which, in specific limits, can become either the curvature non-local or teleparallel non-local theory. Using the Noether symmetry approach, we find that the coupling functions coming from the non-local terms are constrained to be either exponential or linear in form. It is well known that in some non-local theories, a certain kind of exponential non-local couplings is needed in order to achieve a renormalizable theory. In this paper, we explicitly show that this kind of coupling does not need to be introduced by hand, instead, it appears naturally from the symmetries of the Lagrangian in flat Friedmann-Robertson-Walker cosmology. Finally, we find de Sitter and power-law cosmological solutions for different non-local theories. The symmetries for the generalized non-local theory are also found and some cosmological solutions are also achieved using the full theory.

Scalar field cosmology in f(R,T) gravity via Noether symmetry

NASA Astrophysics Data System (ADS)

Sharif, M.; Nawazish, Iqra

2018-04-01

This paper investigates the existence of Noether symmetries of isotropic universe model in f(R,T) gravity admitting minimal coupling of matter and scalar fields. The scalar field incorporates two dark energy models such as quintessence and phantom models. We determine symmetry generators and corresponding conserved quantities for two particular f(R,T) models. We also evaluate exact solutions and investigate their physical behavior via different cosmological parameters. For the first model, the graphical behavior of these parameters indicate consistency with recent observations representing accelerated expansion of the universe. For the second model, these parameters identify a transition form accelerated to decelerated expansion of the universe. The potential function is found to be constant for the first model while it becomes V(φ )≈ φ 2 for the second model. We conclude that the Noether symmetry generators and corresponding conserved quantities appear in all cases.

Measurements of Discrete Symmetries in the Neutral Kaon System with the CPLEAR (PS195) Experiment

NASA Astrophysics Data System (ADS)

Ruf, Thomas

2015-07-01

The antiproton storage ring LEAR offered unique opportunities to study the symmetries which exist between matter and antimatter. At variance with other approaches at this facility, CPLEAR was an experiment devoted to the study of T, \\{CPT} and \\{CP} symmetries in the neutral kaon system. It measured with high precision the time evolution of initially strangeness-tagged K0 and overline K ^0 states to determine the size of violations with respect to these symmetries in the context of a systematic study. In parallel, limits concerning quantum-mechanical predictions (EPR paradox, coherence of the wave function) or the equivalence principle of general relativity have been obtained. This article will first discuss briefly the unique low energy antiproton storage ring LEAR followed by a description of the CPLEAR experiment, including the basic formalism necessary to understand the time evolution of a neutral kaon state and the main results related to measurements of discrete symmetries in the neutral kaon system. An excellent and exhaustive review of the CPLEAR experiment and all its measurements is given in Ref. 1.

Localized Symmetry Breaking for Tuning Thermal Expansion in ScF 3 Nanoscale Frameworks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, Lei; Qin, Feiyu; Sanson, Andrea

The local symmetry, beyond the averaged crystallographic structure, tends to bring unu-sual performances. Negative thermal expansion is a peculiar physical property of solids. Here, we report the delicate design of the localized symmetry breaking to achieve the controllable thermal expansion in ScF3 nano-scale frameworks. Intriguingly, an isotropic zero thermal expansion is concurrently engi-neered by localized symmetry breaking, with a remarkably low coefficient of thermal expansion of about +4.0×10-8/K up to 675K. This mechanism is investigated by the joint analysis of atomic pair dis-tribution function of synchrotron X-ray total scattering and extended X-ray absorption fine structure spectra. A localized rhombohedral distortionmore » presumably plays a critical role in stiffening ScF3 nano-scale frameworks and concomitantly suppressing transverse thermal vibrations of fluorine atoms. This physical scenario is also theoretically corroborated by the extinction of phonon modes with negative Grüneisen parameters in the rhombohedral ScF3. The present work opens an untraditional chemical modification to achieve controllable thermal expansion by breaking local symmetries of materials.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lummen, Tom T. A.; Leung, J.; Kumar, Amit

The design of new or enhanced functionality in materials is traditionally viewed as requiring the discovery of new chemical compositions through synthesis. Large property enhancements may however also be hidden within already well-known materials, when their structural symmetry is deviated from equilibrium through a small local strain or field. Here, the discovery of enhanced material properties associated with a new metastable phase of monoclinic symmetry within bulk KNbO3 is reported. This phase is found to coexist with the nominal orthorhombic phase at room temperature, and is both induced by and stabilized with local strains generated by a network of ferroelectricmore » domain walls. While the local microstructural shear strain involved is only approximate to 0.017%, the concurrent symmetry reduction results in an optical second harmonic generation response that is over 550% higher at room temperature. Moreover, the meandering walls of the low-symmetry domains also exhibit enhanced electrical conductivity on the order of 1 S m(-1). This discovery reveals a potential new route to local engineering of significant property enhancements and conductivity through symmetry lowering in ferroelectric crystals.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lummen, Tom T. A.; Leung, J.; Kumar, Amit

The design of new or enhanced functionality in materials is traditionally viewed as requiring the discovery of new chemical compositions through synthesis. Large property enhancements may however also be hidden within already well-known materials, when their structural symmetry is deviated from equilibrium through a small local strain or field. Here, the discovery of enhanced material properties associated with a new metastable phase of monoclinic symmetry within bulk KNbO 3 is reported. This phase is found to coexist with the nominal orthorhombic phase at room temperature, and is both induced by and stabilized with local strains generated by a network ofmore » ferroelectric domain walls. While the local microstructural shear strain involved is only ≈0.017%, the concurrent symmetry reduction results in an optical second harmonic generation response that is over 550% higher at room temperature. Moreover, the meandering walls of the low-symmetry domains also exhibit enhanced electrical conductivity on the order of 1 S m -1. In conclusion, this discovery reveals a potential new route to local engineering of significant property enhancements and conductivity through symmetry lowering in ferroelectric crystals.« less

REHABILITATION FOLLOWING KNEE DISLOCATION WITH LATERAL SIDE INJURY: IMPLEMENTATION OF THE KNEE SYMMETRY MODEL

PubMed Central

Jenkins, Walter; Urch, Scott E.; Shelbourne, K. Donald

2010-01-01

Rehabilitation following lateral side knee ligament repair or reconstruction has traditionally utilized a conservative approach. An article outlining a new concept in rehabilitation following ACL reconstruction called the Knee Symmetry Model was recently published13. The Knee Symmetry Model can also be applied to rehabilitation of other knee pathologies including a knee dislocation with a lateral side injury. This Clinical Commentary describes the rehabilitation procedures used with patients who underwent surgery to repair lateral side ligaments, based upon the Knee Symmetry Model. These procedures were used previously to rehabilitate a group of patients with lateral side ligament repair as reported by Shelbourne et al10. Outcome data and subjective knee scores for these patients were recorded via the International Knee Documentation Committee (IKDC) guidelines and modified Noyes survey scores and are summarized in this paper, as previously published. Rehabilitation following lateral side knee ligament repair using guidelines based upon the Knee Symmetry Model appears to provide patients with excellent long-term stability, normal ROM and strength, and a high level of function. PMID:21589671

Computation by symmetry operations in a structured model of the brain: Recognition of rotational invariance and time reversal

NASA Astrophysics Data System (ADS)

McGrann, John V.; Shaw, Gordon L.; Shenoy, Krishna V.; Leng, Xiaodan; Mathews, Robert B.

1994-06-01

Symmetries have long been recognized as a vital component of physical and biological systems. What we propose here is that symmetry operations are an important feature of higher brain function and result from the spatial and temporal modularity of the cortex. These symmetry operations arise naturally in the trion model of the cortex. The trion model is a highly structured mathematical realization of the Mountcastle organizational principle [Mountcastle, in The Mindful Brain (MIT, Cambridge, 1978)] in which the cortical column is the basic neural network of the cortex and is comprised of subunit minicolumns, which are idealized as trions with three levels of firing. A columnar network of a small number of trions has a large repertoire of quasistable, periodic spatial-temporal firing magic patterns (MP's), which can be excited. The MP's are related by specific symmetries: Spatial rotation, parity, ``spin'' reversal, and time reversal as well as other ``global'' symmetry operations in this abstract internal language of the brain. These MP's can be readily enhanced (as well as inherent categories of MP's) by only a small change in connection strengths via a Hebb learning rule. Learning introduces small breaking of the symmetries in the connectivities which enables a symmetry in the patterns to be recognized in the Monte Carlo evolution of the MP's. Examples of the recognition of rotational invariance and of a time-reversed pattern are presented. We propose the possibility of building a logic device from the hardware implementation of a higher level architecture of trion cortical columns.

Symmetries and "simple" solutions of the classical n-body problem

NASA Astrophysics Data System (ADS)

Chenciner, Alain

2006-03-01

The Lagrangian of the classical n-body problem has well known symmetries: isometries of the ambient Euclidean space (translations, rotations, reflexions) and changes of scale coming from the homogeneity of the potential. To these symmetries are associated "simple" solutions of the problem, the so-called homographic motions, which play a basic role in the global understanding of the dynamics. The classical subproblems (planar, isosceles) are also consequences of the existence of symmetries: invariance under reflexion through a plane in the first case, invariance under exchange of two equal masses in the second. In these two cases, the symmetry acts at the level of the "shape space" (the oriented one in the first case) whose existence is the main difference between the 2-body problem and the (n ≥ 3)-body problem. These symmetries of the Lagrangian imply symmetries of the action functional, which is defined on the space of regular enough loops of a given period in the configuration space of the problem. Minimization of the action under well-chosen symmetry constraints leads to remarkable solutions of the n-body problem which may also be called simple and could play after the homographic ones the role of organizing centers in the global dynamics. In [13] and [16], I have given a survey of the new classes of solutions which had been obtained in this way, mainly choreographies of n equal masses in a plane or in space and generalized Hip-Hops of at least 4 arbitrary masses in space. I give here an updated overview of the results and a quick glance at the methods of proofs.

Surface properties of neutron-rich exotic nuclei within relativistic mean field formalisms

NASA Astrophysics Data System (ADS)

Bhuyan, M.; Carlson, B. V.; Patra, S. K.; Zhou, Shan-Gui

2018-02-01

In this theoretical study, we establish a correlation between the neutron skin thickness and the nuclear symmetry energy for the even-even isotopes of Fe, Ni, Zn, Ge, Se, and Kr within the framework of the axially deformed self-consistent relativistic mean field for the nonlinear NL 3* and density-dependent DD-ME1 interactions. The coherent density functional method is used to formulate the symmetry energy, the neutron pressure, and the curvature of finite nuclei as a function of the nuclear radius. We have performed broad studies for the mass dependence on the symmetry energy in terms of the neutron-proton asymmetry for mass 70 ≤A ≤96 . From this analysis, we found a notable signature of a shell closure at N =50 in the isotopic chains of Fe, Ni, Zn, Ge, Se, and Kr nuclei. The present study reveals a interrelationship between the characteristics of infinite nuclear matter and the neutron skin thickness of finite nuclei.

Nonadiabatic Josephson current pumping by chiral microwave irradiation

NASA Astrophysics Data System (ADS)

Venitucci, B.; Feinberg, D.; Mélin, R.; Douçot, B.

2018-05-01

Irradiating a Josephson junction with microwaves can operate not only on the amplitude but also on the phase of the Josephson current. This requires breaking time-inversion symmetry, which is achieved by introducing a phase lapse between the microwave components acting on the two sides of the junction. General symmetry arguments and the solution of a specific single-level quantum dot model show that this induces chirality in the Cooper pair dynamics due to the topology of the Andreev bound-state wave function. Another essential condition is to break electron-hole symmetry within the junction. A shift of the current-phase relation is obtained, which is controllable in sign and amplitude with the microwave phase and an electrostatic gate, thus producing a "chiral" Josephson transistor. The dot model is solved in the infinite-gap limit by Floquet theory and in the general case with Keldysh nonequilibrium Green's functions. The chiral current is nonadiabatic: it is extremal and changes sign close to resonant chiral transitions between the Andreev bound states.

Biogenic twinned crystals exhibiting unique morphological symmetry

NASA Astrophysics Data System (ADS)

Hirsch, Anna; Gur, Dvir; Palmer, Ben; Addadi, Lia; Leiserowitz, Leslie; Kronik, Leeor

Guanine crystals are widely used in nature as components of multilayer reflectors. Organisms control the size, morphology, and arrangement of these crystals, to obtain a variety of optical ''devices''. The reflection systems found in the lens of the scallop eye and in the copepod cuticle are unique in that the multilayered reflectors are tiled together to form a contiguous packed array. In the former, square crystals are tiled to form a reflecting mirror. In the latter, hexagonal crystals are closely packed to produce brilliant colors. Based on electron diffraction, morphology considerations, and density functional theory, these crystals were shown to possess similar monoclinic crystal symmetry, which we have previously identified as different from that of synthetic anhydrous guanine. However, the crystals are different in that multiple twinning about the {012} and the {011} crystallographic planes results in square and hexagonal morphology, respectively. This is a unique example where controlled twinning is used as a strategy to form a morphology with higher symmetry than that of the underlying crystal, allowing for tilling that facilitates optical functionality.

Association between stride time fractality and gait adaptability during unperturbed and asymmetric walking.

PubMed

Ducharme, Scott W; Liddy, Joshua J; Haddad, Jeffrey M; Busa, Michael A; Claxton, Laura J; van Emmerik, Richard E A

2018-04-01

Human locomotion is an inherently complex activity that requires the coordination and control of neurophysiological and biomechanical degrees of freedom across various spatiotemporal scales. Locomotor patterns must constantly be altered in the face of changing environmental or task demands, such as heterogeneous terrains or obstacles. Variability in stride times occurring at short time scales (e.g., 5-10 strides) is statistically correlated to larger fluctuations occurring over longer time scales (e.g., 50-100 strides). This relationship, known as fractal dynamics, is thought to represent the adaptive capacity of the locomotor system. However, this has not been tested empirically. Thus, the purpose of this study was to determine if stride time fractality during steady state walking associated with the ability of individuals to adapt their gait patterns when locomotor speed and symmetry are altered. Fifteen healthy adults walked on a split-belt treadmill at preferred speed, half of preferred speed, and with one leg at preferred speed and the other at half speed (2:1 ratio asymmetric walking). The asymmetric belt speed condition induced gait asymmetries that required adaptation of locomotor patterns. The slow speed manipulation was chosen in order to determine the impact of gait speed on stride time fractal dynamics. Detrended fluctuation analysis was used to quantify the correlation structure, i.e., fractality, of stride times. Cross-correlation analysis was used to measure the deviation from intended anti-phasing between legs as a measure of gait adaptation. Results revealed no association between unperturbed walking fractal dynamics and gait adaptability performance. However, there was a quadratic relationship between perturbed, asymmetric walking fractal dynamics and adaptive performance during split-belt walking, whereby individuals who exhibited fractal scaling exponents that deviated from 1/f performed the poorest. Compared to steady state preferred walking speed, fractal dynamics increased closer to 1/f when participants were exposed to asymmetric walking. These findings suggest there may not be a relationship between unperturbed preferred or slow speed walking fractal dynamics and gait adaptability. However, the emergent relationship between asymmetric walking fractal dynamics and limb phase adaptation may represent a functional reorganization of the locomotor system (i.e., improved interactivity between degrees of freedom within the system) to be better suited to attenuate externally generated perturbations at various spatiotemporal scales. Copyright © 2018 Elsevier B.V. All rights reserved.

High-field Transport in Low Symmetry β-Ga2O3 Crystal

NASA Astrophysics Data System (ADS)

Ghosh, Krishnendu; Singisetti, Uttam

High-field carrier transport plays an important role in many disciplines of electronics. Conventional transport theories work well on high-symmetry materials but lacks insight as the crystal symmetry goes down. Newly emerging materials, many of which possess low symmetry, demand more rigorous treatment of charge transport. We will present a comprehensive study of high-field transport using ab initio electron-phonon interaction (EPI) elements in a full-band Monte Carlo (FBMC) algorithm. We use monoclinic β-Ga2O3 as a benchmark low-symmetry material which is also an emerging wide-bandgap semiconductor. β-Ga2O3 has a C2m space group and a 10 atom primitive cell. In this work the EPIs are calculated under density-functional perturbation theory framework. We will focus on the computational challenges arising from many phonon modes and low crystal symmetry. Significant insights will be presented on the details of energy relaxation by the hot electrons mediated by different phonon modes. We will also show the velocity-field curves of electrons in different crystal directions. The authors acknowledge the support from the National Science Foundation Grant (ECCS 1607833). The authors also acknowledge the computing support provided by the Center for Computational Research at the University at Buffalo.

Application of Density Functional Theory to Systems Containing Metal Atoms

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.

2006-01-01

The accuracy of density functional theory (DFT) for problems involving metal atoms is considered. The DFT results are compared with experiment as well as results obtained using the coupled cluster approach. The comparisons include geometries, frequencies, and bond energies. The systems considered include MO2, M(OH)+n, MNO+, and MCO+2. The DFT works well for frequencies and geometries, even in case with symmetry breaking; however, some examples have been found where the symmetry breaking is quite severe and the DFT methods do not work well. The calculation of bond energies is more difficult and examples of successes as well as failures of DFT will be given.

FES-assisted Cycling Improves Aerobic Capacity and Locomotor Function Postcerebrovascular Accident.

PubMed

Aaron, Stacey E; Vanderwerker, Catherine J; Embry, Aaron E; Newton, Jennifer H; Lee, Samuel C K; Gregory, Chris M

2018-03-01

After a cerebrovascular accident (CVA) aerobic deconditioning contributes to diminished physical function. Functional electrical stimulation (FES)-assisted cycling is a promising exercise paradigm designed to target both aerobic capacity and locomotor function. This pilot study aimed to evaluate the effects of an FES-assisted cycling intervention on aerobic capacity and locomotor function in individuals post-CVA. Eleven individuals with chronic (>6 months) post-CVA hemiparesis completed an 8-wk (three times per week; 24 sessions) progressive FES-assisted cycling intervention. V˙O2peak, self-selected, and fastest comfortable walking speeds, gait, and pedaling symmetry, 6-min walk test (6MWT), balance, dynamic gait movements, and health status were measured at baseline and posttraining. Functional electrical stimulation-assisted cycling significantly improved V˙O2peak (12%, P = 0.006), self-selected walking speed (SSWS, 0.05 ± 0.1 m·s, P = 0.04), Activities-specific Balance Confidence scale score (12.75 ± 17.4, P = 0.04), Berg Balance Scale score (3.91 ± 4.2, P = 0.016), Dynamic Gait Index score (1.64 ± 1.4, P = 0.016), and Stroke Impact Scale participation/role domain score (12.74 ± 16.7, P = 0.027). Additionally, pedal symmetry, represented by the paretic limb contribution to pedaling (paretic pedaling ratio [PPR]) significantly improved (10.09% ± 9.0%, P = 0.016). Although step length symmetry (paretic step ratio [PSR]) did improve, these changes were not statistically significant (-0.05% ± 0.1%, P = 0.09). Exploratory correlations showed moderate association between change in SSWS and 6-min walk test (r = 0.74), and moderate/strong negative association between change in PPR and PSR. These results support FES-assisted cycling as a means to improve both aerobic capacity and locomotor function. Improvements in SSWS, balance, dynamic walking movements, and participation in familial and societal roles are important targets for rehabilitation of individuals after CVA. Interestingly, the correlation between PSR and PPR suggests that improvements in pedaling symmetry may translate to a more symmetric gait pattern.

M-Adapting Low Order Mimetic Finite Differences for Dielectric Interface Problems

DOE Office of Scientific and Technical Information (OSTI.GOV)

McGregor, Duncan A.; Gyrya, Vitaliy; Manzini, Gianmarco

2016-03-07

We consider a problem of reducing numerical dispersion for electromagnetic wave in the domain with two materials separated by a at interface in 2D with a factor of two di erence in wave speed. The computational mesh in the homogeneous parts of the domain away from the interface consists of square elements. Here the method construction is based on m-adaptation construction in homogeneous domain that leads to fourth-order numerical dispersion (vs. second order in non-optimized method). The size of the elements in two domains also di ers by a factor of two, so as to preserve the same value ofmore » Courant number in each. Near the interface where two meshes merge the mesh with larger elements consists of degenerate pentagons. We demonstrate that prior to m-adaptation the accuracy of the method falls from second to rst due to breaking of symmetry in the mesh. Next we develop m-adaptation framework for the interface region and devise an optimization criteria. We prove that for the interface problem m-adaptation cannot produce increase in method accuracy. This is in contrast to homogeneous medium where m-adaptation can increase accuracy by two orders.« less

Ground State Structure Search of Fluoroperovskites through Lattice Instability

NASA Astrophysics Data System (ADS)

Mei, W. N.; Hatch, D. M.; Stokes, H. T.; Boyer, L. L.

2002-03-01

Many Fluoroperovskite are capable of a ferroelectric transition from a cubic to a tetragonal and even lower-symmetry structures. In this work, we studied systematically the structural phase transitions of several fluoroperovskites ABF3 where A= Na, K and B= Ca, Sr. Combining the Self-Consistent Atom Deformation (SCAD) -- a density-functional method using localized densities -- and the frozen-phonon method which utilizes the isotropy subgroup operations, we calculate the phonon energies and find instabilities which lower the symmetry of the crystal. Following this scheme, we work down to lower symmetry structures until we no longer find instabilities. The final results are used to compare with those obtained from molecular dynamics based on Gordon-Kim potentials.

The symmetry of single-molecule conduction.

PubMed

Solomon, Gemma C; Gagliardi, Alessio; Pecchia, Alessandro; Frauenheim, Thomas; Di Carlo, Aldo; Reimers, Jeffrey R; Hush, Noel S

2006-11-14

We introduce the conductance point group which defines the symmetry of single-molecule conduction within the nonequilibrium Green's function formalism. It is shown, either rigorously or to within a very good approximation, to correspond to a molecular-conductance point group defined purely in terms of the properties of the conducting molecule. This enables single-molecule conductivity to be described in terms of key qualitative chemical descriptors that are independent of the nature of the molecule-conductor interfaces. We apply this to demonstrate how symmetry controls the conduction through 1,4-benzenedithiol chemisorbed to gold electrodes as an example system, listing also the molecular-conductance point groups for a range of molecules commonly used in molecular electronics research.

Spin symmetry in the Dirac sea derived from the bare nucleon-nucleon interaction

NASA Astrophysics Data System (ADS)

Shen, Shihang; Liang, Haozhao; Meng, Jie; Ring, Peter; Zhang, Shuangquan

2018-06-01

The spin symmetry in the Dirac sea has been investigated with relativistic Brueckner-Hartree-Fock theory using the bare nucleon-nucleon interaction. Taking the nucleus 16O as an example and comparing the theoretical results with the data, the definition of the single-particle potential in the Dirac sea is studied in detail. It is found that if the single-particle states in the Dirac sea are treated as occupied states, the ground state properties are in better agreement with experimental data. Moreover, in this case, the spin symmetry in the Dirac sea is better conserved and it is more consistent with the findings using phenomenological relativistic density functionals.

Lifetimes in Te 124 : Examining critical-point symmetry in the Te nuclei

DOE PAGES

Hicks, S. F.; Vanhoy, J. R.; Burkett, P. G.; ...

2017-03-27

The Doppler-shift attenuation method following inelastic neutron scattering was used to determine the lifetimes of nuclear levels to 3.3-MeV excitation in 124Te. Level energies and spins, γ -ray energies and branching ratios, and multipole-mixing ratios were deduced from measured γ-ray angular distributions at incident neutron energies of 2.40 and 3.30 MeV, γ-ray excitation functions, and γγ coincidence measurements. The newly obtained reduced transition probabilities and level energies for 124Te were compared to critical-point symmetry model predictions. The E(5) and β 4 potential critical-point symmetries were also investigated in 122Te and 126Te.

Noether symmetries in Gauss-Bonnet-teleparallel cosmology.

PubMed

Capozziello, Salvatore; De Laurentis, Mariafelicia; Dialektopoulos, Konstantinos F

2016-01-01

A generalized teleparallel cosmological model, [Formula: see text], containing the torsion scalar T and the teleparallel counterpart of the Gauss-Bonnet topological invariant [Formula: see text], is studied in the framework of the Noether symmetry approach. As [Formula: see text] gravity, where [Formula: see text] is the Gauss-Bonnet topological invariant and R is the Ricci curvature scalar, exhausts all the curvature information that one can construct from the Riemann tensor, in the same way, [Formula: see text] contains all the possible information directly related to the torsion tensor. In this paper, we discuss how the Noether symmetry approach allows one to fix the form of the function [Formula: see text] and to derive exact cosmological solutions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

K.-F. Braun, V. Iancu, N. Pertaya, K.-H. Rieder and S.-W. Hla

Deviating from the common growth mode of molecular films of organic molecules where the adsorbates remain intact, we observe an essentially different growth behavior for metalocenes with a low temperature scanning tunneling microscope. Ferrocene molecules adsorb dissociatively and form a two layer structure after being decomposed into fragments. The toplayer unit cell is composed of two tilted cyclopentadienyl rings, while the first layer consists of the remaining fragments. Surprisingly a fourfold symmetry is observed for the top layer while the first layer displays threefold symmetry elements. It is this symmetry mismatch which induces an incommensurability between these layers in allmore » except one surface direction. The toplayer is weakly bonded and has an antiferromagnetic groundstate as calculated by local spin density functional approximation.« less

Compactly supported Wannier functions and algebraic K -theory

NASA Astrophysics Data System (ADS)

Read, N.

2017-03-01

In a tight-binding lattice model with n orbitals (single-particle states) per site, Wannier functions are n -component vector functions of position that fall off rapidly away from some location, and such that a set of them in some sense span all states in a given energy band or set of bands; compactly supported Wannier functions are such functions that vanish outside a bounded region. They arise not only in band theory, but also in connection with tensor-network states for noninteracting fermion systems, and for flat-band Hamiltonians with strictly short-range hopping matrix elements. In earlier work, it was proved that for general complex band structures (vector bundles) or general complex Hamiltonians—that is, class A in the tenfold classification of Hamiltonians and band structures—a set of compactly supported Wannier functions can span the vector bundle only if the bundle is topologically trivial, in any dimension d of space, even when use of an overcomplete set of such functions is permitted. This implied that, for a free-fermion tensor network state with a nontrivial bundle in class A, any strictly short-range parent Hamiltonian must be gapless. Here, this result is extended to all ten symmetry classes of band structures without additional crystallographic symmetries, with the result that in general the nontrivial bundles that can arise from compactly supported Wannier-type functions are those that may possess, in each of d directions, the nontrivial winding that can occur in the same symmetry class in one dimension, but nothing else. The results are obtained from a very natural usage of algebraic K -theory, based on a ring of polynomials in e±i kx,e±i ky,..., which occur as entries in the Fourier-transformed Wannier functions.

Effects of uniaxial pressure on the quantum tunneling of magnetization in a high-symmetry Mn12 single-molecule magnet

NASA Astrophysics Data System (ADS)

Atkinson, James H.; Fournet, Adeline D.; Bhaskaran, Lakshmi; Myasoedov, Yuri; Zeldov, Eli; del Barco, Enrique; Hill, Stephen; Christou, George; Friedman, Jonathan R.

2017-05-01

The symmetry of single-molecule magnets dictates their spin quantum dynamics, influencing how such systems relax via quantum tunneling of magnetization (QTM). By reducing a system's symmetry, through the application of a magnetic field or uniaxial pressure, these dynamics can be modified. We report measurements of the magnetization dynamics of a crystalline sample of the high-symmetry [M n12O12(O2CMe) 16(Me OH ) 4].M e OH single-molecule magnet as a function of uniaxial pressure applied either parallel or perpendicular to the sample's "easy" magnetization axis. At temperatures between 1.8 and 3.3 K, magnetic hysteresis loops exhibit the characteristic steplike features that signal the occurrence of QTM. After applying uniaxial pressure to the sample in situ, both the magnitude and field position of the QTM steps changed. The step magnitudes were observed to grow as a function of pressure in both arrangements of pressure, while pressure applied along (perpendicular to) the sample's easy axis caused the resonant-tunneling fields to increase (decrease). These observations were compared with simulations in which the system's Hamiltonian parameters were changed. From these comparisons, we determined that parallel pressure induces changes to the second-order axial anisotropy parameter as well as either the fourth-order axial or fourth-order transverse parameter, or to both. In addition, we find that pressure applied perpendicular to the easy axis induces a rhombic anisotropy E ≈D /2000 per kbar that can be understood as deriving from a symmetry-breaking distortion of the molecule.

Attenuated coupled cluster: a heuristic polynomial similarity transformation incorporating spin symmetry projection into traditional coupled cluster theory

NASA Astrophysics Data System (ADS)

Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.

2017-11-01

In electronic structure theory, restricted single-reference coupled cluster (CC) captures weak correlation but fails catastrophically under strong correlation. Spin-projected unrestricted Hartree-Fock (SUHF), on the other hand, misses weak correlation but captures a large portion of strong correlation. The theoretical description of many important processes, e.g. molecular dissociation, requires a method capable of accurately capturing both weak and strong correlation simultaneously, and would likely benefit from a combined CC-SUHF approach. Based on what we have recently learned about SUHF written as particle-hole excitations out of a symmetry-adapted reference determinant, we here propose a heuristic CC doubles model to attenuate the dominant spin collective channel of the quadratic terms in the CC equations. Proof of principle results presented here are encouraging and point to several paths forward for improving the method further.

Classification of topological phonons in linear mechanical metamaterials

PubMed Central

Süsstrunk, Roman

2016-01-01

Topological phononic crystals, alike their electronic counterparts, are characterized by a bulk–edge correspondence where the interior of a material dictates the existence of stable surface or boundary modes. In the mechanical setup, such surface modes can be used for various applications such as wave guiding, vibration isolation, or the design of static properties such as stable floppy modes where parts of a system move freely. Here, we provide a classification scheme of topological phonons based on local symmetries. We import and adapt the classification of noninteracting electron systems and embed it into the mechanical setup. Moreover, we provide an extensive set of examples that illustrate our scheme and can be used to generate models in unexplored symmetry classes. Our work unifies the vast recent literature on topological phonons and paves the way to future applications of topological surface modes in mechanical metamaterials. PMID:27482105

Movement asymmetry in working polo horses.

PubMed

Pfau, T; Parkes, R S; Burden, E R; Bell, N; Fairhurst, H; Witte, T H

2016-07-01

The high, repetitive demands imposed on polo horses in training and competition may predispose them to musculoskeletal injuries and lameness. To quantify movement symmetry and lameness in a population of polo horses, and to investigate the existence of a relationship with age. Convenience sampled cross-sectional study. Sixty polo horses were equipped with inertial measurement units (IMUs) attached to the poll, and between the tubera sacrale. Six movement symmetry measures were calculated for vertical head and pelvic displacement during in-hand trot and compared with values for perfect symmetry, compared between left and right limb lame horses, and compared with published thresholds for lameness. Regression lines were calculated as a function of age of horse. Based on 2 different sets of published asymmetry thresholds 52-53% of the horses were quantified with head movement asymmetry and 27-50% with pelvic movement asymmetry resulting in 60-67% of horses being classified with movement asymmetry outside published guideline values for either the forelimbs, hindlimbs or both. Neither forelimb nor hindlimb asymmetries were preferentially left or right sided, with directional asymmetry values across all horses not different from perfect symmetry and absolute values not different between left and right lame horses (P values >0.6 for all forelimb symmetry measures and >0.2 for all hindlimb symmetry measures). None of the symmetry parameters increased or decreased significantly with age. A large proportion of polo horses show gait asymmetries consistent with previously defined thresholds for lameness. These do not appear to be lateralised or associated with age. © 2015 EVJ Ltd.

On locally and nonlocally related potential systems

NASA Astrophysics Data System (ADS)

Cheviakov, Alexei F.; Bluman, George W.

2010-07-01

For any partial differential equation (PDE) system, a local conservation law yields potential equations in terms of some potential variable, which normally is a nonlocal variable. The current paper examines situations when such a potential variable is a local variable, i.e., is a function of the independent and dependent variables of a given PDE system, and their derivatives. In the case of two independent variables, a simple necessary and sufficient condition is presented for the locality of such a potential variable, and this is illustrated by several examples. As a particular example, two-dimensional reductions of equilibrium equations for fluid and plasma dynamics are considered. It is shown that such reductions with respect to helical, axial, and translational symmetries have conservation laws which yield local potential variables. This leads to showing that the well-known Johnson-Frieman-Kruskal-Oberman (JFKO) and Bragg-Hawthorne (Grad-Shafranov) equations are locally related to the corresponding helically and axially symmetric PDE systems of fluid/plasma dynamics. For the axially symmetric case, local symmetry classifications and arising invariant solutions are compared for the original PDE system and the Bragg-Hawthorne (potential) equation. The potential equation is shown to have additional symmetries, denoted as restricted symmetries. Restricted symmetries leave invariant a family of solutions of a given PDE system but not the whole solution manifold, and hence are not symmetries of the given PDE system. Corresponding reductions are shown to yield solutions, which are not obtained as invariant solutions from local symmetry reduction.

Organisational learning and self-adaptation in dynamic disaster environments.

PubMed

Corbacioglu, Sitki; Kapucu, Naim

2006-06-01

This paper examines the problems associated with inter-organisational learning and adaptation in the dynamic environments that characterise disasters. The research uses both qualitative and quantitative methods to investigate whether organisational learning took place during and in the time in between five disaster response operations in Turkey. The availability of information and its exchange and distribution within and among organisational actors determine whether self-adaptation happens in the course of a disaster response operation. Organisational flexibility supported by an appropriate information infrastructure creates conditions conducive to essential interaction and permits the flow of information. The study found that no significant organisational learning occurred within Turkish disaster management following the earthquakes in Erzincan (1992), Dinar (1995) and Ceyhan (1998). By contrast, the 'symmetry-breaking' Marmara earthquake of 1999 initiated a 'double loop' learning process that led to change in the organisational, technical and cultural aspects of Turkish disaster management, as revealed by the Duzce earthquake response operations.

Asymmetric adaptation in human walking using the Tethered Pelvic Assist Device (TPAD).

PubMed

Vashista, Vineet; Reisman, Darcy S; Agrawal, Sunil K

2013-06-01

Human nervous system is capable of modifying motor commands in response to alterations in walking conditions. Previous research has shown that external perturbations that induce gait asymmetry can lead to adaptation in gait parameters. Such strategies have also been shown to temporarily restore gait symmetry in subjects with post stroke hemiparesis. This work aims to develop an experimental paradigm to induce gait asymmetry in human subjects by applying external asymmetric forces on the pelvis through the Tethered Pelvic Assist Device (TPAD). These external forces on the pelvis have the potential to influence the swing and the stance phases of both legs. Eight healthy subjects participated in the experiment where a higher resistive force was applied on the pelvis during the swing phase of the left leg as compared to the right leg. We hypothesized that such asymmetrically applied forces on the pelvis will lead to asymmetric adaptation in the human walking.

Some considerations about Gaussian basis sets for electric property calculations

NASA Astrophysics Data System (ADS)

Arruda, Priscilla M.; Canal Neto, A.; Jorge, F. E.

Recently, segmented contracted basis sets of double, triple, and quadruple zeta valence quality plus polarization functions (XZP, X = D, T, and Q, respectively) for the atoms from H to Ar were reported. In this work, with the objective of having a better description of polarizabilities, the QZP set was augmented with diffuse (s and p symmetries) and polarization (p, d, f, and g symmetries) functions that were chosen to maximize the mean dipole polarizability at the UHF and UMP2 levels, respectively. At the HF and B3LYP levels of theory, electric dipole moment and static polarizability for a sample of molecules were evaluated. Comparison with experimental data and results obtained with a similar size basis set, whose diffuse functions were optimized for the ground state energy of the anion, was done.

Pseudospin symmetry of the Dirac equation for a Möbius square plus Mie type potential with a Coulomb-like tensor interaction via SUSYQM

NASA Astrophysics Data System (ADS)

Akpan, N. Ikot; Zarrinkamar, S.; Eno, J. Ibanga; Maghsoodi, E.; Hassanabadi, H.

2014-01-01

We investigate the approximate solution of the Dirac equation for a combination of Möbius square and Mie type potentials under the pseudospin symmetry limit by using supersymmetry quantum mechanics. We obtain the bound-state energy equation and the corresponding spinor wave functions in an approximate analytical manner. We comment on the system via various useful figures and tables.

Active functional devices using parity-time symmetry optics (Conference Presentation)

NASA Astrophysics Data System (ADS)

Brac de la Perriere, Vincent; Benisty, Henri; Ramdane, Abderrahim; Lupu, Anatole

2017-05-01

The progress of nanotechnologies has triggered the emergence of many photonic artificial structures: photonic crystals, metamaterials, plasmonic resonators. Recently the intriguing class of PT-symmetric devices, referring to Parity-Time symmetry [1] has attracted much attention. The characteristic feature of PT-symmetry is that the structures' refractive index profile is complex-valued due to the presence of alternating gain and loss regions in the system. Apart from fundamental research motivations, the tremendous interest in these artificial systems is strongly driven by the practical outcomes expected to foster a new generation of tunable, reconfigurable and non-reciprocal devices. The principle of gain-loss modulation lying in the heart of PT-symmetry optics enables a range of innovative solutions in the field of integrated optics at 1.5μm [2-7]. By using PT-symmetric coupled waveguides and Bragg reflectors as fundamental building blocks, it is possible to build a wide variety of functional optical devices. The PT-symmetry principle provides an alternative way for the realization of active devices that could become functional in a new platform for integrated optics. For instance one major bottleneck of the III-V/Si hybrid integration approach is that each type of active devices (laser, modulator, etc) requires a specific composition of III-V semiconductor alloy, involving a variety of (re)growth challenges. The advantage of the PT-symmetry solution is that the fabrication of all these devices can be done with a single stack of III-V semiconductor alloys that greatly simplifies the technological process. The aim of the current contribution is to provide a survey of the most promising applications of PT-symmetry in photonics with a particular emphases on the transition from theoretical concepts to experimental devices. The intention is to draw attention to the risks and issues related to the practical implementation that are most often overlooked in the basic theoretical models. An analysis of solutions to circumvent or overcome these issues to achieve a proper devices operation will be presented. Preliminary results on the experimental realization of PT symmetric structures using III-V's technology will be communicated. [1] C. M. Bender and S. Boettcher, "Real spectra in non-Hermitian Hamiltonians having PT-symmetry," Phys. Rev. Lett. 80, 5243 (1998). [2] J. Čtyroký, V. Kuzmiak, and S. Eyderman, "Waveguide structures with antisymmetric gain/loss profile," Opt. Express 18, 21585-21593 (2010). [3] A. Lupu, H. Benisty, A. Degiron, "Switching using PT symmetry in plasmonic systems: positive role of the losses," Opt. Express 21, 21651-21668 (2013). [4] S. Phang, A. Vukovic, H. Susanto, T. M. Benson, and Ph. Sewell, "Ultrafast optical switching using parity-time symmetric Bragg gratings. J. Opt. Soc. Am. B 30, 2984 (2013). [5] H. Benisty, A. Lupu, A. Degiron, "Transverse periodic PT symmetry for modal demultiplexing in optical waveguides," Phys. Rev. A 91, 053825 (2015). [6] S. Phang, A. Vukovic, S. C. Creagh, P. D. Sewell, G. Gradoni, T. M. Benson, T. M. "Localized Single Frequency Lasing States in a Finite Parity-Time Symmetric Resonator Chain," Scientific Reports, 6, 20499 (2016). [7] A. Lupu, H. Benisty, A. Lavrinenko, "Tailoring spectral properties of binary PT-symmetric gratings by using duty cycle methods," JSTQE 22, 35-41 (2016).

Novel plasticity rule can explain the development of sensorimotor intelligence

PubMed Central

Der, Ralf; Martius, Georg

2015-01-01

Grounding autonomous behavior in the nervous system is a fundamental challenge for neuroscience. In particular, self-organized behavioral development provides more questions than answers. Are there special functional units for curiosity, motivation, and creativity? This paper argues that these features can be grounded in synaptic plasticity itself, without requiring any higher-level constructs. We propose differential extrinsic plasticity (DEP) as a new synaptic rule for self-learning systems and apply it to a number of complex robotic systems as a test case. Without specifying any purpose or goal, seemingly purposeful and adaptive rhythmic behavior is developed, displaying a certain level of sensorimotor intelligence. These surprising results require no system-specific modifications of the DEP rule. They rather arise from the underlying mechanism of spontaneous symmetry breaking, which is due to the tight brain body environment coupling. The new synaptic rule is biologically plausible and would be an interesting target for neurobiological investigation. We also argue that this neuronal mechanism may have been a catalyst in natural evolution. PMID:26504200

bcc-to-hcp transformation pathways for iron versus hydrostatic pressure: Coupled shuffle and shear modes

NASA Astrophysics Data System (ADS)

Liu, J. B.; Johnson, D. D.

2009-04-01

Using density-functional theory, we calculate the potential-energy surface (PES), minimum-energy pathway (MEP), and transition state (TS) versus hydrostatic pressure σhyd for the reconstructive transformation in Fe from body-centered cubic (bcc) to hexagonal closed-packed (hcp). At fixed σhyd , the PES is described by coupled shear (γ) and shuffle (η) modes and is determined from structurally minimized hcp-bcc energy differences at a set of (η,γ) . We fit the PES using symmetry-adapted polynomials, permitting the MEP to be found analytically. The MEP is continuous and fully explains the transformation and its associated magnetization and volume discontinuity at TS. We show that σhyd (while not able to induce shear) dramatically alters the MEP to drive reconstruction by a shuffle-only mode at ≤30GPa , as observed. Finally, we relate our polynomial-based results to Landau and nudge-elastic-band approaches and show they yield incorrect MEP in general.

Convective Sedimentation of Colloidal Particles in a Bowl.

PubMed

Stiles; Kagan

1999-08-01

A physical model, which regards a colloidal dispersion as a single fluid continuum, is used to investigate cellular convection accompanying gravitational sedimentation in a hemispherical bowl with a thin cylindrical shaft along its vertical axis of symmetry. We have adapted the stream-function-vorticity form of the Navier-Stokes equations to describe momentum conservation in axially symmetric containers. These hydrodynamic equations have been coupled to the mass balance equation for binary hydrodynamic diffusion in the presence of a vertical gravitational field. Using finite-element software we have solved the equations governing coupled diffusive and hydrodynamic flow. A rapidly intensifying horizontal toroidal vortex develops around the axis of the bowl. This vortex is characterized by downward barycentric flow along the curved surface of the bowl and upward flow in the vicinity of its axis. We find that after a short period of time this large-scale cellular convection associated with the curved boundary of the bowl greatly enhances the rate of sedimentation. Copyright 1999 Academic Press.

A compact model and direct parameters extraction techniques For amorphous gallium-indium-zinc-oxide thin film transistors

NASA Astrophysics Data System (ADS)

Moldovan, Oana; Castro-Carranza, Alejandra; Cerdeira, Antonio; Estrada, Magali; Barquinha, Pedro; Martins, Rodrigo; Fortunato, Elvira; Miljakovic, Slobodan; Iñiguez, Benjamin

2016-12-01

An advanced compact and analytical drain current model for the amorphous gallium indium zinc oxide (GIZO) thin film transistors (TFTs) is proposed. Its output saturation behavior is improved by introducing a new asymptotic function. All model parameters were extracted using an adapted version of the Universal Method and Extraction Procedure (UMEM) applied for the first time for GIZO devices in a simple and direct form. We demonstrate the correct behavior of the model for negative VDS, a necessity for a complete compact model. In this way we prove the symmetry of source and drain electrodes and extend the range of applications to both signs of VDS. The model, in Verilog-A code, is implemented in Electronic Design Automation (EDA) tools, such as Smart Spice, and compared with measurements of TFTs. It describes accurately the experimental characteristics in the whole range of GIZO TFTs operation, making the model suitable for the design of circuits using these types of devices.

Electronic and ionization spectra of 1,1-diamino-2,2-dinitroethylene, FOX-7.

PubMed

Borges, Itamar

2014-03-01

Singlet, triplet and ionized states of the energetic molecule 1,1-diamino-2,2-dinitroethylene, known as FOX-7 or DADNE, were investigated using the symmetry-adapted-cluster configuration interaction (SAC-CI) ab initio wave function. The 20 computed singlet transitions, with 2 exceptions, were bright. The most intense singlet transitions were of the n₀→π type-typical of molecules having nitro groups. Fast intersystem crossing (ISC) from the 1¹A, 2¹A and 8¹A bright singlet transitions is possible. Other feasible ISC processes are discussed. The computed singlet and ionization spectra have similar features when compared to nitramide and N,N-dimethylnitramine molecules, which have only a nitro group. The ionization energies of the first 20 states have differences in comparison with Koopmans' energy values that can reach 3 eV. Moreover, the character of the first ionized states, dominated by single ionizations, is not the same when compared with the character resulting from application of Koopmans' theorem.

Assessing the polycyclic aromatic hydrocarbon anisotropic potential with application to the exfoliation energy of graphite.

PubMed

Totton, Tim S; Misquitta, Alston J; Kraft, Markus

2011-11-24

In this work we assess a recently published anisotropic potential for polycyclic aromatic hydrocarbon (PAH) molecules (J. Chem. Theory Comput. 2010, 6, 683-695). Comparison to recent high-level symmetry-adapted perturbation theory based on density functional theory (SAPT(DFT)) results for coronene (C(24)H(12)) demonstrate the transferability of the potential while highlighting some limitations with simple point charge descriptions of the electrostatic interaction. The potential is also shown to reproduce second virial coefficients of benzene (C(6)H(6)) with high accuracy, and this is enhanced by using a distributed multipole model for the electrostatic interaction. The graphene dimer interaction energy and the exfoliation energy of graphite have been estimated by extrapolation of PAH interaction energies. The contribution of nonlocal fluctuations in the π electron density in graphite have also been estimated which increases the exfoliation energy by 3.0 meV atom(-1) to 47.6 meV atom(-1), which compares well to recent theoretical and experimental results.

Noncovalent π⋅⋅⋅π interaction between graphene and aromatic molecule: Structure, energy, and nature

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Weizhou, E-mail: wzw@lynu.edu.cn, E-mail: ybw@gzu.edu.cn; Zhang, Yu; Wang, Yi-Bo, E-mail: wzw@lynu.edu.cn, E-mail: ybw@gzu.edu.cn

2014-03-07

Noncovalent π⋅⋅⋅π interactions between graphene and aromatic molecules have been studied by using density functional theory with empirical dispersion correction (ωB97X-D) combined with zeroth-order symmetry adapted perturbation theory (SAPT0). Excellent agreement of the interaction energies computed by means of ωB97X-D and spin component scaled (SCS) SAPT0 methods, respectively, shows great promise for the two methods in the study of the adsorption of aromatic molecules on graphene. The other important finding in this study is that, according to SCS-SAPT0 analyses, π⋅⋅⋅π interactions between graphene and aromatic molecules are largely dependent on both dispersion and electrostatic type interactions. It is also noticedmore » that π⋅⋅⋅π interactions become stronger and more dispersive (less electrostatic) upon substitution of the very electronegative fluorine atoms onto the aromatic molecules.« less

Generic expansion of the Jastrow correlation factor in polynomials satisfying symmetry and cusp conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lüchow, Arne, E-mail: luechow@rwth-aachen.de; Jülich Aachen Research Alliance; Sturm, Alexander

2015-02-28

Jastrow correlation factors play an important role in quantum Monte Carlo calculations. Together with an orbital based antisymmetric function, they allow the construction of highly accurate correlation wave functions. In this paper, a generic expansion of the Jastrow correlation function in terms of polynomials that satisfy both the electron exchange symmetry constraint and the cusp conditions is presented. In particular, an expansion of the three-body electron-electron-nucleus contribution in terms of cuspless homogeneous symmetric polynomials is proposed. The polynomials can be expressed in fairly arbitrary scaling function allowing a generic implementation of the Jastrow factor. It is demonstrated with a fewmore » examples that the new Jastrow factor achieves 85%–90% of the total correlation energy in a variational quantum Monte Carlo calculation and more than 90% of the diffusion Monte Carlo correlation energy.« less

Wave Function and Emergent SU(2) Symmetry in the νT=1 Quantum Hall Bilayer

NASA Astrophysics Data System (ADS)

Lian, Biao; Zhang, Shou-Cheng

2018-02-01

We propose a trial wave function for the quantum Hall bilayer system of total filling factor νT=1 at a layer distance d to magnetic length ℓ ratio d /ℓ=κc 1≈1.1 , where the lowest charged excitation is known to have a level crossing. The wave function has two-particle correlations, which fit well with those in previous numerical studies, and can be viewed as a Bose-Einstein condensate of free excitons formed by composite bosons and anticomposite bosons in different layers. We show the free nature of these excitons indicating an emergent SU(2) symmetry for the composite bosons at d /ℓ=κc 1, which leads to the level crossing in low-lying charged excitations. We further show the overlap between the trial wave function, and the ground state of a small size exact diagonalization is peaked near d /ℓ=κc 1, which supports our theory.

Critical flavor number of the Thirring model in three dimensions

NASA Astrophysics Data System (ADS)

Wellegehausen, Björn H.; Schmidt, Daniel; Wipf, Andreas

2017-11-01

The Thirring model is a four-fermion theory with a current-current interaction and U (2 N ) chiral symmetry. It is closely related to three-dimensional QED and other models used to describe properties of graphene. In addition, it serves as a toy model to study chiral symmetry breaking. In the limit of flavor number N →1 /2 it is equivalent to the Gross-Neveu model, which shows a parity-breaking discrete phase transition. The model was already studied with different methods, including Dyson-Schwinger equations, functional renormalization group methods, and lattice simulations. Most studies agree that there is a phase transition from a symmetric phase to a spontaneously broken phase for a small number of fermion flavors, but no symmetry breaking for large N . But there is no consensus on the critical flavor number Ncr above which there is no phase transition anymore and on further details of the critical behavior. Values of N found in the literature vary between 2 and 7. All earlier lattice studies were performed with staggered fermions. Thus it is questionable if in the continuum limit the lattice model recovers the internal symmetries of the continuum model. We present new results from lattice Monte Carlo simulations of the Thirring model with SLAC fermions which exactly implement all internal symmetries of the continuum model even at finite lattice spacing. If we reformulate the model in an irreducible representation of the Clifford algebra, we find, in contradiction to earlier results, that the behavior for even and odd flavor numbers is very different: for even flavor numbers, chiral and parity symmetry are always unbroken; for odd flavor numbers, parity symmetry is spontaneously broken below the critical flavor number Nircr=9 , while chiral symmetry is still unbroken.

Using Symmetry to Design Self-Assembling Protein Cages and Nanomaterials on the Mid-Nanometer Scale

NASA Astrophysics Data System (ADS)

Yeates, Todd

Self-assembling molecular structures having diverse cellular functions are widespread in nature. Some of the largest and most sophisticated types are built from many copies of the same or similar protein molecules arranged following principles of symmetry. A long-standing engineering goal has been to design novel protein molecules to self-assemble into geometrically specific structures similar to the extraordinary structures that have evolved in Nature. Practical routes to this goal have been developed by using ideas in symmetry to articulate the minimum design requirements for achieving various types of symmetric architectures, including cages, extended two-dimensional layers, and three-dimensional crystalline materials. The key requirement is that two distinct self-associating interfaces, each conferring one element of rotational symmetry, have to be engineered into the protein molecule (or molecules), following particular geometric specifications. The main principle is that combining two separate symmetry elements into a single molecular entity produces a molecule that necessarily assembles into an architecture dictated by a symmetry group that is the product of the two simpler contributing symmetries. Recent experiments have demonstrated success using a variety of symmetry-based strategies. Strategic variations are emerging that differ from each other with respect to biophysical features such as flexibility vs rigidity in the assembled structures, and with respect to design aspects such as whether the protein interfaces are inherited from natural oligomeric proteins or are designed de novo by advanced computational methods. The success of these strategies has been proven by determining crystal structures of several giant, self-assembling protein cages and clusters (10-25 nm in diameter), created by design. The ability to create sophisticated supramolecular structures from designed protein subunits opens the way to broad applications in synthetic biology and nanotechnology.

Spiers Memorial Lecture. Quantum chemistry: the first seventy years.

PubMed

McWeeny, Roy

2007-01-01

Present-day theoretical chemistry is rooted in Quantum Mechanics. The aim of the opening lecture is to trace the evolution of Quantum Chemistry from the Heitler-London paper of 1927 up to the end of the last century, emphasizing concepts rather than calculations. The importance of symmetry concepts became evident in the early years: one thinks of the necessary anti-symmetry of the wave function under electron permutations, the Pauli principle, the aufbau scheme, and the classification of spectroscopic states. But for chemists perhaps the key concept is embodied in the Hellmann-Feynman theorem, which provides a pictorial interpretation of chemical bonding in terms of classical electrostatic forces exerted on the nuclei by the electron distribution. Much of the lecture is concerned with various electron distribution functions--the electron density, the current density, the spin density, and other 'property densities'--and with their use in interpreting both molecular structure and molecular properties. Other topics touched upon include Response theory and propagators; Chemical groups in molecules and the group function approach; Atoms in molecules and Bader's theory; Electron correlation and the 'pair function'. Finally, some long-standing controversies, in particular the EPR paradox, are re-examined in the context of molecular dissociation. By admitting the concept of symmetry breaking, along with the use of the von Neumann-Dirac statistical ensemble, orthodox quantum mechanics can lead to a convincing picture of the dissociation mechanism.

Bound-Preserving Discontinuous Galerkin Methods for Conservative Phase Space Advection in Curvilinear Coordinates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mezzacappa, Anthony; Endeve, Eirik; Hauck, Cory D.

We extend the positivity-preserving method of Zhang & Shu [49] to simulate the advection of neutral particles in phase space using curvilinear coordinates. The ability to utilize these coordinates is important for non-equilibrium transport problems in general relativity and also in science and engineering applications with specific geometries. The method achieves high-order accuracy using Discontinuous Galerkin (DG) discretization of phase space and strong stabilitypreserving, Runge-Kutta (SSP-RK) time integration. Special care in taken to ensure that the method preserves strict bounds for the phase space distribution function f; i.e., f ϵ [0, 1]. The combination of suitable CFL conditions and themore » use of the high-order limiter proposed in [49] is su cient to ensure positivity of the distribution function. However, to ensure that the distribution function satisfies the upper bound, the discretization must, in addition, preserve the divergencefree property of the phase space ow. Proofs that highlight the necessary conditions are presented for general curvilinear coordinates, and the details of these conditions are worked out for some commonly used coordinate systems (i.e., spherical polar spatial coordinates in spherical symmetry and cylindrical spatial coordinates in axial symmetry, both with spherical momentum coordinates). Results from numerical experiments - including one example in spherical symmetry adopting the Schwarzschild metric - demonstrate that the method achieves high-order accuracy and that the distribution function satisfies the maximum principle.« less

Relationship between characteristics on magnetic resonance imaging and motor outcomes in children with cerebral palsy and white matter injury.

PubMed

Reid, Susan M; Ditchfield, Michael R; Bracken, Jenny; Reddihough, Dinah S

2015-01-01

In a population cohort of children with white matter injury (WMI) and cerebral palsy (CP), we aimed to describe the magnetic resonance imaging (MRI) characteristics, identify key structure-function relationships, and classify the severity of WMI in a clinically relevant way. Stratified on MRI laterality/symmetry, variables indicating the extent and location of cerebral abnormalities for 272 children with CP and WMI on chronic-phase MRI were related to gross motor function and motor topography using univariable and multivariable approaches. We found that symmetrical involvement, severe WM loss in the hemispheres and corpus callosum, and cerebellar involvement were the strongest predictors of poor gross motor function, but the final model explained only a small proportion of the variability. Bilateral, extensive WM loss was more likely to result in quadriplegia, whereas volume loss in the posterior-mid WM more frequently resulted in diplegia. The extent and location of MRI abnormalities differed according to laterality/symmetry; asymmetry was associated with less extensive hemispheric involvement than symmetrical WMI, and unilateral lesions were more focal and located more anteriorly. In summary, laterality/symmetry of WMI, possibly reflecting different pathogenic mechanisms, together with extent of WM loss and cerebellar abnormality predicted gross motor function in CP, but to a limited extent. Copyright © 2015 Elsevier Ltd. All rights reserved.

Complete theory of symmetry-based indicators of band topology.

PubMed

Po, Hoi Chun; Vishwanath, Ashvin; Watanabe, Haruki

2017-06-30

The interplay between symmetry and topology leads to a rich variety of electronic topological phases, protecting states such as the topological insulators and Dirac semimetals. Previous results, like the Fu-Kane parity criterion for inversion-symmetric topological insulators, demonstrate that symmetry labels can sometimes unambiguously indicate underlying band topology. Here we develop a systematic approach to expose all such symmetry-based indicators of band topology in all the 230 space groups. This is achieved by first developing an efficient way to represent band structures in terms of elementary basis states, and then isolating the topological ones by removing the subset of atomic insulators, defined by the existence of localized symmetric Wannier functions. Aside from encompassing all earlier results on such indicators, including in particular the notion of filling-enforced quantum band insulators, our theory identifies symmetry settings with previously hidden forms of band topology, and can be applied to the search for topological materials.Understanding the role of topology in determining electronic structure can lead to the discovery, or appreciation, of materials with exotic properties such as protected surface states. Here, the authors present a framework for identifying topologically distinct band-structures for all 3D space groups.

Field-theory representation of gauge-gravity symmetry-protected topological invariants, group cohomology, and beyond.

PubMed

Wang, Juven C; Gu, Zheng-Cheng; Wen, Xiao-Gang

2015-01-23

The challenge of identifying symmetry-protected topological states (SPTs) is due to their lack of symmetry-breaking order parameters and intrinsic topological orders. For this reason, it is impossible to formulate SPTs under Ginzburg-Landau theory or probe SPTs via fractionalized bulk excitations and topology-dependent ground state degeneracy. However, the partition functions from path integrals with various symmetry twists are universal SPT invariants, fully characterizing SPTs. In this work, we use gauge fields to represent those symmetry twists in closed spacetimes of any dimensionality and arbitrary topology. This allows us to express the SPT invariants in terms of continuum field theory. We show that SPT invariants of pure gauge actions describe the SPTs predicted by group cohomology, while the mixed gauge-gravity actions describe the beyond-group-cohomology SPTs. We find new examples of mixed gauge-gravity actions for U(1) SPTs in (4+1)D via the gravitational Chern-Simons term. Field theory representations of SPT invariants not only serve as tools for classifying SPTs, but also guide us in designing physical probes for them. In addition, our field theory representations are independently powerful for studying group cohomology within the mathematical context.

Visual and analytical strategies in spatial visualisation: perspectives from bilateral symmetry and reflection

NASA Astrophysics Data System (ADS)

Ramful, Ajay; Ho, Siew Yin; Lowrie, Tom

2015-12-01

This inquiry presents two fine-grained case studies of students demonstrating different levels of cognitive functioning in relation to bilateral symmetry and reflection. The two students were asked to solve four sets of tasks and articulate their reasoning in task-based interviews. The first participant, Brittany, focused essentially on three criteria, namely (1) equidistance, (2) congruence of sides and (3) `exactly opposite' as the intuitive counterpart of perpendicularity for performing reflection. On the other hand, the second participant, Sara, focused on perpendicularity and equidistance, as is the normative procedure. Brittany's inadequate knowledge of reflection shaped her actions and served as a validation for her solutions. Intuitively, her visual strategies took over as a fallback measure to maintain congruence of sides in the absence of a formal notion of perpendicularity. In this paper, we address some of the well-known constraints that students encounter in dealing with bilateral symmetry and reflection, particularly situations involving inclined line of symmetry. Importantly, we make an attempt to show how visual and analytical strategies interact in the production of a reflected image. Our findings highlight the necessity to give more explicit attention to the notion of perpendicularity in bilateral symmetry and reflection tasks.

Theory of nodal s ±-wave pairing symmetry in the Pu-based 115 superconductor family

DOE PAGES

Das, Tanmoy; Zhu, Jian -Xin; Graf, Matthias J.

2015-02-27

The spin-fluctuation mechanism of superconductivity usually results in the presence of gapless or nodal quasiparticle states in the excitation spectrum. Nodal quasiparticle states are well established in copper-oxide, and heavy-fermion superconductors, but not in iron-based superconductors. Here, we study the pairing symmetry and mechanism of a new class of plutonium-based high-T c superconductors and predict the presence of a nodal s⁺⁻ wave pairing symmetry in this family. Starting from a density-functional theory (DFT) based electronic structure calculation we predict several three-dimensional (3D) Fermi surfaces in this 115 superconductor family. We identify the dominant Fermi surface “hot-spots” in the inter-band scatteringmore » channel, which are aligned along the wavevector Q = (π, π, π), where degeneracy could induce sign-reversal of the pairing symmetry. Our calculation demonstrates that the s⁺⁻ wave pairing strength is stronger than the previously thought d-wave pairing; and more importantly, this pairing state allows for the existence of nodal quasiparticles. Finally, we predict the shape of the momentum- and energy-dependent magnetic resonance spectrum for the identification of this pairing symmetry.« less

Ultrafast light-induced symmetry changes in single BaTiO 3 nanowires

DOE PAGES

Kuo, Yi -Hong; Nah, Sanghee; He, Kai; ...

2017-01-23

The coupling of light to nanoscale ferroelectric materials enables novel means of controlling their coupled degrees of freedom and engineering new functionality. Here we present femtosecond time-resolution nonlinear-optical measurements of light-induced dynamics within single ferroelectric barium titanate nanowires. By analyzing the time-dependent and polarization-dependent second harmonic intensity generated by the nanowire, we identify its crystallographic orientation and then make use of this information in order to probe its dynamic structural response and change in symmetry. Here, we show that photo-excitation leads to ultrafast, non-uniform modulations in the second order nonlinear susceptibility tensor, indicative of changes in the local symmetry ofmore » the nanostructure occurring on sub-picosecond time-scales.« less

Parity-Time Symmetry Breaking in Spin Chains.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Galda, Alexey; Vinokur, Valerii M.

We investigate nonequilibrium phase transitions in classical Heisenberg spin chains associated with spontaneous breaking of parity-time (PT) symmetry of the system under the action of Slonczewski spin-transfer torque (STT) modeled by an applied imaginary magnetic field. We reveal the STT-driven PT symmetry-breaking phase transition between the regimes of precessional and exponentially damped spin dynamics and show that its several properties can be derived from the distribution of zeros of the system's partition function, the approach first introduced by Yang and Lee for studying equilibrium phase transitions in Ising spin chains. The physical interpretation of imaginary magnetic field as describing themore » action of nonconservative forces opens the possibility of direct observations of Lee-Yang zeros in nonequilibrium physical systems.« less

Gap Symmetry of the Heavy Fermion Superconductor CeCu2Si2 at Ambient Pressure

NASA Astrophysics Data System (ADS)

Li, Yu; Liu, Min; Fu, Zhaoming; Chen, Xiangrong; Yang, Fan; Yang, Yi-feng

2018-05-01

Recent observations of two nodeless gaps in superconducting CeCu2 Si2 have raised intensive debates on its exact gap symmetry, while a satisfactory theoretical basis is still lacking. Here we propose a phenomenological approach to calculate the superconducting gap functions, taking into consideration both the realistic Fermi surface topology and the intra- and interband quantum critical scatterings. Our calculations yield a nodeless s±-wave solution in the presence of strong interband pairing interaction, in good agreement with experiments. This provides a possible basis for understanding the superconducting gap symmetry of CeCu2 Si2 at ambient pressure and indicates the potential importance of multiple Fermi surfaces and interband pairing interaction in understanding heavy fermion superconductivity.

Basic modelling of transport in 2D wave-mechanical nanodots and billiards with balanced gain and loss mediated by complex potentials

NASA Astrophysics Data System (ADS)

Berggren, Karl-Fredrik; Tellander, Felix; Yakimenko, Irina

2018-05-01

Non-Hermitian quantum mechanics with parity-time (PT) symmetry is presently gaining great interest, especially within the fields of photonics and optics. Here, we give a brief overview of low-dimensional semiconductor nanodevices using the example of a quantum dot with input and output leads, which are mimicked by imaginary potentials for gain and loss, and how wave functions, particle flow, coalescence of levels and associated breaking of PT symmetry may be analysed within such a framework. Special attention is given to the presence of exceptional points and symmetry breaking. Related features for musical string instruments and ‘wolf-notes’ are outlined briefly with suggestions for further experiments.

Symmetry lowering of pentacene molecular states interacting with a Cu surface

NASA Astrophysics Data System (ADS)

Baldacchini, Chiara; Mariani, Carlo; Betti, Maria Grazia; Vobornik, Ivana; Fujii, Jun; Annese, Emilia; Rossi, Giorgio; Ferretti, Andrea; Calzolari, Arrigo; di Felice, Rosa; Ruini, Alice; Molinari, Elisa

2007-12-01

Pentacene adsorbed on the Cu(119) vicinal surface forms long-range ordered chain structures. Photoemission spectroscopy measurements and ab initio density functional theory simulations provide consistent evidences that pentacene molecular orbitals mix with the copper bands, giving rise to interaction states localized at the interface. Angular-resolved and polarization dependent photoemission spectroscopy shows that most of the pentacene derived intensity is strongly dichroic. The symmetry of the molecular states of the free pentacene molecules is reduced upon adsorption on Cu(119), as a consequence of the molecule-metal interaction. Theoretical results show a redistribution of the charge density in π molecular states close to the Fermi level, consistent with the photoemission intensities (density of states) and polarization dependence (orbital symmetry).

Parity-time symmetry breaking in spin chains

NASA Astrophysics Data System (ADS)

Galda, Alexey; Vinokur, Valerii M.

2018-05-01

We investigate nonequilibrium phase transitions in classical Heisenberg spin chains associated with spontaneous breaking of parity-time (PT ) symmetry of the system under the action of Slonczewski spin-transfer torque (STT) modeled by an applied imaginary magnetic field. We reveal the STT-driven PT symmetry-breaking phase transition between the regimes of precessional and exponentially damped spin dynamics and show that its several properties can be derived from the distribution of zeros of the system's partition function, the approach first introduced by Yang and Lee for studying equilibrium phase transitions in Ising spin chains. The physical interpretation of imaginary magnetic field as describing the action of nonconservative forces opens the possibility of direct observations of Lee-Yang zeros in nonequilibrium physical systems.

On the simplest scale invariant tree-tensor-states preserving the quantum symmetries of the antiferromagnetic XXZ chain

NASA Astrophysics Data System (ADS)

Monthus, Cécile

2018-03-01

For the line of critical antiferromagnetic XXZ chains with coupling J  >  0 and anisotropy 0<Δ ≤slant 1 , we describe how the block-spin renormalization procedure preserving the SU q (2) symmetry introduced by Martin-Delgado and Sierra (1996 Phys. Rev. Lett. 76 1146) can be reformulated as the translation-invariant scale-invariant tree-tensor-state of the smallest dimension that is compatible with the quantum symmetries of the model. The properties of this tree-tensor-state are studied in detail via the ground-state energy, the magnetizations and the staggered magnetizations, as well as the Shannon-Renyi entropies characterizing the multifractality of the components of the wave function.

Symmetry Transition Preserving Chirality in QCD: A Versatile Random Matrix Model

NASA Astrophysics Data System (ADS)

Kanazawa, Takuya; Kieburg, Mario

2018-06-01

We consider a random matrix model which interpolates between the chiral Gaussian unitary ensemble and the Gaussian unitary ensemble while preserving chiral symmetry. This ensemble describes flavor symmetry breaking for staggered fermions in 3D QCD as well as in 4D QCD at high temperature or in 3D QCD at a finite isospin chemical potential. Our model is an Osborn-type two-matrix model which is equivalent to the elliptic ensemble but we consider the singular value statistics rather than the complex eigenvalue statistics. We report on exact results for the partition function and the microscopic level density of the Dirac operator in the ɛ regime of QCD. We compare these analytical results with Monte Carlo simulations of the matrix model.

Asymptotic forms for the energy of force-free magnetic field ion figurations of translational symmetry

NASA Technical Reports Server (NTRS)

Sturrock, P. A.; Antiochos, S. K.; Klinchuk, J. A.; Roumeliotis, G.

1994-01-01

It is known from computer calculations that if a force-free magnetic field configuration is stressed progressively by footpoint displacements, the configuration expands and approaches the open configuration with the same surface flux distribution and the energy of the field increases progressively. For configurations of translationalsymmetry, it has been found empirically that the energy tends asymptotically to a certain functional form. It is here shown that analysis of a simple model of the asymptotic form of force-free fields of translational symmetry leads to and therefore justifies this functional form. According to this model, the field evolves in a well-behaved manner with no indication of instability or loss of equilibrium.

Chiral-symmetry breaking and confinement in Minkowski space

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biernat, Elmer P.; Pena, M. T.; Ribiero, J. E.

2016-01-01

We present a model for the quark-antiquark interaction formulated in Minkowski space using the Covariant Spectator Theory. The quark propagators are dressed with the same kernel that describes the interaction between different quarks. By applying the axial-vector Ward-Takahashi identity we show that our model satisfies the Adler-zero constraint imposed by chiral symmetry. For this model, our Minkowski-space results of the dressed quark mass function are compared to lattice QCD data obtained in Euclidean space. The mass function is then used in the calculation of the electromagnetic pion form factor in relativistic impulse approximation, and the results are presented and comparedmore » with the experimental data from JLab.« less

Chiral-symmetry breaking and confinement in Minkowski space

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biernat, Elmar P.; Peña, M. T.; Departamento de Física, Instituto Superior Técnico

2016-01-22

We present a model for the quark-antiquark interaction formulated in Minkowski space using the Covariant Spectator Theory. The quark propagators are dressed with the same kernel that describes the interaction between different quarks. By applying the axial-vector Ward-Takahashi identity we show that our model satisfies the Adler-zero constraint imposed by chiral symmetry. For this model, our Minkowski-space results of the dressed quark mass function are compared to lattice QCD data obtained in Euclidean space. The mass function is then used in the calculation of the electromagnetic pion form factor in relativistic impulse approximation, and the results are presented and comparedmore » with the experimental data from JLab.« less

Application of Density Functional Theory to Systems Containing Metal Atoms

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Arnold, James O. (Technical Monitor)

1997-01-01

The accuracy of density functional theory (DFT) for problems involving metal atoms is considered. The DFT results are compared with experiment as well as results obtained using the coupled cluster approach. The comparisons include geometries, frequencies, and bond energies. The systems considered include MO2, M(OH)+(sub n), MNO+, and MCO+(sub 2). The DFT works well for frequencies and geometries, even in cases with symmetry breaking; however, some examples have been found where the symmetry breaking is quite severe and the DFT methods do not work well. The calculation of bond energies is more difficult and examples of the successes as well as failures of DFT will be given.

Probing the nuclear symmetry energy at high densities with nuclear reactions

NASA Astrophysics Data System (ADS)

Leifels, Y.

2017-11-01

The nuclear equation of state is a topic of highest current interest in nuclear structure and reactions as well as in astrophysics. The symmetry energy is the part of the equation of state which is connected to the asymmetry in the neutron/proton content. During recent years a multitude of experimental and theoretical efforts on different fields have been undertaken to constraint its density dependence at low densities but also above saturation density (ρ_0=0.16 fm ^{-3} . Conventionally the symmetry energy is described by its magnitude S_v and the slope parameter L , both at saturation density. Values of L = 44 -66MeV and S_v=31 -33MeV have been deduced in recent compilations of nuclear structure, heavy-ion reaction and astrophysics data. Apart from astrophysical data on mass and radii of neutron stars, heavy-ion reactions at incident energies of several 100MeV are the only means do access the high density behaviour of the symmetry energy. In particular, meson production and collective flows upto about 1 AGeV are predicted to be sensitive to the slope of the symmetry energy as a function of density. From the measurement of elliptic flow of neutrons with respect to charged particles at GSI, a more stringent constraint for the slope of the symmetry energy at supra-saturation densities has been deduced. Future options to reach even higher densities will be discussed.

Merging symmetry projection methods with coupled cluster theory: Lessons from the Lipkin model Hamiltonian

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wahlen-Strothman, J. M.; Henderson, T. H.; Hermes, M. R.

Coupled cluster and symmetry projected Hartree-Fock are two central paradigms in electronic structure theory. However, they are very different. Single reference coupled cluster is highly successful for treating weakly correlated systems, but fails under strong correlation unless one sacrifices good quantum numbers and works with broken-symmetry wave functions, which is unphysical for finite systems. Symmetry projection is effective for the treatment of strong correlation at the mean-field level through multireference non-orthogonal configuration interaction wavefunctions, but unlike coupled cluster, it is neither size extensive nor ideal for treating dynamic correlation. We here examine different scenarios for merging these two dissimilar theories.more » We carry out this exercise over the integrable Lipkin model Hamiltonian, which despite its simplicity, encompasses non-trivial physics for degenerate systems and can be solved via diagonalization for a very large number of particles. We show how symmetry projection and coupled cluster doubles individually fail in different correlation limits, whereas models that merge these two theories are highly successful over the entire phase diagram. Despite the simplicity of the Lipkin Hamiltonian, the lessons learned in this work will be useful for building an ab initio symmetry projected coupled cluster theory that we expect to be accurate in the weakly and strongly correlated limits, as well as the recoupling regime.« less

Clash of symmetries in a Randall-Sundrum-like spacetime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dando, Gareth; George, Damien P.; Volkas, Raymond R.

2005-08-15

We present a toy model that exhibits clash-of-symmetries style Higgs field kink configurations in a Randall-Sundrum-like spacetime. The model has two complex scalar fields {phi}{sub 1,2}, with a sextic potential obeying global U(1)xU(1) and discrete {phi}{sub 1}{r_reversible}{phi}{sub 2} interchange symmetries. The scalar fields are coupled to 4+1 dimensional gravity endowed with a bulk cosmological constant. We show that the coupled Einstein-Higgs field equations have an interesting analytic solution provided the sextic potential adopts a particular form. The 4+1 metric is shown to be that of a smoothed-out Randall-Sundrum type of spacetime. The thin-brane Randall-Sundrum limit, whereby the Higgs field kinksmore » become step functions, is carefully defined in terms of the fundamental parameters in the action. The 'clash-of-symmetries' feature, defined in previous papers, is manifested here through the fact that both of the U(1) symmetries are spontaneously broken at all nonasymptotic points in the extra dimension w. One of the U(1)'s is asymptotically restored as w{yields}-{infinity}, with the other U(1) restored as w{yields}+{infinity}. The spontaneously broken discrete symmetry ensures topological stability. In the gauged version of this model we find new flat-space solutions, but in the warped metric case we have been unable to find any solutions with nonzero gauge fields.« less

Argyres–Douglas theories, S 1 reductions, and topological symmetries

DOE PAGES

Buican, Matthew; Nishinaka, Takahiro

2015-12-21

In a recent paper, we proposed closed-form expressions for the superconformal indices of the (A(1), A(2n-3)) and(A(1), D-2n) Argyres-Douglas (AD) superconformal field theories (SCFTs) in the Schur limit. Following up on our results, we turn our attention to the small S-1 regime of these indices. As expected on general grounds, our study reproduces the S-3 partition functions of the resulting dimensionally reduced theories. However, we show that in all cases-with the exception of the reduction of the (A(1), D-4) SCFTcertain imaginary partners of real mass terms are turned on in the corresponding mirror theories. We interpret these deformations as Rmore » symmetry mixing with the topological symmetries of the direct S-1 reductions. Moreover, we argue that these shifts occur in any of our theories whose four-dimensional N = 2 superconformal U(1)(R) symmetry does not obey an SU(2) quantization condition. We then use our R symmetry map to find the fourdimensional ancestors of certain three-dimensional operators. Somewhat surprisingly, this picture turns out to imply that the scaling dimensions of many of the chiral operators of the four-dimensional theory are encoded in accidental symmetries of the three-dimensional theory. We also comment on the implications of our work on the space of general N = 2 SCFTs.« less

Argyres–Douglas theories, S 1 reductions, and topological symmetries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Buican, Matthew; Nishinaka, Takahiro

In a recent paper, we proposed closed-form expressions for the superconformal indices of the (A(1), A(2n-3)) and(A(1), D-2n) Argyres-Douglas (AD) superconformal field theories (SCFTs) in the Schur limit. Following up on our results, we turn our attention to the small S-1 regime of these indices. As expected on general grounds, our study reproduces the S-3 partition functions of the resulting dimensionally reduced theories. However, we show that in all cases-with the exception of the reduction of the (A(1), D-4) SCFTcertain imaginary partners of real mass terms are turned on in the corresponding mirror theories. We interpret these deformations as Rmore » symmetry mixing with the topological symmetries of the direct S-1 reductions. Moreover, we argue that these shifts occur in any of our theories whose four-dimensional N = 2 superconformal U(1)(R) symmetry does not obey an SU(2) quantization condition. We then use our R symmetry map to find the fourdimensional ancestors of certain three-dimensional operators. Somewhat surprisingly, this picture turns out to imply that the scaling dimensions of many of the chiral operators of the four-dimensional theory are encoded in accidental symmetries of the three-dimensional theory. We also comment on the implications of our work on the space of general N = 2 SCFTs.« less

Symmetry breaking: a tool to unveil the topology of chaotic scattering with three degrees of freedom

NASA Astrophysics Data System (ADS)

Jung, Christof; Zapfe, W. P. Karel; Merlo, Olivier; Seligman, T. H.

2010-12-01

We shall use symmetry breaking as a tool to attack the problem of identifying the topology of chaotic scatteruing with more then two degrees of freedom. specifically we discuss the structure of the homoclinic/heteroclinic tangle and the connection between the chaotic invariant set, the scattering functions and the singularities in the cross section for a class of scattering systems with one open and two closed degrees of freedom.

New Possible Structure of Silicide Mg2Si under Pressure

NASA Astrophysics Data System (ADS)

Luniakov, Yu. V.

2018-05-01

As a result of an evolutionary search based on the density functional theory, a new low-symmetry structure of silicide Mg2Si under pressure was discovered. This structure can exist along with the known structures of the symmetry Pnma and P63/mmc and is stable at a pressure of about 20 GPa. The lattice parameters of the discovered structure are in better agreement with the experimental values than the lattice parameters of the known structures.

Symmetry breaking: a tool to unveil the topology of chaotic scattering with three degrees of freedom

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jung, Christof; Zapfe, W. P. Karel; Seligman, T. H.

2010-12-23

We shall use symmetry breaking as a tool to attack the problem of identifying the topology of chaotic scatteruing with more then two degrees of freedom. specifically we discuss the structure of the homoclinic/heteroclinic tangle and the connection between the chaotic invariant set, the scattering functions and the singularities in the cross section for a class of scattering systems with one open and two closed degrees of freedom.

A Simplified Approach to the Basis Functions of Symmetry Operations and Terms of Metal Complexes in an Octahedral Field with d[superscript 1] to d[superscript 9] Configurations

ERIC Educational Resources Information Center

Lee, Liangshiu

2010-01-01

The basis sets for symmetry operations of d[superscript 1] to d[superscript 9] complexes in an octahedral field and the resulting terms are derived for the ground states and spin-allowed excited states. The basis sets are of fundamental importance in group theory. This work addresses such a fundamental issue, and the results are pedagogically…

Observation time scale, free-energy landscapes, and molecular symmetry

PubMed Central

Wales, David J.; Salamon, Peter

2014-01-01

When structures that interconvert on a given time scale are lumped together, the corresponding free-energy surface becomes a function of the observation time. This view is equivalent to grouping structures that are connected by free-energy barriers below a certain threshold. We illustrate this time dependence for some benchmark systems, namely atomic clusters and alanine dipeptide, highlighting the connections to broken ergodicity, local equilibrium, and “feasible” symmetry operations of the molecular Hamiltonian. PMID:24374625

Effects of Game-Based Constraint-Induced Movement Therapy on Balance in Patients with Stroke: A Single-Blind Randomized Controlled Trial.

PubMed

Choi, Ho-Suk; Shin, Won-Seob; Bang, Dae-Hyouk; Choi, Sung-Jin

2017-03-01

The aims of this work were to determine whether game-based constraint-induced movement therapy (CIMT) is effective at improving balance ability in patients with stroke, and to provide clinical knowledge of game-based training that allows application of CIMT to the lower extremities. Thirty-six patients with chronic stroke were randomly assigned to game-based CIMT (n = 12), general game-based training (n = 12), and conventional (n = 12) groups. All interventions were conducted 3 times a week for 4 weeks. The static balance control and weight-bearing symmetry were assessed, and the Functional Reach Test (FRT), modified Functional Reach Test (mFRT), and Timed Up and Go (TUG) test were performed to evaluate balance ability. All 3 groups showed significant improvement in anterior-posterior axis (AP-axis) distance, sway area, weight-bearing symmetry, FRT, mFRT, and TUG test after the intervention (P < 0.05). Post hoc analysis revealed significant differences in AP-axis, and sway area, weight-bearing symmetry of the game-based CIMT group compared with the other group (P < 0.05). Although the general game-based training and the game-based CIMT both improved on static and dynamic balance ability, game-based CIMT had a larger effect on static balance control, weight-bearing symmetry, and side-to-side weight shift.

Adaptive identification of vessel's added moments of inertia with program motion

NASA Astrophysics Data System (ADS)

Alyshev, A. S.; Melnikov, V. G.

2018-05-01

In this paper, we propose a new experimental method for determining the moments of inertia of the ship model. The paper gives a brief review of existing methods, a description of the proposed method and experimental stand, test procedures and calculation formulas and experimental results. The proposed method is based on the energy approach with special program motions. The ship model is fixed in a special rack consisting of a torsion element and a set of additional servo drives with flywheels (reactive wheels), which correct the motion. The servo drives with an adaptive controller provide the symmetry of the motion, which is necessary for the proposed identification procedure. The effectiveness of the proposed approach is confirmed by experimental results.

Toward an effective field theory approach to reheating

NASA Astrophysics Data System (ADS)

Özsoy, Ogan; Giblin, John T.; Nesbit, Eva; Şengör, Gizem; Watson, Scott

2017-12-01

We investigate whether effective field theory (EFT) approaches, which have been useful in examining inflation and dark energy, can also be used to establish a systematic approach to inflationary reheating. We consider two methods. First, we extend Weinberg's background EFT to the end of inflation and reheating. We establish when parametric resonance and decay of the inflaton occurs, but also find intrinsic theoretical limitations, which make it difficult to capture some reheating models. This motivates us to next consider Cheung et al.'s EFT approach, which instead focuses on perturbations and the symmetry breaking induced by the cosmological background. Adapting the latter approach to reheating implies some new and important differences compared to the EFT of inflation. In particular, there are new hierarchical scales, and we must account for inflaton oscillations during reheating, which lead to discrete symmetry breaking. Guided by the fundamental symmetries, we construct the EFT of reheating, and as an example of its usefulness we establish a new class of reheating models and the corresponding predictions for gravity wave observations. In this paper we primarily focus on the first stages of preheating. We conclude by discussing challenges for the approach and future directions. This paper builds on ideas first proposed in the paper [O. Ozsoy, G. Sengor, K. Sinha, and S. Watson, arXiv:1507.06651.].

Numerical relativity in spherical coordinates with the Einstein Toolkit

NASA Astrophysics Data System (ADS)

Mewes, Vassilios; Zlochower, Yosef; Campanelli, Manuela; Ruchlin, Ian; Etienne, Zachariah B.; Baumgarte, Thomas W.

2018-04-01

Numerical relativity codes that do not make assumptions on spatial symmetries most commonly adopt Cartesian coordinates. While these coordinates have many attractive features, spherical coordinates are much better suited to take advantage of approximate symmetries in a number of astrophysical objects, including single stars, black holes, and accretion disks. While the appearance of coordinate singularities often spoils numerical relativity simulations in spherical coordinates, especially in the absence of any symmetry assumptions, it has recently been demonstrated that these problems can be avoided if the coordinate singularities are handled analytically. This is possible with the help of a reference-metric version of the Baumgarte-Shapiro-Shibata-Nakamura formulation together with a proper rescaling of tensorial quantities. In this paper we report on an implementation of this formalism in the Einstein Toolkit. We adapt the Einstein Toolkit infrastructure, originally designed for Cartesian coordinates, to handle spherical coordinates, by providing appropriate boundary conditions at both inner and outer boundaries. We perform numerical simulations for a disturbed Kerr black hole, extract the gravitational wave signal, and demonstrate that the noise in these signals is orders of magnitude smaller when computed on spherical grids rather than Cartesian grids. With the public release of our new Einstein Toolkit thorns, our methods for numerical relativity in spherical coordinates will become available to the entire numerical relativity community.

Comment on "Nonuniqueness of algebraic first-order density-matrix functionals"

NASA Astrophysics Data System (ADS)

Gritsenko, O. V.

2018-02-01

Wang and Knowles (WK) [Phys. Rev. A 92, 012520 (2015), 10.1103/PhysRevA.92.012520] have given a counterexample to the conventional in reduced density-matrix functional theory representation of the second-order reduced density matrix (2RDM) Γi j ,k l in the basis of the natural orbitals as a function Γi j ,k l(n ) of the orbital occupation numbers (ONs) ni. The observed nonuniqueness of Γi j ,k l for prototype systems of different symmetry has been interpreted as the inherent inability of ON functions to reproduce the 2RDM, due to the insufficient information contained in the 1RDM spectrum. In this Comment, it is argued that, rather than totally invalidating Γi j ,k l(n ) , the WK example exposes its symmetry dependence which, as well as the previously established analogous dependence in density functional theory, is demonstrated with a general formulation based on the Levy constrained search.

Asymmetrical Pedaling Patterns in Parkinson's Disease Patients

PubMed Central

Penko, Amanda L.; Hirsch, Joshua R.; Voelcker-Rehage, Claudia; Martin, Philip E.; Blackburn, Gordon; Alberts, Jay L.

2015-01-01

Background Approximately 1.5 million Americans are affected by Parkinson's disease [1] which includes the symptoms of postural instability and gait dysfunction. Currently, clinical evaluations of postural instability and gait dysfunction consist of a subjective rater assessment of gait patterns using items from the Unified Parkinson's Disease Rating Scale, and assessments can be insensitive to the effectiveness of medical interventions. Current research suggests the importance of cycling for Parkinson's disease patients, and while Parkinson's gait has been evaluated in previous studies, little is known about lower extremity control during cycling. The purpose of this study is to examine the lower extremity coordination patterns of Parkinson's patients during cycling. Methods Twenty five participants, ages 44-72, with a clinical diagnosis of idiopathic Parkinson's disease participated in an exercise test on a cycle ergometer that was equipped with pedal force measurements. Crank torque, crank angle and power produced by right and left leg were measured throughout the test to calculate Symmetry Index at three stages of exercise (20 Watt, 60 Watt, maximum performance). Findings Decreases in Symmetry Index were observed for average power output in Parkinson's patients as workload increased. Maximum power Symmetry Index showed a significant difference in symmetry between performance at both the 20 Watt and 60 Watt stage and the maximal resistance stage. Minimum power Symmetry Index did not show significant differences across the stages of the test. While lower extremity asymmetries were present in Parkinson's patients during pedaling, these asymmetries did not correlate to postural instability and gait dysfunction Unified Parkinson's Disease Rating Scale scores. Interpretation This pedaling analysis allows for a more sensitive measure of lower extremity function than the Unified Parkinson's Disease Rating Scale and may help to provide unique insight into current and future lower extremity function. PMID:25467810

Topological Phase Transitions in Line-nodal Superconductors

NASA Astrophysics Data System (ADS)

Cho, Gil Young; Han, Sangeun; Moon, Eun-Gook

Fathoming interplay between symmetry and topology of many-electron wave-functions deepens our understanding in quantum nature of many particle systems. Topology often protects zero-energy excitation, and in a certain class, symmetry is intrinsically tied to the topological protection. Namely, unless symmetry is broken, topological nature is intact. We study one specific case of such class, symmetry-protected line-nodal superconductors in three spatial dimensions (3d). Mismatch between phase spaces of order parameter fluctuation and line-nodal fermion excitation induces an exotic universality class in a drastic contrast to one of the conventional ϕ4 theory in 3d. Hyper-scaling violation and relativistic dynamic scaling with unusually large quantum critical region are main characteristics, and their implication in experiments is discussed. For example, continuous phase transition out of line-nodal superconductors has a linear phase boundary in a temperature-tuning parameter phase-diagram. This work was supported by the Brain Korea 21 PLUS Project of Korea Government and KAIST start-up funding.

Formal Integrals and Noether Operators of Nonlinear Hyperbolic Partial Differential Systems Admitting a Rich Set of Symmetries

NASA Astrophysics Data System (ADS)

Startsev, Sergey Ya.

2017-05-01

The paper is devoted to hyperbolic (generally speaking, non-Lagrangian and nonlinear) partial differential systems possessing a full set of differential operators that map any function of one independent variable into a symmetry of the corresponding system. We demonstrate that a system has the above property if and only if this system admits a full set of formal integrals (i.e., differential operators which map symmetries into integrals of the system). As a consequence, such systems possess both direct and inverse Noether operators (in the terminology of a work by B. Fuchssteiner and A.S. Fokas who have used these terms for operators that map cosymmetries into symmetries and perform transformations in the opposite direction). Systems admitting Noether operators are not exhausted by Euler-Lagrange systems and the systems with formal integrals. In particular, a hyperbolic system admits an inverse Noether operator if a differential substitution maps this system into a system possessing an inverse Noether operator.

New dipole moment surfaces of methane

NASA Astrophysics Data System (ADS)

Nikitin, Andrei V.; Rey, Michael; Tyuterev, Vladimir G.

2013-04-01

New dipole moment surfaces (DMS) of methane are constructed using extended ab initio CCSD(T) calculations at 19 882 nuclear configurations. The DMS analytical representation is determined through an expansion in symmetry adapted products of internal nonlinear coordinates involving 967 parameters up to the 6th order. Integrated intensities of seven lower polyads up to J = 30 for 12CH4 and 13CH4 are in a good agreement with the HITRAN 2008 database, and with other available experimental data.

Symmetry adapted cluster-configuration interaction calculation of the photoelectron spectra of famous biological active steroids

NASA Astrophysics Data System (ADS)

Abyar, Fatemeh; Farrokhpour, Hossein

2014-11-01

The photoelectron spectra of some famous steroids, important in biology, were calculated in the gas phase. The selected steroids were 5α-androstane-3,11,17-trione, 4-androstane-3,11,17-trione, cortisol, cortisone, corticosterone, dexamethasone, estradiol and cholesterol. The calculations were performed employing symmetry-adapted cluster/configuration interaction (SAC-CI) method using the 6-311++G(2df,pd) basis set. The population ratios of conformers of each steroid were calculated and used for simulating the photoelectron spectrum of steroid. It was found that more than one conformer contribute to the photoelectron spectra of some steroids. To confirm the calculated photoelectron spectra, they compared with their corresponding experimental spectra. There were no experimental gas phase Hesbnd I photoelectron spectra for some of the steroids of this work in the literature and their calculated spectra can show a part of intrinsic characteristics of this molecules in the gas phase. The canonical molecular orbitals involved in the ionization of each steroid were calculated at the HF/6-311++g(d,p) level of theory. The spectral bands of each steroid were assigned by natural bonding orbital (NBO) calculations. Knowing the electronic structures of steroids helps us to understand their biological activities and find which sites of steroid become active when a modification is performing under a biological pathway.

On the optimal systems of subalgebras for the equations of hydrodynamic stability analysis of smooth shear flows and their group-invariant solutions

NASA Astrophysics Data System (ADS)

Hau, Jan-Niklas; Oberlack, Martin; Chagelishvili, George

2017-04-01

We present a unifying solution framework for the linearized compressible equations for two-dimensional linearly sheared unbounded flows using the Lie symmetry analysis. The full set of symmetries that are admitted by the underlying system of equations is employed to systematically derive the one- and two-dimensional optimal systems of subalgebras, whose connected group reductions lead to three distinct invariant ansatz functions for the governing sets of partial differential equations (PDEs). The purpose of this analysis is threefold and explicitly we show that (i) there are three invariant solutions that stem from the optimal system. These include a general ansatz function with two free parameters, as well as the ansatz functions of the Kelvin mode and the modal approach. Specifically, the first approach unifies these well-known ansatz functions. By considering two limiting cases of the free parameters and related algebraic transformations, the general ansatz function is reduced to either of them. This fact also proves the existence of a link between the Kelvin mode and modal ansatz functions, as these appear to be the limiting cases of the general one. (ii) The Lie algebra associated with the Lie group admitted by the PDEs governing the compressible dynamics is a subalgebra associated with the group admitted by the equations governing the incompressible dynamics, which allows an additional (scaling) symmetry. Hence, any consequences drawn from the compressible case equally hold for the incompressible counterpart. (iii) In any of the systems of ordinary differential equations, derived by the three ansatz functions in the compressible case, the linearized potential vorticity is a conserved quantity that allows us to analyze vortex and wave mode perturbations separately.

Effects of select and reject control on equivalence class formation and transfer of function.

PubMed

Perez, William F; Tomanari, Gerson Y; Vaidya, Manish

2015-09-01

The present study used a single-subject design to evaluate the effects of select or reject control on equivalence class formation and transfer of function. Adults were exposed to a matching-to-sample task with observing requirements (MTS-OR) in order to bias the establishment of sample/S+ (select) or sample/S- (reject) relations. In Experiment 1, four sets of baseline conditional relations were taught-two under reject control (A1B2C1, A2B1C2) and two under select control (D1E1F1, D2E2F2). Participants were tested for transitivity, symmetry, equivalence and reflexivity. They also learned a simple discrimination involving one of the stimuli from the equivalence classes and were tested for the transfer of the discriminative function. In general, participants performed with high accuracy on all equivalence-related probes as well as the transfer of function probes under select control. Under reject control, participants had high scores only on the symmetry test; transfer of function was attributed to stimuli programmed as S-. In Experiment 2, the equivalence class under reject control was expanded to four members (A1B2C1D2; A2B1C2D1). Participants had high scores only on symmetry and on transitivity and equivalence tests involving two nodes. Transfer of function was extended to the programmed S- added to each class. Results from both experiments suggest that select and reject controls might differently affect the formation of equivalence classes and the transfer of stimulus functions. © Society for the Experimental Analysis of Behavior.

Recursion Operators and Tri-Hamiltonian Structure of the First Heavenly Equation of Plebański

NASA Astrophysics Data System (ADS)

Sheftel, Mikhail; Yazıcı, Devrim

2016-09-01

We present first heavenly equation of Plebański in a two-component evolutionary form and obtain Lagrangian and Hamiltonian representations of this system. We study all point symmetries of the two-component system and, using the inverse Noether theorem in the Hamiltonian form, obtain all the integrals of motion corresponding to each variational (Noether) symmetry. We derive two linearly independent recursion operators for symmetries of this system related by a discrete symmetry of both the two-component system and its symmetry condition. Acting by these operators on the first Hamiltonian operator J_0 we obtain second and third Hamiltonian operators. However, we were not able to find Hamiltonian densities corresponding to the latter two operators. Therefore, we construct two recursion operators, which are either even or odd, respectively, under the above-mentioned discrete symmetry. Acting with them on J_0, we generate another two Hamiltonian operators J_+ and J_- and find the corresponding Hamiltonian densities, thus obtaining second and third Hamiltonian representations for the first heavenly equation in a two-component form. Using P. Olver's theory of the functional multi-vectors, we check that the linear combination of J_0, J_+ and J_- with arbitrary constant coefficients satisfies Jacobi identities. Since their skew symmetry is obvious, these three operators are compatible Hamiltonian operators and hence we obtain a tri-Hamiltonian representation of the first heavenly equation. Our well-founded conjecture applied here is that P. Olver's method works fine for nonlocal operators and our proof of the Jacobi identities and bi-Hamiltonian structures crucially depends on the validity of this conjecture.

Focusing adaptive-optics for neutron spectroscopy at extreme conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Simeoni, G. G., E-mail: ggsimeoni@outlook.com; Physics Department E13, Technical University of Munich, D-85748 Garching; Valicu, R. G.

2015-12-14

Neutron Spectroscopy employing extreme-conditions sample environments is nowadays a crucial tool for the understanding of fundamental scientific questions as well as for the investigation of materials and chemical-physical properties. For all these kinds of studies, an increased neutron flux over a small sample area is needed. The prototype of a focusing neutron guide component, developed and produced completely at the neutron source FRM II in Garching (Germany), has been installed at the time-of-flight (TOF) disc-chopper neutron spectrometer TOFTOF and came into routine-operation. The design is based on the compressed Archimedes' mirror concept for finite-size divergent sources. It represents a uniquemore » device combining the supermirror technology with Adaptive Optics, suitable for broad-bandwidth thermal-cold TOF neutron spectroscopy (here optimized for 1.4–10 Å). It is able to squeeze the beam cross section down to a square centimeter, with a more than doubled signal-to-background ratio, increased efficiency at high scattering angles, and improved symmetry of the elastic resolution function. We present a comparison between the simulated and measured beam cross sections, as well as the performance of the instrument within real experiments. This work intends to show the unprecedented opportunities achievable at already existing instruments, along with useful guidelines for the design and construction of next-generation neutron spectrometers.« less

Intrinsically irreversible heat engine

DOEpatents

Wheatley, J.C.; Swift, G.W.; Migliori, A.

1984-01-01

A class of heat engines based on an intrinsically irreversible heat transfer process is disclosed. In a typical embodiment the engine comprises a compressible fluid that is cyclically compressed and expanded while at the same time being driven in reciprocal motion by a positive displacement drive means. A second thermodynamic medium is maintained in imperfect thermal contact with the fluid and bears a broken thermodynamic symmetry with respect to the fluid. The second thermodynamic medium is a structure adapted to have a low fluid flow impedance with respect to the compressible fluid, and which is further adapted to be in only moderate thermal contact with the fluid. In operation, thermal energy is pumped along the second medium due to a phase lag between the cyclical heating and cooling of the fluid and the resulting heat conduction between the fluid and the medium. In a preferred embodiment the engine comprises an acoustical drive and a housing containing a gas which is driven at a resonant frequency so as to be maintained in a standing wave. Operation of the engine at acoustic frequencies improves the power density and coefficient of performance. The second thermodynamic medium can be coupled to suitable heat exchangers to utilize the engine as a simple refrigeration device having no mechanical moving parts. Alternatively, the engine is reversible in function so as to be utilizable as a prime mover by coupling it to suitable sources and sinks of heat.

Intrinsically irreversible heat engine

DOEpatents

Wheatley, John C.; Swift, Gregory W.; Migliori, Albert

1984-01-01

A class of heat engines based on an intrinsically irreversible heat transfer process is disclosed. In a typical embodiment the engine comprises a compressible fluid that is cyclically compressed and expanded while at the same time being driven in reciprocal motion by a positive displacement drive means. A second thermodynamic medium is maintained in imperfect thermal contact with the fluid and bears a broken thermodynamic symmetry with respect to the fluid. the second thermodynamic medium is a structure adapted to have a low fluid flow impedance with respect to the compressible fluid, and which is further adapted to be in only moderate thermal contact with the fluid. In operation, thermal energy is pumped along the second medium due to a phase lag between the cyclical heating and cooling of the fluid and the resulting heat conduction between the fluid and the medium. In a preferred embodiment the engine comprises an acoustical drive and a housing containing a gas which is driven at a resonant frequency so as to be maintained in a standing wave. Operation of the engine at acoustic frequencies improves the power density and coefficient of performance. The second thermodynamic medium can be coupled to suitable heat exchangers to utilize the engine as a simple refrigeration device having no mechanical moving parts. Alternatively, the engine is reversible in function so as to be utilizable as a prime mover by coupling it to suitable sources and sinks of heat.

Intrinsically irreversible heat engine

DOEpatents

Wheatley, J.C.; Swift, G.W.; Migliori, A.

1984-12-25

A class of heat engines based on an intrinsically irreversible heat transfer process is disclosed. In a typical embodiment the engine comprises a compressible fluid that is cyclically compressed and expanded while at the same time being driven in reciprocal motion by a positive displacement drive means. A second thermodynamic medium is maintained in imperfect thermal contact with the fluid and bears a broken thermodynamic symmetry with respect to the fluid. The second thermodynamic medium is a structure adapted to have a low fluid flow impedance with respect to the compressible fluid, and which is further adapted to be in only moderate thermal contact with the fluid. In operation, thermal energy is pumped along the second medium due to a phase lag between the cyclical heating and cooling of the fluid and the resulting heat conduction between the fluid and the medium. In a preferred embodiment the engine comprises an acoustical drive and a housing containing a gas which is driven at a resonant frequency so as to be maintained in a standing wave. Operation of the engine at acoustic frequencies improves the power density and coefficient of performance. The second thermodynamic medium can be coupled to suitable heat exchangers to utilize the engine as a simple refrigeration device having no mechanical moving parts. Alternatively, the engine is reversible in function so as to be utilizable as a prime mover by coupling it to suitable sources and sinks of heat. 11 figs.

A general non-Abelian density matrix renormalization group algorithm with application to the C2 dimer.

PubMed

Sharma, Sandeep

2015-01-14

We extend our previous work [S. Sharma and G. K.-L. Chan, J. Chem. Phys. 136, 124121 (2012)], which described a spin-adapted (SU(2) symmetry) density matrix renormalization group algorithm, to additionally utilize general non-Abelian point group symmetries. A key strength of the present formulation is that the requisite tensor operators are not hard-coded for each symmetry group, but are instead generated on the fly using the appropriate Clebsch-Gordan coefficients. This allows our single implementation to easily enable (or disable) any non-Abelian point group symmetry (including SU(2) spin symmetry). We use our implementation to compute the ground state potential energy curve of the C2 dimer in the cc-pVQZ basis set (with a frozen-core), corresponding to a Hilbert space dimension of 10(12) many-body states. While our calculated energy lies within the 0.3 mEh error bound of previous initiator full configuration interaction quantum Monte Carlo and correlation energy extrapolation by intrinsic scaling calculations, our estimated residual error is only 0.01 mEh, much more accurate than these previous estimates. Due to the additional efficiency afforded by the algorithm, the excitation energies (Te) of eight lowest lying excited states: a(3)Πu, b(3)Σg (-), A(1)Πu, c(3)Σu (+), B(1)Δg, B(') (1)Σg (+), d(3)Πg, and C(1)Πg are calculated, which agree with experimentally derived values to better than 0.06 eV. In addition, we also compute the potential energy curves of twelve states: the three lowest levels for each of the irreducible representations (1)Σg (+), (1)Σu (+), (1)Σg (-), and (1)Σu (-), to an estimated accuracy of 0.1 mEh of the exact result in this basis.

A general non-Abelian density matrix renormalization group algorithm with application to the C2 dimer

NASA Astrophysics Data System (ADS)

Sharma, Sandeep

2015-01-01

We extend our previous work [S. Sharma and G. K.-L. Chan, J. Chem. Phys. 136, 124121 (2012)], which described a spin-adapted (SU(2) symmetry) density matrix renormalization group algorithm, to additionally utilize general non-Abelian point group symmetries. A key strength of the present formulation is that the requisite tensor operators are not hard-coded for each symmetry group, but are instead generated on the fly using the appropriate Clebsch-Gordan coefficients. This allows our single implementation to easily enable (or disable) any non-Abelian point group symmetry (including SU(2) spin symmetry). We use our implementation to compute the ground state potential energy curve of the C2 dimer in the cc-pVQZ basis set (with a frozen-core), corresponding to a Hilbert space dimension of 1012 many-body states. While our calculated energy lies within the 0.3 mEh error bound of previous initiator full configuration interaction quantum Monte Carlo and correlation energy extrapolation by intrinsic scaling calculations, our estimated residual error is only 0.01 mEh, much more accurate than these previous estimates. Due to the additional efficiency afforded by the algorithm, the excitation energies (Te) of eight lowest lying excited states: a3Πu, b 3 Σg - , A1Πu, c 3 Σu + , B1Δg, B ' 1 Σg + , d3Πg, and C1Πg are calculated, which agree with experimentally derived values to better than 0.06 eV. In addition, we also compute the potential energy curves of twelve states: the three lowest levels for each of the irreducible representations 1 Σg + , 1 Σu + , 1 Σg - , and 1 Σu - , to an estimated accuracy of 0.1 mEh of the exact result in this basis.

Lifetimes and wave functions of ozone metastable vibrational states near the dissociation limit in a full-symmetry approach

NASA Astrophysics Data System (ADS)

Lapierre, David; Alijah, Alexander; Kochanov, Roman; Kokoouline, Viatcheslav; Tyuterev, Vladimir

2016-10-01

Energies and lifetimes (widths) of vibrational states above the lowest dissociation limit of O163 were determined using a previously developed efficient approach, which combines hyperspherical coordinates and a complex absorbing potential. The calculations are based on a recently computed potential energy surface of ozone determined with a spectroscopic accuracy [Tyuterev et al., J. Chem. Phys. 139, 134307 (2013), 10.1063/1.4821638]. The effect of permutational symmetry on rovibrational dynamics and the density of resonance states in O3 is discussed in detail. Correspondence between quantum numbers appropriate for short- and long-range parts of wave functions of the rovibrational continuum is established. It is shown, by symmetry arguments, that the allowed purely vibrational (J =0 ) levels of O163 and O183, both made of bosons with zero nuclear spin, cannot dissociate on the ground-state potential energy surface. Energies and wave functions of bound states of the ozone isotopologue O163 with rotational angular momentum J =0 and 1 up to the dissociation threshold were also computed. For bound levels, good agreement with experimental energies is found: The rms deviation between observed and calculated vibrational energies is 1 cm-1. Rotational constants were determined and used for a simple identification of vibrational modes of calculated levels.

wACSF—Weighted atom-centered symmetry functions as descriptors in machine learning potentials

NASA Astrophysics Data System (ADS)

Gastegger, M.; Schwiedrzik, L.; Bittermann, M.; Berzsenyi, F.; Marquetand, P.

2018-06-01

We introduce weighted atom-centered symmetry functions (wACSFs) as descriptors of a chemical system's geometry for use in the prediction of chemical properties such as enthalpies or potential energies via machine learning. The wACSFs are based on conventional atom-centered symmetry functions (ACSFs) but overcome the undesirable scaling of the latter with an increasing number of different elements in a chemical system. The performance of these two descriptors is compared using them as inputs in high-dimensional neural network potentials (HDNNPs), employing the molecular structures and associated enthalpies of the 133 855 molecules containing up to five different elements reported in the QM9 database as reference data. A substantially smaller number of wACSFs than ACSFs is needed to obtain a comparable spatial resolution of the molecular structures. At the same time, this smaller set of wACSFs leads to a significantly better generalization performance in the machine learning potential than the large set of conventional ACSFs. Furthermore, we show that the intrinsic parameters of the descriptors can in principle be optimized with a genetic algorithm in a highly automated manner. For the wACSFs employed here, we find however that using a simple empirical parametrization scheme is sufficient in order to obtain HDNNPs with high accuracy.

Disentangling the f(R)-duality

NASA Astrophysics Data System (ADS)

Broy, Benedict J.; Pedro, Francisco G.; Westphal, Alexander

2015-03-01

Motivated by UV realisations of Starobinsky-like inflation models, we study generic exponential plateau-like potentials to understand whether an exact f(R)-formulation may still be obtained when the asymptotic shift-symmetry of the potential is broken for larger field values. Potentials which break the shift symmetry with rising exponentials at large field values only allow for corresponding f(R)-descriptions with a leading order term Rn with 1

Particle dynamics around time conformal regular black holes via Noether symmetries

NASA Astrophysics Data System (ADS)

Jawad, Abdul; Umair Shahzad, M.

The time conformal regular black hole (RBH) solutions which are admitting the time conformal factor e𝜖g(t), where g(t) is an arbitrary function of time and 𝜖 is the perturbation parameter are being considered. The approximate Noether symmetries technique is being used for finding the function g(t) which leads to t α. The dynamics of particles around RBHs are also being discussed through symmetry generators which provide approximate energy as well as angular momentum of the particles. In addition, we analyze the motion of neutral and charged particles around two well known RBHs such as charged RBH using Fermi-Dirac distribution and Kehagias-Sftesos asymptotically flat RBH. We obtain the innermost stable circular orbit and corresponding approximate energy and angular momentum. The behavior of effective potential, effective force and escape velocity of the particles in the presence/absence of magnetic field for different values of angular momentum near horizons are also being analyzed. The stable and unstable regions of particle near horizons due to the effect of angular momentum and magnetic field are also explained.

Symmetry Breaking in Space-Time Hierarchies Shapes Brain Dynamics and Behavior.

PubMed

Pillai, Ajay S; Jirsa, Viktor K

2017-06-07

In order to maintain brain function, neural activity needs to be tightly coordinated within the brain network. How this coordination is achieved and related to behavior is largely unknown. It has been previously argued that the study of the link between brain and behavior is impossible without a guiding vision. Here we propose behavioral-level concepts and mechanisms embodied as structured flows on manifold (SFM) that provide a formal description of behavior as a low-dimensional process emerging from a network's dynamics dependent on the symmetry and invariance properties of the network connectivity. Specifically, we demonstrate that the symmetry breaking of network connectivity constitutes a timescale hierarchy resulting in the emergence of an attractive functional subspace. We show that behavior emerges when appropriate conditions imposed upon the couplings are satisfied, justifying the conductance-based nature of synaptic couplings. Our concepts propose design principles for networks predicting how behavior and task rules are represented in real neural circuits and open new avenues for the analyses of neural data. Copyright © 2017 Elsevier Inc. All rights reserved.

Effects of translation-rotation coupling on the displacement probability distribution functions of boomerang colloidal particles

NASA Astrophysics Data System (ADS)

Chakrabarty, Ayan; Wang, Feng; Sun, Kai; Wei, Qi-Huo

Prior studies have shown that low symmetry particles such as micro-boomerangs exhibit behaviour of Brownian motion rather different from that of high symmetry particles because convenient tracking points (TPs) are usually inconsistent with the center of hydrodynamic stress (CoH) where the translational and rotational motions are decoupled. In this paper we study the effects of the translation-rotation coupling on the displacement probability distribution functions (PDFs) of the boomerang colloid particles with symmetric arms. By tracking the motions of different points on the particle symmetry axis, we show that as the distance between the TP and the CoH is increased, the effects of translation-rotation coupling becomes pronounced, making the short-time 2D PDF for fixed initial orientation to change from elliptical to crescent shape and the angle averaged PDFs from ellipsoidal-particle-like PDF to a shape with a Gaussian top and long displacement tails. We also observed that at long times the PDFs revert to Gaussian. This crescent shape of 2D PDF provides a clear physical picture of the non-zero mean displacements observed in boomerangs particles.

Bilateral Symmetry of Visual Function Loss in Cone-Rod Dystrophies.

PubMed

Galli-Resta, Lucia; Falsini, Benedetto; Rossi, Giuseppe; Piccardi, Marco; Ziccardi, Lucia; Fadda, Antonello; Minnella, Angelo; Marangoni, Dario; Placidi, Giorgio; Campagna, Francesca; Abed, Edoardo; Bertelli, Matteo; Zuntini, Monia; Resta, Giovanni

2016-07-01

To investigate bilateral symmetry of visual impairment in cone-rod dystrophy (CRD) patients and understand the feasibility of clinical trial designs treating one eye and using the untreated eye as an internal control. This was a retrospective study of visual function loss measures in 436 CRD patients followed at the Ophthalmology Department of the Catholic University in Rome. Clinical measures considered were best-corrected visual acuity, focal macular cone electroretinogram (fERG), and Ganzfeld cone-mediated and rod-mediated electroretinograms. Interocular agreement in each of these clinical indexes was assessed by t- and Wilcoxon tests for paired samples, structural (Deming) regression analysis, and intraclass correlation. Baseline and follow-up measures were analyzed. A separate analysis was performed on the subset of 61 CRD patients carrying likely disease-causing mutations in the ABCA4 gene. Statistical tests show a very high degree of bilateral symmetry in the extent and progression of visual impairment in the fellow eyes of CRD patients. These data contribute to a better understanding of CRDs and support the feasibility of clinical trial designs involving unilateral eye treatment with the use of fellow eye as internal control.

Solitons, τ-functions and hamiltonian reduction for non-Abelian conformal affine Toda theories

NASA Astrophysics Data System (ADS)

Ferreira, L. A.; Miramontes, J. Luis; Guillén, Joaquín Sánchez

1995-02-01

We consider the Hamiltonian reduction of the "two-loop" Wess-Zumino-Novikov-Witten model (WZNW) based on an untwisted affine Kac-Moody algebra G. The resulting reduced models, called Generalized Non-Abelian Conformal Affine Toda (G-CAT), are conformally invariant and a wide class of them possesses soliton solutions; these models constitute non-Abelian generalizations of the conformal affine Toda models. Their general solution is constructed by the Leznov-Saveliev method. Moreover, the dressing transformations leading to the solutions in the orbit of the vacuum are considered in detail, as well as the τ-functions, which are defined for any integrable highest weight representation of G, irrespectively of its particular realization. When the conformal symmetry is spontaneously broken, the G-CAT model becomes a generalized affine Toda model, whose soliton solutions are constructed. Their masses are obtained exploring the spontaneous breakdown of the conformal symmetry, and their relation to the fundamental particle masses is discussed. We also introduce what we call the two-loop Virasoro algebra, describing extended symmetries of the two-loop WZNW models.

Emergent symmetries in the canonical tensor model

NASA Astrophysics Data System (ADS)

Obster, Dennis; Sasakura, Naoki

2018-04-01

The canonical tensor model (CTM) is a tensor model proposing a classically and quantum mechanically consistent description of gravity, formulated as a first-class constraint system with structural similarities to the ADM formalism of general relativity. The classical CTM produces a general relativistic system in a formal continuum limit, the emergence of which should be explained by the quantum CTM. In this paper we study the symmetry properties of a wave function that exactly solves the quantum constraints of the CTM. We have found that it has strong peaks at configurations invariant under some Lie groups, as predicted by a mechanism described in our previous paper. A surprising result is the preference for configurations invariant not only under Lie groups with positive definite signature, but also with Lorentzian signature. Such symmetries could characterize the global structures of spacetimes, and our results are encouraging towards showing spacetime emergence in the CTM. To verify the asymptotic convergence of the wave function we have also analyzed the asymptotic behavior, which for the most part seems to be well under control.

Radiative transfer in a sphere illuminated by a parallel beam - An integral equation approach. [in planetary atmosphere

NASA Technical Reports Server (NTRS)

Shia, R.-L.; Yung, Y. L.

1986-01-01

The problem of multiple scattering of nonpolarized light in a planetary body of arbitrary shape illuminated by a parallel beam is formulated using the integral equation approach. There exists a simple functional whose stationarity condition is equivalent to solving the equation of radiative transfer and whose value at the stationary point is proportional to the differential cross section. The analysis reveals a direct relation between the microscopic symmetry of the phase function for each scattering event and the macroscopic symmetry of the differential cross section for the entire planetary body, and the interconnection of these symmetry relations and the variational principle. The case of a homogeneous sphere containing isotropic scatterers is investigated in detail. It is shown that the solution can be expanded in a multipole series such that the general spherical problem is reduced to solving a set of decoupled integral equations in one dimension. Computations have been performed for a range of parameters of interest, and illustrative examples of applications to planetary problems as provided.

A cosmological Slavnov-Taylor identity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Collins, Hael; Holman, R.; Vardanyan, Tereza, E-mail: hcollins@andrew.cmu.edu, E-mail: rh4a@andrew.cmu.edu, E-mail: tvardany@andrew.cmu.edu

We develop a method for treating the consistency relations of inflation that includes the full time-evolution of the state. This approach relies only on the symmetries of the inflationary setting, in particular a residual conformal symmetry in the spatial part of the metric, along with general properties which hold for any quantum field theory. As a result, the consistency relations that emerge, which are essentially the Slavnov-Taylor identities associated with this residual conformal symmetry, apply very generally: they are true of the full Green's functions, hold largely independently of the particular inflationary model, and can be used for arbitrary states.more » We illustrate these techniques by showing the form assumed by the standard consistency relation between the two and three-point functions for the primordial scalar fluctuations when they are in a Bunch-Davies state. But because we have included the full evolution of the state, this approach works for a general initial state as well and does not need to have assumed that inflation began in the Bunch-Davies state. We explain how the Slavnov-Taylor identity is modified for these more general states.« less

Implementation of the Hungarian Algorithm to Account for Ligand Symmetry and Similarity in Structure-Based Design

PubMed Central

2015-01-01

False negative docking outcomes for highly symmetric molecules are a barrier to the accurate evaluation of docking programs, scoring functions, and protocols. This work describes an implementation of a symmetry-corrected root-mean-square deviation (RMSD) method into the program DOCK based on the Hungarian algorithm for solving the minimum assignment problem, which dynamically assigns atom correspondence in molecules with symmetry. The algorithm adds only a trivial amount of computation time to the RMSD calculations and is shown to increase the reported overall docking success rate by approximately 5% when tested over 1043 receptor–ligand systems. For some families of protein systems the results are even more dramatic, with success rate increases up to 16.7%. Several additional applications of the method are also presented including as a pairwise similarity metric to compare molecules during de novo design, as a scoring function to rank-order virtual screening results, and for the analysis of trajectories from molecular dynamics simulation. The new method, including source code, is available to registered users of DOCK6 (http://dock.compbio.ucsf.edu). PMID:24410429

Breaking Symmetry in Time-Dependent Electronic Structure Theory to Describe Spectroscopic Properties of Non-Collinear and Chiral Molecules

NASA Astrophysics Data System (ADS)

Goings, Joshua James

Time-dependent electronic structure theory has the power to predict and probe the ways electron dynamics leads to useful phenomena and spectroscopic data. Here we report several advances and extensions of broken-symmetry time-dependent electronic structure theory in order to capture the flexibility required to describe non-equilibrium spin dynamics, as well as electron dynamics for chiroptical properties and vibrational effects. In the first half, we begin by discussing the generalization of self-consistent field methods to the so-called two-component structure in order to capture non-collinear spin states. This means that individual electrons are allowed to take a superposition of spin-1/2 projection states, instead of being constrained to either spin-up or spin-down. The system is no longer a spin eigenfunction, and is known a a spin-symmetry broken wave function. This flexibility to break spin symmetry may lead to variational instabilities in the approximate wave function, and we discuss how these may be overcome. With a stable non-collinear wave function in hand, we then discuss how to obtain electronic excited states from the non-collinear reference, along with associated challenges in their physical interpretation. Finally, we extend the two-component methods to relativistic Hamiltonians, which is the proper setting for describing spin-orbit driven phenomena. We describe the first implementation of the explicit time propagation of relativistic two-component methods and how this may be used to capture spin-forbidden states in electronic absorption spectra. In the second half, we describe the extension of explicitly time-propagated wave functions to the simulation of chiroptical properties, namely circular dichroism (CD) spectra of chiral molecules. Natural circular dichroism, that is, CD in the absence of magnetic fields, originates in the broken parity symmetry of chiral molecules. This proves to be an efficient method for computing circular dichroism spectra for high density-of-states chiral molecules. Next, we explore the impact of allowing nuclear motion on electronic absorption spectra within the context of mixed quantum-classical dynamics. We show that nuclear motion modulates the electronic response, and this gives rise to infrared absorption as well as Raman scattering phenomena in the computed dynamic polarizability. Finally, we explore the accuracy of several perturbative approximations to the equation-of-motion coupled-cluster methods for the efficient and accurate prediction of electronic absorption spectra.

Thermodynamic Identities and Symmetry Breaking in Short-Range Spin Glasses

NASA Astrophysics Data System (ADS)

Arguin, L.-P.; Newman, C. M.; Stein, D. L.

2015-10-01

We present a technique to generate relations connecting pure state weights, overlaps, and correlation functions in short-range spin glasses. These are obtained directly from the unperturbed Hamiltonian and hold for general coupling distributions. All are satisfied in phases with simple thermodynamic structure, such as the droplet-scaling and chaotic pairs pictures. If instead nontrivial mixed-state pictures hold, the relations suggest that replica symmetry is broken as described by a Derrida-Ruelle cascade, with pure state weights distributed as a Poisson-Dirichlet process.

The symmetry energy, neutron skin thickness and isovector dipole response of neutron-rich nuclei

NASA Astrophysics Data System (ADS)

Horvat, A.; Paar, N.

2015-04-01

The isotopic evolution of the relationship between the symmetry energy at saturation density of nuclear matter (J), neutron skin thickness (ΔR) and relevant observables related to isovector dipole excitations in neutron rich 116-136Sn isotopes has been investigated in the framework of relativistic nuclear energy density functional theory. The description employs a family of effective interactions with density dependent meson-nucleon couplings (DDME) spanning the range of values J = 30 - 38 MeV.

A Study on Fitts' Law Based Gait Symmetric Evaluation and It's Clinic Application.

PubMed

Rencheng, Wang; Meiqin, Zhang; Xiaonan, Deng; Dewen, Jin; Maobin, Wang; Guangqing, Li

2005-01-01

Symmetry, one of the prominent characters of normal human gait, could be destroyed by some special or abnormal factors such as barrier spanning, walking impediment, etc. Therefore, it becomes an important factor used to evaluate qualities and functions of walking. In this paper, the fitts' law based symmetry index calculation is introduced and its application in clinic test is also reported. The results show that the fitts' law based index is effective in clinic evaluation.

Chiral symmetry constraints on resonant amplitudes

NASA Astrophysics Data System (ADS)

Bruns, Peter C.; Mai, Maxim

2018-03-01

We discuss the impact of chiral symmetry constraints on the quark-mass dependence of meson resonance pole positions, which are encoded in non-perturbative parametrizations of meson scattering amplitudes. Model-independent conditions on such parametrizations are derived, which are shown to guarantee the correct functional form of the leading quark-mass corrections to the resonance pole positions. Some model amplitudes for ππ scattering, widely used for the determination of ρ and σ resonance properties from results of lattice simulations, are tested explicitly with respect to these conditions.

Octupole correlations in the 144Ba nucleus described with symmetry-conserving configuration-mixing calculations

NASA Astrophysics Data System (ADS)

Bernard, Rémi N.; Robledo, Luis M.; Rodríguez, Tomás R.

2016-06-01

We study the interplay of quadrupole and octupole degrees of freedom in the structure of the isotope 144Ba. A symmetry-conserving configuration-mixing method (SCCM) based on a Gogny energy density functional (EDF) has been used. The method includes particle number, parity, and angular momentum restoration as well as axial quadrupole and octupole shape mixing within the generator coordinate method. Predictions both for excitation energies and electromagnetic transition probabilities are in good agreement with the most recent experimental data.

Some More Solutions of Burgers' Equation

NASA Astrophysics Data System (ADS)

Kumar, Mukesh; Kumar, Raj

2015-01-01

In this work, similarity solutions of viscous one-dimensional Burgers' equation are attained by using Lie group theory. The symmetry generators are used for constructing Lie symmetries with commuting infinitesimal operators which lead the governing partial differential equation (PDE) to ordinary differential equation (ODE). Most of the constructed solutions are found in terms of Bessel functions which are new as far as authors are aware. Effect of various parameters in the evolutional profile of the solutions are shown graphically and discussed them physically.

More Toda-like (0,2) mirrors

NASA Astrophysics Data System (ADS)

Chen, Zhuo; Guo, Jirui; Sharpe, Eric; Wu, Ruoxu

2017-08-01

In this paper, we extend our previous work to construct (0 , 2) Toda-like mirrors to A/2-twisted theories on more general spaces, as part of a program of understanding (0,2) mirror symmetry. Specifically, we propose (0 , 2) mirrors to GLSMs on toric del Pezzo surfaces and Hirzebruch surfaces with deformations of the tangent bundle. We check the results by comparing correlation functions, global symmetries, as well as geometric blowdowns with the corresponding (0 , 2) Toda-like mirrors. We also briefly discuss Grassmannian manifolds.

Spin and Pseudospin Symmetries of Hellmann Potential with Three Tensor Interactions Using Nikiforov-Uvarov Method

NASA Astrophysics Data System (ADS)

Akpan, N. Ikot; Hassan, Hassanabadi; Tamunoimi, M. Abbey

2015-12-01

The Dirac equation with Hellmann potential is presented in the presence of Coulomb-like tensor (CLT), Yukawa-like tensor (YLT), and Hulthen-type tensor (HLT) interactions by using Nikiforov-Uvarov method. The bound state energy spectra and the radial wave functions are obtained approximately within the framework of spin and pseudospin symmetries limit. We have also reported some numerical results and figures to show the effects of the tensor interactions. Special cases of the potential are also discussed.

Group-theoretical analysis of two-dimensional hexagonal materials

NASA Astrophysics Data System (ADS)

Minami, Susumu; Sugita, Itaru; Tomita, Ryosuke; Oshima, Hiroyuki; Saito, Mineo

2017-10-01

Two-dimensional hexagonal materials such as graphene and silicene have highly symmetric crystal structures and Dirac cones at the K point, which induce novel electronic properties. In this report, we calculate their electronic structures by using density functional theory and analyze their band structures on the basis of the group theory. Dirac cones frequently appear when the symmetry at the K point is high; thus, two-dimensional irreducible representations are included. We discuss the relationship between symmetry and the appearance of the Dirac cone.

Gauge invariance of fractionally charged quasiparticles and hidden topological Zn symmetry

NASA Astrophysics Data System (ADS)

Wu, Yong-Shi; Hatsugai, Yasuhiro; Kohmoto, Mahito

1991-02-01

Using the braid-group formalism we study the consequences of gauge invariance for fractionally charged anyonic quasiparticles in a two-dimensional multiply connected system. It is shown that gauge invariance requires multicomponent wave functions, and leads to the emergence of a hidden topological Zn symmetry with associated quantum number and unavoidable occurrence of level crossings for many-body eigenstates. In certain situations, it relates the fractional charge to anyon statistics. The implications for the fractional quantum Hall effect are also discussed.

Young Athletes After Anterior Cruciate Ligament Reconstruction With Single-Leg Landing Asymmetries at the Time of Return to Sport Demonstrate Decreased Knee Function 2 Years Later.

PubMed

Ithurburn, Matthew P; Paterno, Mark V; Ford, Kevin R; Hewett, Timothy E; Schmitt, Laura C

2017-09-01

Previous work shows that young athletes after anterior cruciate ligament reconstruction (ACLR) demonstrate single-leg (SL) landing movement asymmetries at the time of return to sport (RTS); however, the effect of movement asymmetries on longitudinal knee-related function after ACLR has not been examined. Hypothesis/Purpose: The purpose of this study was to examine the effect of SL drop-landing movement symmetry at the time of RTS on knee-related function 2 years later in young athletes after ACLR. The first hypothesis was that young athletes who demonstrated SL drop-landing asymmetries at RTS would demonstrate decreased knee function 2 years later compared with those who demonstrated symmetric SL drop-landing mechanics. The second hypothesis was that SL drop-landing movement symmetry at RTS would be associated with knee functional recovery 2 years later. Cohort study; Level of evidence, 2. This study included 48 young athletes who had undergone ACLR and were assessed at the time of RTS (77% female; mean [±SD] age at RTS, 17.6 ± 2.6 years) and followed for 2 years after RTS. Three sagittal-plane landing variables of interest were calculated using 3-dimensional motion analysis during an SL drop-landing task at the time of RTS: knee flexion excursion, peak internal knee extension moment, and peak trunk flexion. The limb symmetry index (LSI) was calculated for each landing variable using the following: LSI = (involved/uninvolved) × 100%. The LSI was used to divide the cohort into symmetric (SYM) and asymmetric (ASYM) groups for each landing variable: knee flexion excursion (SYM: LSI ≥ 90% [n = 23]; ASYM: LSI < 85% [n = 18]), peak internal knee extension moment (SYM: LSI ≥ 90% [n = 19]; ASYM: LSI < 85% [n = 22]), and peak trunk flexion (SYM: LSI ≤ 105% [n = 25]; ASYM: LSI > 115% [n = 19]). At 2 years after RTS, knee-related function was evaluated using the Knee Injury and Osteoarthritis Outcome Score (KOOS), International Knee Documentation Committee (IKDC) subjective knee form, and performance on SL hop tests. Functional recovery was defined based on literature cutoffs for knee-related functional measures. Differences in 2-year function were compared between the symmetry groups using Mann-Whitney U tests because of nonnormality. Logistic regression was used to determine if landing symmetry at the time of RTS would be associated with 2-year knee functional recovery after RTS. The ASYM knee flexion excursion group demonstrated decreased function at 2 years after RTS compared with the SYM group on the KOOS-Pain (ASYM: 93.0 ± 8.2; SYM: 98.4 ± 3.0; P = .008) and the KOOS-Quality of Life (ASYM: 81.6 ± 16.1; SYM: 94.1 ± 9.7; P = .008). Knee flexion excursion was associated with knee functional recovery on the KOOS-Pain and the KOOS-Quality of Life ( P = .033 and P = .012, respectively) at 2 years after RTS, after controlling for the quadriceps strength LSI and graft type. Young athletes after ACLR with asymmetries in knee kinematics at the time of RTS reported decreased self-reported function 2 years later; however, the clinical importance of these differences needs to be further understood.

Localized-overlap approach to calculations of intermolecular interactions

NASA Astrophysics Data System (ADS)

Rob, Fazle

Symmetry-adapted perturbation theory (SAPT) based on the density functional theory (DFT) description of the monomers [SAPT(DFT)] is one of the most robust tools for computing intermolecular interaction energies. Currently, one can use the SAPT(DFT) method to calculate interaction energies of dimers consisting of about a hundred atoms. To remove the methodological and technical limits and extend the size of the systems that can be calculated with the method, a novel approach has been proposed that redefines the electron densities and polarizabilities in a localized way. In the new method, accurate but computationally expensive quantum-chemical calculations are only applied for the regions where it is necessary and for other regions, where overlap effects of the wave functions are negligible, inexpensive asymptotic techniques are used. Unlike other hybrid methods, this new approach is mathematically rigorous. The main benefit of this method is that with the increasing size of the system the calculation scales linearly and, therefore, this approach will be denoted as local-overlap SAPT(DFT) or LSAPT(DFT). As a byproduct of developing LSAPT(DFT), some important problems concerning distributed molecular response, in particular, the unphysical charge-flow terms were eliminated. Additionally, to illustrate the capabilities of SAPT(DFT), a potential energy function has been developed for an energetic molecular crystal of 1,1-diamino-2,2-dinitroethylene (FOX-7), where an excellent agreement with the experimental data has been found.

Programming the Assembly of Unnatural Materials with Nucleic Acids

NASA Astrophysics Data System (ADS)

Mirkin, Chad

Nature directs the assembly of enormously complex and highly functional materials through an encoded class of biomolecules, nucleic acids. The establishment of a similarly programmable code for the construction of synthetic, unnatural materials would allow researchers to impart functionality by precisely positioning all material components. Although it is exceedingly difficult to control the complex interactions between atomic and molecular species in such a manner, interactions between nanoscale components can be directed through the ligands attached to their surface. Our group has shown that nucleic acids can be used as highly programmable surface ligands to control the spacing and symmetry of nanoparticle building blocks in structurally sophisticated and functional materials. These nucleic acids function as programmable ``bonds'' between nanoparticle ``atoms,'' analogous to a nanoscale genetic code for assembling materials. The sequence and length tunability of nucleic acid bonds has allowed us to define a powerful set of design rules for the construction of nanoparticle superlattices with more than 30 unique lattice symmetries, tunable defect structures and interparticle spacings, and several well-defined crystal habits. Further, the nature of the nucleic acid bond enables an additional level of structural control: temporal regulation of dynamic material response to external biomolecular and chemical stimuli. This control allows for the reversible transformation between thermodynamic states with different crystal symmetries, particle stoichiometries, thermal stabilities, and interparticle spacings on demand. Notably, our unique genetic approach affords functional nanoparticle architectures that, among many other applications, can be used to systematically explore and manipulate optoelectronic material properties, such as tunable interparticle plasmonic interactions, microstructure-directed energy emission, and coupled plasmonic and photonic modes.

Symmetry control in subscale near-vacuum hohlraums

NASA Astrophysics Data System (ADS)

Turnbull, D.; Berzak Hopkins, L. F.; Le Pape, S.; Divol, L.; Meezan, N.; Landen, O. L.; Ho, D. D.; Mackinnon, A.; Zylstra, A. B.; Rinderknecht, H. G.; Sio, H.; Petrasso, R. D.; Ross, J. S.; Khan, S.; Pak, A.; Dewald, E. L.; Callahan, D. A.; Hurricane, O.; Hsing, W. W.; Edwards, M. J.

2016-05-01

Controlling the symmetry of indirect-drive inertial confinement fusion implosions remains a key challenge. Increasing the ratio of the hohlraum diameter to the capsule diameter (case-to-capsule ratio, or CCR) facilitates symmetry tuning. By varying the balance of energy between the inner and outer cones as well as the incident laser pulse length, we demonstrate the ability to tune from oblate, through round, to prolate at a CCR of 3.2 in near-vacuum hohlraums at the National Ignition Facility, developing empirical playbooks along the way for cone fraction sensitivity of various laser pulse epochs. Radiation-hydrodynamic simulations with enhanced inner beam propagation reproduce most experimental observables, including hot spot shape, for a majority of implosions. Specular reflections are used to diagnose the limits of inner beam propagation as a function of pulse length.

Universal measurement-based quantum computation in two-dimensional symmetry-protected topological phases

NASA Astrophysics Data System (ADS)

Wei, Tzu-Chieh; Huang, Ching-Yu

2017-09-01

Recent progress in the characterization of gapped quantum phases has also triggered the search for a universal resource for quantum computation in symmetric gapped phases. Prior works in one dimension suggest that it is a feature more common than previously thought, in that nontrivial one-dimensional symmetry-protected topological (SPT) phases provide quantum computational power characterized by the algebraic structure defining these phases. Progress in two and higher dimensions so far has been limited to special fixed points. Here we provide two families of two-dimensional Z2 symmetric wave functions such that there exists a finite region of the parameter in the SPT phases that supports universal quantum computation. The quantum computational power appears to lose its universality at the boundary between the SPT and the symmetry-breaking phases.

Low-symmetry structures of Au32Z (Z = +1, 0, -1) clusters.

PubMed

Jalbout, Abraham F; Contreras-Torres, Flavio F; Pérez, Luis A; Garzón, Ignacio L

2008-01-24

In this work, we have explored new stable structures of the Au32Z (Z = +1, 0, -1) clusters. Theoretical calculations using density functional theory within the generalized-gradient approximation were performed. Our results show that, in the anion state (Au32-), low-symmetry (disordered) structures are preferred over the caged fullerene-like isomer. In addition, the cationic cluster (Au32+) also exhibits a disordered low-symmetry structure as its lowest energy configuration, but it is much closer in energy to the fullerene-like isomer. These results, obtained at T = 0 K, indicate that disordered structures for the Au32- and Au32+ clusters may be detected not only at room temperature, as was experimentally verified for the Au32- one, but also at much lower temperatures.

Structure and properties of CaMnO3/SrMnO3/BaMnO3 superlattices from first principles

NASA Astrophysics Data System (ADS)

Li, Shen; Oh, Seongshik; Rabe, Karin

2008-03-01

Previous theoretical and experimental studies have shown that three-component, or ``tri-color'' superlattices can exhibit intrinsic electric polarization due to inversion-symmetry breaking in the layer sequence. In ferromagnetic inversion-symmetry-breaking superlattices, controlled symmetry lowering is similarly expected to lead to interesting new and tunable properties. Here, we present results of first-principles density-functional-theory calculations for short-period CaMnO3/SrMnO3/BaMnO3 superlattices, using VASP. The ground state structure, magnetic ordering, polarization and dielectric response will be presented. The role of epitaxial strain in the individual layers and the role of layer sequence will be explored. Connections to experimental studies and prospects for future work will be discussed.

Robust d -wave pairing symmetry in multiorbital cobalt high-temperature superconductors

NASA Astrophysics Data System (ADS)

Li, Yinxiang; Han, Xinloong; Qin, Shengshan; Le, Congcong; Wang, Qiang-Hua; Hu, Jiangping

2017-07-01

The pairing symmetry of the cobalt high-temperature (high-Tc) superconductors formed by vertex-shared cation-anion tetrahedral complexes is studied by the methods of mean-field, random phase approximation (RPA), and functional renormalization-group (FRG) analyses. The results of all of these methods show that the dx2-y2 pairing symmetry is robustly favored near half filling. The RPA and FRG methods, which are valid in weak-interaction regions, predict that the superconducting state is also strongly orbital selective, namely, the dx2-y2 orbital that has the largest density near half filling among the three t2 g orbitals dominates superconducting pairing. These results suggest that these materials, if synthesized, can provide an indisputable test of the high-Tc pairing mechanism and the validity of different theoretical methods.

Phase separation in the six-vertex model with a variety of boundary conditions

NASA Astrophysics Data System (ADS)

Lyberg, I.; Korepin, V.; Ribeiro, G. A. P.; Viti, J.

2018-05-01

We present numerical results for the six-vertex model with a variety of boundary conditions. Adapting an algorithm for domain wall boundary conditions, proposed in the work of Allison and Reshetikhin [Ann. Inst. Fourier 55(6), 1847-1869 (2005)], we examine some modifications of these boundary conditions. To be precise, we discuss partial domain wall boundary conditions, reflecting ends, and half turn boundary conditions (domain wall boundary conditions with half turn symmetry). Dedicated to the memory of Ludwig Faddeev

Freeform Optics: current challenges for future serial production

NASA Astrophysics Data System (ADS)

Schindler, C.; Köhler, T.; Roth, E.

2017-10-01

One of the major developments in optics industry recently is the commercial manufacturing of freeform surfaces for optical mid- and high performance systems. The loss of limitation on rotational symmetry enables completely new optical design solutions - but causes completely new challenges for the manufacturer too. Adapting the serial production from radial-symmetric to freeform optics cannot be done just by the extension of machine capabilities and software for every process step. New solutions for conventional optics productions or completely new process chains are necessary.

SU(3) group structure of strange flavor hadrons

NASA Astrophysics Data System (ADS)

Hong, Soon-Tae

2015-01-01

We provide the isoscalar factors of the SU(3) Clebsch-Gordan series 8⊗ 35 which are extensions of the previous works of de Swart, McNamee and Chilton and play practical roles in current ongoing strange flavor hadron physics research. To this end, we pedagogically study the SU(3) Lie algebra, its spin symmetries, and its eigenvalues for irreducible representations. We also evaluate the values of the Wigner D functions related to the isoscalar factors; these functions are immediately applicable to strange flavor hadron phenomenology. Exploiting these SU(3) group properties associated with the spin symmetries, we investigate the decuplet-to-octet transition magnetic moments and the baryon octet and decuplet magnetic moments in the flavor symmetric limit to construct the Coleman-Glashow-type sum rules.

Nilpotent symmetries in supergroup field cosmology

NASA Astrophysics Data System (ADS)

Upadhyay, Sudhaker

2015-06-01

In this paper, we study the gauge invariance of the third quantized supergroup field cosmology which is a model for multiverse. Further, we propose both the infinitesimal (usual) as well as the finite superfield-dependent BRST symmetry transformations which leave the effective theory invariant. The effects of finite superfield-dependent BRST transformations on the path integral (so-called void functional in the case of third quantization) are implemented. Within the finite superfield-dependent BRST formulation, the finite superfield-dependent BRST transformations with specific parameter switch the void functional from one gauge to another. We establish this result for the most general gauge with the help of explicit calculations which holds for all possible sets of gauge choices at both the classical and the quantum levels.

Quark structure of chiral solitons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dmitri Diakonov

2004-05-01

There is a prejudice that the chiral soliton model of baryons is something orthogonal to the good old constituent quark models. In fact, it is the opposite: the spontaneous chiral symmetry breaking in strong interactions explains the appearance of massive constituent quarks of small size thus justifying the constituent quark models, in the first place. Chiral symmetry ensures that constituent quarks interact very strongly with the pseudoscalar fields. The ''chiral soliton'' is another word for the chiral field binding constituent quarks. We show how the old SU(6) quark wave functions follow from the ''soliton'', however, with computable relativistic corrections andmore » additional quark-antiquark pairs. We also find the 5-quark wave function of the exotic baryon Theta+.« less

Structure, Stabilities, Thermodynamic Properties, and IR Spectra of Acetylene Clusters (C2H2)n=2-5.

PubMed

Karthikeyan, S; Lee, Han Myoung; Kim, Kwang S

2010-10-12

There are no clear conclusions over the structures of the acetylene clusters. In this regard, we have carried out high-level calculations for acetylene clusters (C2H2)2-5 using dispersion-corrected density functional theory (DFT-D), Møller-Plesset second-order perturbation theory (MP2); and coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)] at the complete basis set limit. The lowest energy structure of the acetylene dimer has a T-shaped structure of C2v symmetry, but it is nearly isoenergetic to the displaced stacked structure of C2h symmetry. We find that the structure shows the quantum statistical distribution for configurations between the T-shaped and displaced stacked structures for which the average angle (|θ̃|) between two acetylene molecules would be 53-78°, close to the T-shaped structure. The trimer has a triangular structure of C3h symmetry. The tetramer has two lowest energy isomers of S4 and C2h symmetry in zero-point energy (ZPE)-uncorrected energy (ΔEe), but one lowest energy isomer of C2v symmetry in ZPE-corrected energy (ΔE0). For the pentamer, the global minimum structure is C1 symmetry with eight sets of T-type π-H interactions and a set of π-π interactions. Our high-level ab initio calculations are consistent with available experimental data.

A unified free-form representation applied to the shape optimization of the hohlraum with octahedral 6 laser entrance holes

NASA Astrophysics Data System (ADS)

Jiang, Shaoen; Huang, Yunbao; Jing, Longfei; Li, Haiyan; Huang, Tianxuan; Ding, Yongkun

2016-01-01

The hohlraum is very crucial for indirect laser driven Inertial Confinement Fusion. Usually, its shape is designed as sphere, cylinder, or rugby with some kind of fixed functions, such as ellipse or parabola. Recently, a spherical hohlraum with octahedral 6 laser entrance holes (LEHs) has been presented with high flux symmetry [Lan et al., Phys. Plasmas 21, 010704 (2014); 21, 052704 (2014)]. However, there is only one shape parameter, i.e., the hohlraum to capsule radius ratio, being optimized. In this paper, we build the hohlraum with octahedral 6LEHs with a unified free-form representation, in which, by varying additional shape parameters: (1) available hohlraum shapes can be uniformly and accurately represented, (2) it can be used to understand why the spherical hohlraum has higher flux symmetry, (3) it allows us to obtain a feasible shape design field satisfying flux symmetry constraints, and (4) a synthetically optimized hohlraum can be obtained with a tradeoff of flux symmetry and other hohlraum performance. Finally, the hohlraum with octahedral 6LEHs is modeled, analyzed, and then optimized based on the unified free-form representation. The results show that a feasible shape design field with flux asymmetry no more than 1% can be obtained, and over the feasible design field, the spherical hohlraum is validated to have the highest flux symmetry, and a synthetically optimal hohlraum can be found with closing flux symmetry but larger volume between laser spots and centrally located capsule.

Pairing States of Spin-3/2 Fermions: Symmetry-Enforced Topological Gap Functions

NASA Astrophysics Data System (ADS)

Venderbos, Jörn W. F.; Savary, Lucile; Ruhman, Jonathan; Lee, Patrick A.; Fu, Liang

2018-01-01

We study the topological properties of superconductors with paired j =3/2 quasiparticles. Higher spin Fermi surfaces can arise, for instance, in strongly spin-orbit coupled band-inverted semimetals. Examples include the Bi-based half-Heusler materials, which have recently been established as low-temperature and low-carrier density superconductors. Motivated by this experimental observation, we obtain a comprehensive symmetry-based classification of topological pairing states in systems with higher angular momentum Cooper pairing. Our study consists of two main parts. First, we develop the phenomenological theory of multicomponent (i.e., higher angular momentum) pairing by classifying the stationary points of the free energy within a Ginzburg-Landau framework. Based on the symmetry classification of stationary pairing states, we then derive the symmetry-imposed constraints on their gap structures. We find that, depending on the symmetry quantum numbers of the Cooper pairs, different types of topological pairing states can occur: fully gapped topological superconductors in class DIII, Dirac superconductors, and superconductors hosting Majorana fermions. Notably, we find a series of nematic fully gapped topological superconductors, as well as double- and triple-Dirac superconductors, with quadratic and cubic dispersion, respectively. Our approach, applied here to the case of j =3/2 Cooper pairing, is rooted in the symmetry properties of pairing states, and can therefore also be applied to other systems with higher angular momentum and high-spin pairing. We conclude by relating our results to experimentally accessible signatures in thermodynamic and dynamic probes.

The Evolution of the Surface of Symmetry of the Interplanetary Dust from 24° to 5° Elongation

NASA Astrophysics Data System (ADS)

Stenborg, Guillermo; Howard, Russell A.

2017-10-01

The white-light STEREO/SECCHI images include light scattered by dust in orbit about the Sun (the F-corona). We analyzed the evolution of the symmetry axis of the F-corona between 2007 and 2012 in the elongation range covered by the STEREO-A/HI-1 instrument (4°-24° elongation) to characterize the plane of symmetry of the zodiacal dust cloud. The symmetry axes both above and below the ecliptic plane were derived separately without assuming any particular functional form. No noticeable time dependence was observed. However, we did find an evolution with elongation of both the inclination I and the ascending node {{{Ω }}}A of the inferred plane of symmetry. Both parameters appeared fairly constant in the outer half of the elongation range studied (I=˜ 3\\buildrel{\\circ}\\over{.} 7,{{{Ω }}}A=˜ 83^\\circ ; values close to those of Venus’s orbit). Then, they start to evolve, becoming I=˜ 6^\\circ (I.e., a trend toward the solar equatorial plane) and {{{Ω }}}A=˜ 57^\\circ at about 5° elongation. This variation indicates that the zodiacal dust cloud exhibits a warped plane of symmetry, with an estimated center of symmetry at about 0.5 {R}⊙ from the Sun’s center on the side of the heliosphere containing Jupiter. We found a marginal difference between the inclination of the axes below and above the ecliptic. This is suggestive of an increased dust density distribution at certain fixed longitudes, which could be explained by the dust deposition of Kreutz Sun-grazing comets. We conjecture that the circumsolar dust is mainly affected by gravitational forces, other forces becoming dominant only where the more rapid changes occur.

Generalized global symmetries in states with dynamical defects: The case of the transverse sound in field theory and holography

NASA Astrophysics Data System (ADS)

Grozdanov, Sašo; Poovuttikul, Napat

2018-05-01

In this work, we show how states with conserved numbers of dynamical defects (strings, domain walls, etc.) can be understood as possessing generalized global symmetries even when the microscopic origins of these symmetries are unknown. Using this philosophy, we build an effective theory of a 2 +1 -dimensional fluid state with two perpendicular sets of immersed elastic line defects. When the number of defects is independently conserved in each set, then the state possesses two one-form symmetries. Normally, such viscoelastic states are described as fluids coupled to Goldstone bosons associated with spontaneous breaking of translational symmetry caused by the underlying microscopic structure—the principle feature of which is a transverse sound mode. At the linear, nondissipative level, we verify that our theory, based entirely on symmetry principles, is equivalent to a viscoelastic theory. We then build a simple holographic dual of such a state containing dynamical gravity and two two-form gauge fields, and use it to study its hydrodynamic and higher-energy spectral properties characterized by nonhydrodynamic, gapped modes. Based on the holographic analysis of transverse two-point functions, we study consistency between low-energy predictions of the bulk theory and the effective boundary theory. Various new features of the holographic dictionary are explained in theories with higher-form symmetries, such as the mixed-boundary-condition modification of the quasinormal mode prescription that depends on the running coupling of the boundary double-trace deformations. Furthermore, we examine details of low- and high-energy parts of the spectrum that depend on temperature, line defect densities and the renormalization group scale.

The role of symmetry in neural networks and their Laplacian spectra.

PubMed

de Lange, Siemon C; van den Heuvel, Martijn P; de Reus, Marcel A

2016-11-01

Human and animal nervous systems constitute complexly wired networks that form the infrastructure for neural processing and integration of information. The organization of these neural networks can be analyzed using the so-called Laplacian spectrum, providing a mathematical tool to produce systems-level network fingerprints. In this article, we examine a characteristic central peak in the spectrum of neural networks, including anatomical brain network maps of the mouse, cat and macaque, as well as anatomical and functional network maps of human brain connectivity. We link the occurrence of this central peak to the level of symmetry in neural networks, an intriguing aspect of network organization resulting from network elements that exhibit similar wiring patterns. Specifically, we propose a measure to capture the global level of symmetry of a network and show that, for both empirical networks and network models, the height of the main peak in the Laplacian spectrum is strongly related to node symmetry in the underlying network. Moreover, examination of spectra of duplication-based model networks shows that neural spectra are best approximated using a trade-off between duplication and diversification. Taken together, our results facilitate a better understanding of neural network spectra and the importance of symmetry in neural networks. Copyright © 2016 Elsevier Inc. All rights reserved.

Phase segregation and spontaneous symmetry breaking in a bidirectional two-channel non-conserving model with narrow entrances

NASA Astrophysics Data System (ADS)

Sharma, Natasha; Gupta, A. K.

2017-04-01

Motivated by connections between the inputs and outputs of several transport mechanisms and multi-species functionalities, we studied an open system of a two-species totally asymmetric simple exclusion process with narrow entrances, which assimilate the synergy of the particles with the surrounding environment through Langmuir kinetics (LK). We analyzed the model within the framework of mean-field theory, and examined complex phenomena such as boundary-induced phase transitions and spontaneous symmetry breaking for variant conditions of attachment and detachment rates. Based on the theoretical investigations we obtained the phase boundaries for various symmetric and asymmetric phases. Our finding displays a prolific behavior, highlighting the significant effect of LK rates on symmetry breaking. It is found that for lower orders of LK rates, the number of symmetrical and asymmetrical phases increases notably, while for their higher orders symmetry breaking disappears, revealing that the presence of bulk non-conserving processes can resume/break the uniformity between two species. The critical value of LK rates beyond which the asymmetrical phases disappears is identified. The theoretical findings are explored by extensive Monte Carlo simulations. The effect of the system size and symmetry breaking incident on the Monte Carlo simulation results has also been examined based on particle density histograms.

Density-functional theory for fluid-solid and solid-solid phase transitions.

PubMed

Bharadwaj, Atul S; Singh, Yashwant

2017-03-01

We develop a theory to describe solid-solid phase transitions. The density functional formalism of classical statistical mechanics is used to find an exact expression for the difference in the grand thermodynamic potentials of the two coexisting phases. The expression involves both the symmetry conserving and the symmetry broken parts of the direct pair correlation function. The theory is used to calculate phase diagram of systems of soft spheres interacting via inverse power potentials u(r)=ε(σ/r)^{n}, where parameter n measures softness of the potential. We find that for 1/n<0.154 systems freeze into the face centered cubic (fcc) structure while for 1/n≥0.154 the body-centred-cubic (bcc) structure is preferred. The bcc structure transforms into the fcc structure upon increasing the density. The calculated phase diagram is in good agreement with the one found from molecular simulations.

Invariance of Topological Indices Under Hilbert Space Truncation

DOE PAGES

Huang, Zhoushen; Zhu, Wei; Arovas, Daniel P.; ...

2018-01-05

Here, we show that the topological index of a wave function, computed in the space of twisted boundary phases, is preserved under Hilbert space truncation, provided the truncated state remains normalizable. If truncation affects the boundary condition of the resulting state, the invariant index may acquire a different physical interpretation. If the index is symmetry protected, the truncation should preserve the protecting symmetry. We discuss implications of this invariance using paradigmatic integer and fractional Chern insulators, Z 2 topological insulators, and spin-1 Affleck-Kennedy-Lieb-Tasaki and Heisenberg chains, as well as its relation with the notion of bulk entanglement. As a possiblemore » application, we propose a partial quantum tomography scheme from which the topological index of a generic multicomponent wave function can be extracted by measuring only a small subset of wave function components, equivalent to the measurement of a bulk entanglement topological index.« less

Are trinuclear superhalogens promising candidates for building blocks of novel magnetic materials? A theoretical prospect from combined broken-symmetry density functional theory and ab initio study.

PubMed

Yu, Yang; Li, Chen; Yin, Bing; Li, Jian-Li; Huang, Yuan-He; Wen, Zhen-Yi; Jiang, Zhen-Yi

2013-08-07

The structures, relative stabilities, vertical electron detachment energies, and magnetic properties of a series of trinuclear clusters are explored via combined broken-symmetry density functional theory and ab initio study. Several exchange-correlation functionals are utilized to investigate the effects of different halogen elements and central atoms on the properties of the clusters. These clusters are shown to possess stronger superhalogen properties than previously reported dinuclear superhalogens. The calculated exchange coupling constants indicate the antiferromagnetic coupling between the transition metal ions. Spin density analysis demonstrates the importance of spin delocalization in determining the strengths of various couplings. Spin frustration is shown to occur in some of the trinuclear superhalogens. The coexistence of strong superhalogen properties and spin frustration implies the possibility of trinuclear superhalogens working as the building block of new materials of novel magnetic properties.

Anatomy of quantum critical wave functions in dissipative impurity problems

NASA Astrophysics Data System (ADS)

Blunden-Codd, Zach; Bera, Soumya; Bruognolo, Benedikt; Linden, Nils-Oliver; Chin, Alex W.; von Delft, Jan; Nazir, Ahsan; Florens, Serge

2017-02-01

Quantum phase transitions reflect singular changes taking place in a many-body ground state; however, computing and analyzing large-scale critical wave functions constitutes a formidable challenge. Physical insights into the sub-Ohmic spin-boson model are provided by the coherent-state expansion (CSE), which represents the wave function by a linear combination of classically displaced configurations. We find that the distribution of low-energy displacements displays an emergent symmetry in the absence of spontaneous symmetry breaking while experiencing strong fluctuations of the order parameter near the quantum critical point. Quantum criticality provides two strong fingerprints in critical low-energy modes: an algebraic decay of the average displacement and a constant universal average squeezing amplitude. These observations, confirmed by extensive variational matrix-product-state (VMPS) simulations and field theory arguments, offer precious clues into the microscopics of critical many-body states in quantum impurity models.

Invariance of Topological Indices Under Hilbert Space Truncation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Zhoushen; Zhu, Wei; Arovas, Daniel P.

Here, we show that the topological index of a wave function, computed in the space of twisted boundary phases, is preserved under Hilbert space truncation, provided the truncated state remains normalizable. If truncation affects the boundary condition of the resulting state, the invariant index may acquire a different physical interpretation. If the index is symmetry protected, the truncation should preserve the protecting symmetry. We discuss implications of this invariance using paradigmatic integer and fractional Chern insulators, Z 2 topological insulators, and spin-1 Affleck-Kennedy-Lieb-Tasaki and Heisenberg chains, as well as its relation with the notion of bulk entanglement. As a possiblemore » application, we propose a partial quantum tomography scheme from which the topological index of a generic multicomponent wave function can be extracted by measuring only a small subset of wave function components, equivalent to the measurement of a bulk entanglement topological index.« less

All-atom molecular dynamics of the HBV capsid reveals insights into biological function and cryo-EM resolution limits

PubMed Central

Perilla, Juan R; Schlicksup, Christopher John; Venkatakrishnan, Balasubramanian; Zlotnick, Adam; Schulten, Klaus

2018-01-01

The hepatitis B virus capsid represents a promising therapeutic target. Experiments suggest the capsid must be flexible to function; however, capsid structure and dynamics have not been thoroughly characterized in the absence of icosahedral symmetry constraints. Here, all-atom molecular dynamics simulations are leveraged to investigate the capsid without symmetry bias, enabling study of capsid flexibility and its implications for biological function and cryo-EM resolution limits. Simulation results confirm flexibility and reveal a propensity for asymmetric distortion. The capsid’s influence on ionic species suggests a mechanism for modulating the display of cellular signals and implicates the capsid’s triangular pores as the location of signal exposure. A theoretical image reconstruction performed using simulated conformations indicates how capsid flexibility may limit the resolution of cryo-EM. Overall, the present work provides functional insight beyond what is accessible to experimental methods and raises important considerations regarding asymmetry in structural studies of icosahedral virus capsids. PMID:29708495

First-principles calculations on the four phases of BaTiO3.

PubMed

Evarestov, Robert A; Bandura, Andrei V

2012-04-30

The calculations based on linear combination of atomic orbitals basis functions as implemented in CRYSTAL09 computer code have been performed for cubic, tetragonal, orthorhombic, and rhombohedral modifications of BaTiO(3) crystal. Structural and electronic properties as well as phonon frequencies were obtained using local density approximation, generalized gradient approximation, and hybrid exchange-correlation density functional theory (DFT) functionals for four stable phases of BaTiO(3). A comparison was made between the results of different DFT techniques. It is concluded that the hybrid PBE0 [J. P. Perdew, K. Burke, M. Ernzerhof, J. Chem. Phys. 1996, 105, 9982.] functional is able to predict correctly the structural stability and phonon properties both for cubic and ferroelectric phases of BaTiO(3). The comparative phonon symmetry analysis in BaTiO(3) four phases has been made basing on the site symmetry and irreducible representation indexes for the first time. Copyright © 2012 Wiley Periodicals, Inc.

Wave Function and Emergent SU(2) Symmetry in the ν_{T}=1 Quantum Hall Bilayer.

PubMed

Lian, Biao; Zhang, Shou-Cheng

2018-02-16

We propose a trial wave function for the quantum Hall bilayer system of total filling factor ν_{T}=1 at a layer distance d to magnetic length ℓ ratio d/ℓ=κ_{c1}≈1.1, where the lowest charged excitation is known to have a level crossing. The wave function has two-particle correlations, which fit well with those in previous numerical studies, and can be viewed as a Bose-Einstein condensate of free excitons formed by composite bosons and anticomposite bosons in different layers. We show the free nature of these excitons indicating an emergent SU(2) symmetry for the composite bosons at d/ℓ=κ_{c1}, which leads to the level crossing in low-lying charged excitations. We further show the overlap between the trial wave function, and the ground state of a small size exact diagonalization is peaked near d/ℓ=κ_{c1}, which supports our theory.

Temperature dependence of the symmetry energy and neutron skins in Ni, Sn, and Pb isotopic chains

NASA Astrophysics Data System (ADS)

Antonov, A. N.; Kadrev, D. N.; Gaidarov, M. K.; Sarriguren, P.; de Guerra, E. Moya

2017-02-01

The temperature dependence of the symmetry energy for isotopic chains of even-even Ni, Sn, and Pb nuclei is investigated in the framework of the local density approximation (LDA). The Skyrme energy density functional with two Skyrme-class effective interactions, SkM* and SLy4, is used in the calculations. The temperature-dependent proton and neutron densities are calculated through the hfbtho code that solves the nuclear Skyrme-Hartree-Fock-Bogoliubov problem by using the cylindrical transformed deformed harmonic-oscillator basis. In addition, two other density distributions of 208Pb, namely the Fermi-type density determined within the extended Thomas-Fermi (TF) method and symmetrized-Fermi local density obtained within the rigorous density functional approach, are used. The kinetic energy densities are calculated either by the hfbtho code or, for a comparison, by the extended TF method up to second order in temperature (with T2 term). Alternative ways to calculate the symmetry energy coefficient within the LDA are proposed. The results for the thermal evolution of the symmetry energy coefficient in the interval T =0 -4 MeV show that its values decrease with temperature. The temperature dependence of the neutron and proton root-mean-square radii and corresponding neutron skin thickness is also investigated, showing that the effect of temperature leads mainly to a substantial increase of the neutron radii and skins, especially in the more neutron-rich nuclei, a feature that may have consequences on astrophysical processes and neutron stars.

Double-stage nematic bond ordering above double stripe magnetism: Application to BaTi 2 Sb 2 O

DOE PAGES

Zhang, G.; Glasbrenner, J. K.; Flint, R.; ...

2017-05-01

Spin-driven nemore » maticity, or the breaking of the point-group symmetry of the lattice without long-range magnetic order, is clearly quite important in iron-based superconductors. From a symmetry point of view, nematic order can be described as a coherent locking of spin fluctuations in two interpenetrating Néel sublattices with ensuing nearest-neighbor bond order and an absence of static magnetism. In this paper, we argue that the low-temperature state of the recently discovered superconductor BaTi 2 Sb 2 O is a strong candidate for a more exotic form of spin-driven nematic order, in which fluctuations occurring in four Néel sublattices promote both nearest- and next-nearest-neighbor bond order. We develop a low-energy field theory of this state and show that it can have, as a function of temperature, up to two separate bond-order phase transitions, namely, one that breaks rotation symmetry and one that breaks reflection and translation symmetries of the lattice. The resulting state has an orthorhombic lattice distortion, an intra-unit-cell charge density wave, and no long-range magnetic order, all consistent with reported measurements of the low-temperature phase of BaTi 2 Sb 2 O . Finally, we then use density functional theory calculations to extract exchange parameters to confirm that the model is applicable to BaTi 2 Sb 2 O .« less

Double-stage nematic bond ordering above double stripe magnetism: Application to BaTi 2 Sb 2 O

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, G.; Glasbrenner, J. K.; Flint, R.

Spin-driven nemore » maticity, or the breaking of the point-group symmetry of the lattice without long-range magnetic order, is clearly quite important in iron-based superconductors. From a symmetry point of view, nematic order can be described as a coherent locking of spin fluctuations in two interpenetrating Néel sublattices with ensuing nearest-neighbor bond order and an absence of static magnetism. In this paper, we argue that the low-temperature state of the recently discovered superconductor BaTi 2 Sb 2 O is a strong candidate for a more exotic form of spin-driven nematic order, in which fluctuations occurring in four Néel sublattices promote both nearest- and next-nearest-neighbor bond order. We develop a low-energy field theory of this state and show that it can have, as a function of temperature, up to two separate bond-order phase transitions, namely, one that breaks rotation symmetry and one that breaks reflection and translation symmetries of the lattice. The resulting state has an orthorhombic lattice distortion, an intra-unit-cell charge density wave, and no long-range magnetic order, all consistent with reported measurements of the low-temperature phase of BaTi 2 Sb 2 O . Finally, we then use density functional theory calculations to extract exchange parameters to confirm that the model is applicable to BaTi 2 Sb 2 O .« less

Interaural asymmetry of hearing loss, Speech, Spatial and Qualities of Hearing Scale (SSQ) disabilities, and handicap.

PubMed

Noble, William; Gatehouse, Stuart

2004-02-01

A series of comparative analyses is presented between a group with relatively similar degrees of hearing loss in each ear (n = 103: symmetry group) and one with dissimilar losses (n = 50: asymmetry group). Asymmetry was defined as an interaural difference of more than 10dB in hearing levels averaged over 0.5. 1, 2 and 4kHz. Comparison was focused on self-rated disabilities as reflected in responses on the Speech, Spatial and Qualities of Hearing Scale (SSQ). The connections between SSQ ratings and a global self-rating of handicap were also observed. The interrelationships among SSQ items for the two groups were analysed to determine how the SSQ behaves when applied to groups in whom binaural hearing is more (asymmetry) versus less compromised. As expected, spatial hearing is severely disabled in the group with asymmetry; this group is generally more disabled than the symmetry group across all SSQ domains. In the linkages with handicap, spatial hearing, especially in dynamic settings, was strongly represented in the asymmetry group, while all aspects of hearing were moderately to strongly represented in the symmetry group. Item intercorrelations showed that speech hearing is a relatively autonomous function for the symmetry group, whereas it is enmeshed with segregation, clarity and naturalness factors for the asymmetry group. Spatial functions were more independent of others in the asymmetry group. The SSQ shows promise in the assessment of outcomes in the case of bilateral versus unilateral amplification and/or implantation.

New quantum number for the many-electron Dirac-Coulomb Hamiltonian

NASA Astrophysics Data System (ADS)

Komorovsky, Stanislav; Repisky, Michal; Bučinský, Lukáš

2016-11-01

By breaking the spin symmetry in the relativistic domain, a powerful tool in physical sciences was lost. In this work, we examine an alternative of spin symmetry for systems described by the many-electron Dirac-Coulomb Hamiltonian. We show that the square of many-electron operator K+, defined as a sum of individual single-electron time-reversal (TR) operators, is a linear Hermitian operator which commutes with the Dirac-Coulomb Hamiltonian in a finite Fock subspace. In contrast to the square of a standard unitary many-electron TR operator K , the K+2 has a rich eigenspectrum having potential to substitute spin symmetry in the relativistic domain. We demonstrate that K+ is connected to K through an exponential mapping, in the same way as spin operators are mapped to the spin rotational group. Consequently, we call K+ the generator of the many-electron TR symmetry. By diagonalizing the operator K+2 in the basis of Kramers-restricted Slater determinants, we introduce the relativistic variant of configuration state functions (CSF), denoted as Kramers CSF. A new quantum number associated with K+2 has potential to be used in many areas, for instance, (a) to design effective spin Hamiltonians for electron spin resonance spectroscopy of heavy-element containing systems; (b) to increase efficiency of methods for the solution of many-electron problems in relativistic computational chemistry and physics; (c) to define Kramers contamination in unrestricted density functional and Hartree-Fock theory as a relativistic analog of the spin contamination in the nonrelativistic domain.

Charge symmetry breaking effects in pion and kaon structure

NASA Astrophysics Data System (ADS)

Hutauruk, Parada T. P.; Bentz, Wolfgang; Cloët, Ian C.; Thomas, Anthony W.

2018-05-01

Charge symmetry breaking (CSB) effects associated with the u and d quark mass difference are investigated in the quark distribution functions and spacelike electromagnetic form factors of the pion and kaon. We use a confining version of the Nambu-Jona-Lasinio model, where CSB effects at the infrared scale associated with the model are driven by the dressed u and d quark mass ratio, which because of dynamical chiral symmetry breaking is much closer to unity than the associated current quark mass ratio. The pion and kaon are given as bound states of a dressed quark and a dressed antiquark governed by the Bethe-Salpeter equation, and exhibit the properties of Goldstone bosons, with a pion mass difference given by mπ+2-mπ0 2∝(mu-md)2 as demanded by dynamical chiral symmetry breaking. We find significant CSB effects for realistic current quark mass ratios (mu/md˜0.5 ) in the quark flavor-sector electromagnetic form factors of both the pion and kaon. For example, the difference between the u and d quark contributions to the π+ electromagnetic form factors is about 8% at a momentum transfer of Q2≃10 GeV2 , while the analogous effect for the light quark sector form factors in the K+ and K0 is about twice as large. For the parton distribution functions we find CSB effects which are considerably smaller than those found in the electromagnetic form factors.

A dual-learning paradigm can simultaneously train multiple characteristics of walking

PubMed Central

Toliver, Alexis; Bastian, Amy J.

2016-01-01

Impairments in human motor patterns are complex: what is often observed as a single global deficit (e.g., limping when walking) is actually the sum of several distinct abnormalities. Motor adaptation can be useful to teach patients more normal motor patterns, yet conventional training paradigms focus on individual features of a movement, leaving others unaddressed. It is known that under certain conditions, distinct movement components can be simultaneously adapted without interference. These previous “dual-learning” studies focused solely on short, planar reaching movements, yet it is unknown whether these findings can generalize to a more complex behavior like walking. Here we asked whether a dual-learning paradigm, incorporating two distinct motor adaptation tasks, can be used to simultaneously train multiple components of the walking pattern. We developed a joint-angle learning task that provided biased visual feedback of sagittal joint angles to increase peak knee or hip flexion during the swing phase of walking. Healthy, young participants performed this task independently or concurrently with another locomotor adaptation task, split-belt treadmill adaptation, where subjects adapted their step length symmetry. We found that participants were able to successfully adapt both components of the walking pattern simultaneously, without interference, and at the same rate as adapting either component independently. This leads us to the interesting possibility that combining rehabilitation modalities within a single training session could be used to help alleviate multiple deficits at once in patients with complex gait impairments. PMID:26961100

Identifying Two-Dimensional Z 2 Antiferromagnetic Topological Insulators

NASA Astrophysics Data System (ADS)

Bègue, F.; Pujol, P.; Ramazashvili, R.

2018-01-01

We revisit the question of whether a two-dimensional topological insulator may arise in a commensurate Néel antiferromagnet, where staggered magnetization breaks the symmetry with respect to both elementary translation and time reversal, but retains their product as a symmetry. In contrast to the so-called Z 2 topological insulators, an exhaustive characterization of antiferromagnetic topological phases with the help of topological invariants has been missing. We analyze a simple model of an antiferromagnetic topological insulator and chart its phase diagram, using a recently proposed criterion for centrosymmetric systems [13]. We then adapt two methods, originally designed for paramagnetic systems, and make antiferromagnetic topological phases manifest. The proposed methods apply far beyond the particular examples treated in this work, and admit straightforward generalization. We illustrate this by two examples of non-centrosymmetric systems, where no simple criteria have been known to identify topological phases. We also present, for some cases, an explicit construction of edge states in an antiferromagnetic topological insulator.

Magneto-Adaptive Surfactants Showing Anti-Curie Behavior and Tunable Surface Tension as Porogens for Mesoporous Particles with 12-Fold Symmetry.

PubMed

Hermann, Stefanie; Wessig, Martin; Kollofrath, Dennis; Gerigk, Melanie; Hagedorn, Kay; Odendal, James A; Hagner, Matthias; Drechsler, Markus; Erler, Philipp; Fonin, Mikhail; Maret, Georg; Polarz, Sebastian

2017-05-08

Gaining external control over self-organization is of vital importance for future smart materials. Surfactants are extremely valuable for the synthesis of diverse nanomaterials. Their self-assembly is dictated by microphase separation, the hydrophobic effect, and head-group repulsion. It is desirable to supplement surfactants with an added mode of long-range and directional interaction. Magnetic forces are ideal, as they are not shielded in water. We report on surfactants with heads containing tightly bound transition-metal centers. The magnetic moment of the head was varied systematically while keeping shape and charge constant. Changes in the magnetic moment of the head led to notable differences in surface tension, aggregate size, and contact angle, which could also be altered by an external magnetic field. The most astonishing result was that the use of magnetic surfactants as structure-directing agents enabled the formation of porous solids with 12-fold rotational symmetry. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

LiCoO2 Concaved Cuboctahedrons from Symmetry-Controlled Topological Reactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, H.; Wu, L.; Zhang, L.

2011-01-19

Morphology control of functional materials is generally performed by controlling the growth rates on selected orientations or faces. Here, we control particle morphology by 'crystal templating': by choosing appropriate precursor crystals and reaction conditions, we demonstrate that a material with rhombohedral symmetry - namely the layered, positive electrode material, LiCoO{sub 2} - can grow to form a quadruple-twinned crystal with overall cubic symmetry. The twinned crystals show an unusual, concaved-cuboctahedron morphology, with uniform particle sizes of 0.5-2 {micro}m. On the basis of a range of synthetic and analytical experiments, including solid-state NMR, X-ray powder diffraction analysis and HRTEM, we proposemore » that these twinned crystals form via selective dissolution and an ion-exchange reaction accompanied by oxidation of a parent crystal of CoO, a material with cubic symmetry. This template crystal serves to nucleate the growth of four LiCoO{sub 2} twin crystals and to convert a highly anisotropic, layered material into a pseudo-3-dimensional, isotropic material.« less

Variational formulation for dissipative continua and an incremental J-integral

NASA Astrophysics Data System (ADS)

Rahaman, Md. Masiur; Dhas, Bensingh; Roy, D.; Reddy, J. N.

2018-01-01

Our aim is to rationally formulate a proper variational principle for dissipative (viscoplastic) solids in the presence of inertia forces. As a first step, a consistent linearization of the governing nonlinear partial differential equations (PDEs) is carried out. An additional set of complementary (adjoint) equations is then formed to recover an underlying variational structure for the augmented system of linearized balance laws. This makes it possible to introduce an incremental Lagrangian such that the linearized PDEs, including the complementary equations, become the Euler-Lagrange equations. Continuous groups of symmetries of the linearized PDEs are computed and an analysis is undertaken to identify the variational groups of symmetries of the linearized dissipative system. Application of Noether's theorem leads to the conservation laws (conserved currents) of motion corresponding to the variational symmetries. As a specific outcome, we exploit translational symmetries of the functional in the material space and recover, via Noether's theorem, an incremental J-integral for viscoplastic solids in the presence of inertia forces. Numerical demonstrations are provided through a two-dimensional plane strain numerical simulation of a compact tension specimen of annealed mild steel under dynamic loading.

Symmetries and integrability of a fourth-order Euler-Bernoulli beam equation

NASA Astrophysics Data System (ADS)

Bokhari, Ashfaque H.; Mahomed, F. M.; Zaman, F. D.

2010-05-01

The complete symmetry group classification of the fourth-order Euler-Bernoulli ordinary differential equation, where the elastic modulus and the area moment of inertia are constants and the applied load is a function of the normal displacement, is obtained. We perform the Lie and Noether symmetry analysis of this problem. In the Lie analysis, the principal Lie algebra which is one dimensional extends in four cases, viz. the linear, exponential, general power law, and a negative fractional power law. It is further shown that two cases arise in the Noether classification with respect to the standard Lagrangian. That is, the linear case for which the Noether algebra dimension is one less than the Lie algebra dimension as well as the negative fractional power law. In the latter case the Noether algebra is three dimensional and is isomorphic to the Lie algebra which is sl(2,R). This exceptional case, although admitting the nonsolvable algebra sl(2,R), remarkably allows for a two-parameter family of exact solutions via the Noether integrals. The Lie reduction gives a second-order ordinary differential equation which has nonlocal symmetry.

The effective theory of shift-symmetric cosmologies

NASA Astrophysics Data System (ADS)

Finelli, Bernardo; Goon, Garrett; Pajer, Enrico; Santoni, Luca

2018-05-01

A shift symmetry is a ubiquitous ingredient in inflationary models, both in effective constructions and in UV-finite embeddings such as string theory. It has also been proposed to play a key role in certain Dark Energy and Dark Matter models. Despite the crucial role it plays in cosmology, the observable, model independent consequences of a shift symmetry are yet unknown. Here, assuming an exact shift symmetry, we derive these consequences for single-clock cosmologies within the framework of the Effective Field Theory of Inflation. We find an infinite set of relations among the otherwise arbitrary effective coefficients, which relate non-Gaussianity to their time dependence. For example, to leading order in derivatives, these relations reduce the infinitely many free functions in the theory to just a single one. Our Effective Theory of shift-symmetric cosmologies describes, among other systems, perfect and imperfect superfluids coupled to gravity and driven superfluids in the decoupling limit. Our results are the first step to determine observationally whether a shift symmetry is at play in the laws of nature and whether it is broken by quantum gravity effects.

Universality of modular symmetries in two-dimensional magnetotransport

NASA Astrophysics Data System (ADS)

Olsen, K. S.; Limseth, H. S.; Lütken, C. A.

2018-01-01

We analyze experimental quantum Hall data from a wide range of different materials, including semiconducting heterojunctions, thin films, surface layers, graphene, mercury telluride, bismuth antimonide, and black phosphorus. The fact that these materials have little in common, except that charge transport is effectively two-dimensional, shows how robust and universal the quantum Hall phenomenon is. The scaling and fixed point data we analyzed appear to show that magnetotransport in two dimensions is governed by a small number of universality classes that are classified by modular symmetries, which are infinite discrete symmetries not previously seen in nature. The Hall plateaux are (infrared) stable fixed points of the scaling-flow, and quantum critical points (where the wave function is delocalized) are unstable fixed points of scaling. Modular symmetries are so rigid that they in some cases fix the global geometry of the scaling flow, and therefore predict the exact location of quantum critical points, as well as the shape of flow lines anywhere in the phase diagram. We show that most available experimental quantum Hall scaling data are in good agreement with these predictions.

Finding higher symmetries of differential equations using the MAPLE package DESOLVII

NASA Astrophysics Data System (ADS)

Vu, K. T.; Jefferson, G. F.; Carminati, J.

2012-04-01

We present and describe, with illustrative examples, the MAPLE computer algebra package DESOLVII, which is a major upgrade of DESOLV. DESOLVII now includes new routines allowing the determination of higher symmetries (contact and Lie-Bäcklund) for systems of both ordinary and partial differential equations. Catalogue identifier: ADYZ_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYZ_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 10 858 No. of bytes in distributed program, including test data, etc.: 112 515 Distribution format: tar.gz Programming language: MAPLE internal language Computer: PCs and workstations Operating system: Linux, Windows XP and Windows 7 RAM: Depends on the type of problem and the complexity of the system (small ≈ MB, large ≈ GB) Classification: 4.3, 5 Catalogue identifier of previous version: ADYZ_v1_0 Journal reference of previous version: Comput. Phys. Comm. 176 (2007) 682 Does the new version supersede the previous version?: Yes Nature of problem: There are a number of approaches one may use to find solutions to systems of differential equations. These include numerical, perturbative, and algebraic methods. Unfortunately, approximate or numerical solution methods may be inappropriate in many cases or even impossible due to the nature of the system and hence exact methods are important. In their own right, exact solutions are valuable not only as a yardstick for approximate/numerical solutions but also as a means of elucidating the physical meaning of fundamental quantities in systems. One particular method of finding special exact solutions is afforded by the work of Sophus Lie and the use of continuous transformation groups. The power of Lie's group theoretic method lies in its ability to unify a number of ad hoc integration methods through the use of symmetries, that is, continuous groups of transformations which leave the differential system “unchanged”. These symmetry groups may then be used to find special solutions. Solutions found in this manner are called similarity or invariant solutions. The method of finding symmetry transformations initially requires the generation of a large overdetermined system of linear, homogeneous, coupled PDEs. The integration of this system is usually reasonably straightforward requiring the (often elementary) integration of equations by splitting the system according to dependency on different orders and degrees of the dependent variable/s. Unfortunately, in the case of contact and Lie-Bäcklund symmetries, the integration of the determining system becomes increasingly more difficult as the order of the symmetry is increased. This is because the symmetry generating functions become dependent on higher orders of the derivatives of the dependent variables and this diminishes the overall resulting “separable” differential conditions derived from the main determining system. Furthermore, typical determining systems consist of tens to hundreds of equations and this, combined with standard mechanical solution methods, makes the process well suited to automation using computer algebra systems. The new MAPLE package DESOLVII, which is a major upgrade of DESOLV, now includes routines allowing the determination of higher symmetries (contact and Lie-Bäcklund) for systems of both ordinary and partial differential equations. In addition, significant improvements have been implemented to the algorithm for PDE solution. Finally, we have made some improvements in the overall automated process so as to improve user friendliness by reducing user intervention where possible. Solution method: See “Nature of problem” above. Reasons for new version: New and improved functionality. New functionality - can now compute generalised symmetries. Much improved efficiency (speed and memory use) of existing routines. Restrictions: Sufficient memory may be required for complex systems. Running time: Depends on the type of problem and the complexity of the system (small ≈ seconds, large ≈ hours).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yamaguchi, Kizashi; Nishihara, Satomichi; Saito, Toru

First principle calculations of effective exchange integrals (J) in the Heisenberg model for diradical species were performed by both symmetry-adapted (SA) multi-reference (MR) and broken-symmetry (BS) single reference (SR) methods. Mukherjee-type (Mk) state specific (SS) MR coupled-cluster (CC) calculations by the use of natural orbital (NO) references of ROHF, UHF, UDFT and CASSCF solutions were carried out to elucidate J values for di- and poly-radical species. Spin-unrestricted Hartree Fock (UHF) based coupled-cluster (CC) computations were also performed to these species. Comparison between UHF-NO(UNO)-MkMRCC and BS UHF-CC computational results indicated that spin-contamination of UHF-CC solutions still remains at the SD level.more » In order to eliminate the spin contamination, approximate spin-projection (AP) scheme was applied for UCC, and the AP procedure indeed corrected the error to yield good agreement with MkMRCC in energy. The CC double with spin-unrestricted Brueckner's orbital (UBD) was furthermore employed for these species, showing that spin-contamination involved in UHF solutions is largely suppressed, and therefore AP scheme for UBCCD removed easily the rest of spin-contamination. We also performed spin-unrestricted pure- and hybrid-density functional theory (UDFT) calculations of diradical and polyradical species. Three different computational schemes for total spin angular momentums were examined for the AP correction of the hybrid (H) UDFT. HUDFT calculations followed by AP, HUDFT(AP), yielded the S-T gaps that were qualitatively in good agreement with those of MkMRCCSD, UHF-CC(AP) and UB-CC(AP). Thus a systematic comparison among MkMRCCSD, UCC(AP) UBD(AP) and UDFT(AP) was performed concerning with the first principle calculations of J values in di- and poly-radical species. It was found that BS (AP) methods reproduce MkMRCCSD results, indicating their applicability to large exchange coupled systems.« less

MkMRCC, APUCC and APUBD approaches to 1,n-didehydropolyene diradicals: the nature of through-bond exchange interactions

NASA Astrophysics Data System (ADS)

Nishihara, Satomichi; Saito, Toru; Yamanaka, Shusuke; Kitagawa, Yasutaka; Kawakami, Takashi; Okumura, Mitsutaka; Yamaguchi, Kizashi

2010-10-01

Mukherjee-type (Mk) state specific (SS) multi-reference (MR) coupled-cluster (CC) calculations of 1,n-didehydropolyene diradicals were carried out to elucidate singlet-triplet energy gaps via through-bond coupling between terminal radicals. Spin-unrestricted Hartree-Fock (UHF) based coupled-cluster (CC) computations of these diradicals were also performed. Comparison between symmetry-adapted MkMRCC and broken-symmetry (BS) UHF-CC computational results indicated that spin-contamination error of UHF-CC solutions was left at the SD level, although it had been thought that this error was negligible for the CC scheme in general. In order to eliminate the spin contamination error, approximate spin-projection (AP) scheme was applied for UCC, and the AP procedure indeed eliminated the error to yield good agreement with MRCC in energy. The CCD with spin-unrestricted Brueckner's orbital (UB) was also employed for these polyene diradicals, showing that large spin-contamination errors at UHF solutions are dramatically improved, and therefore AP scheme for UBD removed easily the rest of spin-contaminations. Pure- and hybrid-density functional theory (DFT) calculations of the species were also performed. Three different computational schemes for total spin angular momentums were examined for the AP correction of the hybrid DFT. The AP DFT calculations yielded the singlet-triplet energy gaps that were in good agreement with those of MRCC, AP UHF-CC and AP UB-CC. Chemical indices such as the diradical character were calculated with all these methods. Implications of the present computational results are discussed in relation to previous RMRCC calculations of diradical species and BS calculations of large exchange coupled systems.

The comparison of transfemoral amputees using mechanical and microprocessor- controlled prosthetic knee under different walking speeds: A randomized cross-over trial.

PubMed

Cao, Wujing; Yu, Hongliu; Zhao, Weiliang; Meng, Qiaoling; Chen, Wenming

2018-04-20

The microprocessor-controlled prosthetic knees have been introduced to transfemoral amputees due to advances in biomedical engineering. A body of scientific literature has shown that the microprocessor-controlled prosthetic knees improve the gait and functional abilities of persons with transfemoral amputation. The aim of this study was to propose a new microprocessor-controlled prosthetic knee (MPK) and compare it with non-microprocessor-controlled prosthetic knees (NMPKs) under different walking speeds. The microprocessor-controlled prosthetic knee (i-KNEE) with hydraulic damper was developed. The comfortable self-selected walking speeds of 12 subjects with i-KNEE and NMPK were obtained. The maximum swing flexion knee angle and gait symmetry were compared in i-KNEE and NMPK condition. The comfortable self-selected walking speeds of some subjects were higher with i-KNEE while some were not. There was no significant difference in comfortable self-selected walking speed between the i-KNEE and the NMPK condition (P= 0.138). The peak prosthetic knee flexion during swing in the i-KNEE condition was between sixty and seventy degree under any walking speed. In the NMPK condition, the maximum swing flexion knee angle changed significantly. And it increased with walking speed. There is no significant difference in knee kinematic symmetry when the subjects wear the i-KNEE or NMPK. The results of this study indicated that the new microprocessor-controlled prosthetic knee was suitable for transfemoral amputees. The maximum swing flexion knee angle under different walking speeds showed different properties in the NMPK and i-KNEE condition. The i-KNEE was more adaptive to speed changes. There was little difference of comfortable self-selected walking speed between i-KNEE and NMPK condition.

Functional Implications of Ubiquitous Semicircular Canal Non-Orthogonality in Mammals

PubMed Central

Berlin, Jeri C.; Kirk, E. Christopher; Rowe, Timothy B.

2013-01-01

The ‘canonical model’ of semicircular canal orientation in mammals assumes that 1) the three ipsilateral canals of an inner ear exist in orthogonal planes (i.e., orthogonality), 2) corresponding left and right canal pairs have equivalent angles (i.e., angle symmetry), and 3) contralateral synergistic canals occupy parallel planes (i.e., coplanarity). However, descriptions of vestibular anatomy that quantify semicircular canal orientation in single species often diverge substantially from this model. Data for primates further suggest that semicircular canal orthogonality varies predictably with the angular head velocities encountered in locomotion. These observations raise the possibility that orthogonality, symmetry, and coplanarity are misleading descriptors of semicircular canal orientation in mammals, and that deviations from these norms could have significant functional consequences. Here we critically assess the canonical model of semicircular canal orientation using high-resolution X-ray computed tomography scans of 39 mammal species. We find that substantial deviations from orthogonality, angle symmetry, and coplanarity are the rule for the mammals in our comparative sample. Furthermore, the degree to which the semicircular canals of a given species deviate from orthogonality is negatively correlated with estimated vestibular sensitivity. We conclude that the available comparative morphometric data do not support the canonical model and that its overemphasis as a heuristic generalization obscures a large amount of functionally relevant variation in semicircular canal orientation between species. PMID:24260256

Astrophysical reaction rates from a symmetry-informed first-principles perspective

NASA Astrophysics Data System (ADS)

Dreyfuss, Alison; Launey, Kristina; Baker, Robert; Draayer, Jerry; Dytrych, Tomas

2017-01-01

With a view toward a new unified formalism for studying bound and continuum states in nuclei, to understand stellar nucleosynthesis from a fully ab initio perspective, we studied the nature of surface α-clustering in 20Ne by considering the overlap of symplectic states with cluster-like states. We compute the spectroscopic amplitudes and factors, α-decay width, and absolute resonance strength - characterizing major contributions to the astrophysical reaction rate through a low-lying 1- resonant state in 20Ne. As a next step, we consider a fully microscopic treatment for the n+4 He system, based on the successful first-principles No-Core Shell Model/Resonating Group Method (NCSM/RGM) for light nuclei, but with the capability to reach intermediate-mass nuclei. The new model takes advantage of the symmetry-based concept central to the Symmetry-Adapted No-Core Shell Model (SA-NCSM) to reduce computational complexity in physically-informed and methodical way, with sights toward first-principles calculations of rates for important astrophysical reactions, such as the 23 Al(p , γ) 24 Si reaction, believed to have a strong influence on X-ray burst light curves. Supported by the U.S. NSF (OCI-0904874, ACI -1516338) and the U.S. DOE (DE-SC0005248), and benefitted from computing resources provided by Blue Waters and the LSU Center for Computation & Technology.

Discrete symmetries and the propagator approach to coupled fermions in Quantum Field Theory. Generalities: The case of a single fermion-antifermion pair

NASA Astrophysics Data System (ADS)

Duret, Q.; Machet, B.

2010-10-01

Starting from Wigner's symmetry representation theorem, we give a general account of discrete symmetries (parity P, charge conjugation C, time-reversal T), focusing on fermions in Quantum Field Theory. We provide the rules of transformation of Weyl spinors, both at the classical level (grassmanian wave functions) and quantum level (operators). Making use of Wightman's definition of invariance, we outline ambiguities linked to the notion of classical fermionic Lagrangian. We then present the general constraints cast by these transformations and their products on the propagator of the simplest among coupled fermionic system, the one made with one fermion and its antifermion. Last, we put in correspondence the propagation of C eigenstates (Majorana fermions) and the criteria cast on their propagator by C and CP invariance.

Global symmetries and renormalizability of Lee-Wick theories

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chivukula, R. Sekhar; Farzinnia, Arsham; Foadi, Roshan

2010-08-01

In this paper we discuss the global symmetries and the renormalizability of Lee-Wick (LW) scalar QED. In particular, in the ''auxiliary-field'' formalism we identify softly broken SO(1,1) global symmetries of the theory. We introduce SO(1,1) invariant gauge-fixing conditions that allow us to show in the auxiliary-field formalism directly that the number of superficially divergent amplitudes in a LW Abelian gauge theory is finite. To illustrate the renormalizability of the theory, we explicitly carry out the one-loop renormalization program in LW scalar QED and demonstrate how the counterterms required are constrained by the joint conditions of gauge and SO(1,1) invariance. Wemore » also compute the one-loop beta functions in LW scalar QED and contrast them with those of ordinary scalar QED.« less

Symmetry control in subscale near-vacuum hohlraums

DOE PAGES

Turnbull, D.; Berzak Hopkins, L. F.; Le Pape, S.; ...

2016-05-18

Controlling the symmetry of indirect-drive inertial confinement fusion implosions remains a key challenge. Increasing the ratio of the hohlraum diameter to the capsule diameter (case-to-capsule ratio, or CCR) facilitates symmetry tuning. By varying the balance of energy between the inner and outer cones as well as the incident laser pulse length, we demonstrate the ability to tune from oblate, through round, to prolate at a CCR of 3.2 in near-vacuum hohlraums at the National Ignition Facility, developing empirical playbooks along the way for cone fraction sensitivity of various laser pulse epochs. Radiation-hydrodynamic simulations with enhanced inner beam propagation reproduce mostmore » experimental observables, including hot spot shape, for a majority of implosions. In conclusion, specular reflections are used to diagnose the limits of inner beam propagation as a function of pulse length.« less

Excitonic condensation with different pairing symmetries in double quantum wells

NASA Astrophysics Data System (ADS)

Jamell, Christopher

2009-03-01

Double quantum wells with one containing electrons and the other containing holes as carriers are a promising candidate for condensation of dipolar excitons with lifetime much larger than lifetime of excitons in bulk semiconductors. When the inter-well distance is comparable to the interparticle distance within a single well, d <=rsaB, inter-well coherence is expected to lead to an excitonic condensation. We explore the ground state of a balanced system as a function of inter-well distance d and the carrier density n2D. We present Hartree-Fock mean-field results for the quasiparticle and order parameter dispersion with different pairing symmetries. We obtain the quasiparticle density of states in each case. These results lay the ground work for mean-field study of excitonic condensate states with spontaneously broken translational symmetry.

Gauge transformation and symmetries of the commutative multicomponent BKP hierarchy

NASA Astrophysics Data System (ADS)

Li, Chuanzhong

2016-01-01

In this paper, we defined a new multi-component B type Kadomtsev-Petviashvili (BKP) hierarchy that takes values in a commutative subalgebra of {gl}(N,{{C}}). After this, we give the gauge transformation of this commutative multicomponent BKP (CMBKP) hierarchy. Meanwhile, we construct a new constrained CMBKP hierarchy that contains some new integrable systems, including coupled KdV equations under a certain reduction. After this, the quantum torus symmetry and quantum torus constraint on the tau function of the commutative multi-component BKP hierarchy will be constructed.

Crossing symmetry in alpha space

NASA Astrophysics Data System (ADS)

Hogervorst, Matthijs; van Rees, Balt C.

2017-11-01

We initiate the study of the conformal bootstrap using Sturm-Liouville theory, specializing to four-point functions in one-dimensional CFTs. We do so by decomposing conformal correlators using a basis of eigenfunctions of the Casimir which are labeled by a complex number α. This leads to a systematic method for computing conformal block decompositions. Analyzing bootstrap equations in alpha space turns crossing symmetry into an eigenvalue problem for an integral operator K. The operator K is closely related to the Wilson transform, and some of its eigenfunctions can be found in closed form.

First-Order Interfacial Transformations with a Critical Point: Breaking the Symmetry at a Symmetric Tilt Grain Boundary

NASA Astrophysics Data System (ADS)

Yang, Shengfeng; Zhou, Naixie; Zheng, Hui; Ong, Shyue Ping; Luo, Jian

2018-02-01

First-order interfacial phaselike transformations that break the mirror symmetry of the symmetric ∑5 (210 ) tilt grain boundary (GB) are discovered by combining a modified genetic algorithm with hybrid Monte Carlo and molecular dynamics simulations. Density functional theory calculations confirm this prediction. This first-order coupled structural and adsorption transformation, which produces two variants of asymmetric bilayers, vanishes at an interfacial critical point. A GB complexion (phase) diagram is constructed via semigrand canonical ensemble atomistic simulations for the first time.

Holography in Lovelock Chern-Simons AdS gravity

NASA Astrophysics Data System (ADS)

Cvetković, Branislav; Miskovic, Olivera; Simić, Dejan

2017-08-01

We analyze holographic field theory dual to Lovelock Chern-Simons anti-de Sitter (AdS) gravity in higher dimensions using first order formalism. We first find asymptotic symmetries in the AdS sector showing that they consist of local translations, local Lorentz rotations, dilatations and non-Abelian gauge transformations. Then, we compute 1-point functions of energy-momentum and spin currents in a dual conformal field theory and write Ward identities. We find that the holographic theory possesses Weyl anomaly and also breaks non-Abelian gauge symmetry at the quantum level.

Negative birefringent polyimide films

NASA Technical Reports Server (NTRS)

Harris, Frank W. (Inventor); Cheng, Stephen Z. D. (Inventor)

1994-01-01

A negative birefringent film, useful in liquid crystal displays, and a method for controlling the negative birefringence of a polyimide film is disclosed which allows the matching of an application to a targeted amount of birefringence by controlling the degree of in-plane orientation of the polyimide by the selection of functional groups within both the diamine and dianhydride segments of the polyimide which affect the polyimide backbone chain rigidity, linearity, and symmetry. The higher the rigidity, linearity and symmetry of the polyimide backbone, the larger the value of the negative birefringence of the polyimide film.

First-order symmetry-adapted perturbation theory for multiplet splittings.

PubMed

Patkowski, Konrad; Żuchowski, Piotr S; Smith, Daniel G A

2018-04-28

We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The previously available SAPT formalisms, except for some system-specific studies for few-electron complexes, were restricted to the high-spin state of the interacting system. Thus, the new approach provides, for the first time, a SAPT-based estimate of the splittings between different spin states of the complex. We have derived and implemented the lowest-order SAPT term responsible for these splittings, that is, the first-order exchange energy. We show that within the so-called S 2 approximation commonly used in SAPT (neglecting effects that vanish as fourth or higher powers of intermolecular overlap integrals), the first-order exchange energies for all multiplets are linear combinations of two matrix elements: a diagonal exchange term that determines the spin-averaged effect and a spin-flip term responsible for the splittings between the states. The numerical factors in this linear combination are determined solely by the Clebsch-Gordan coefficients: accordingly, the S 2 approximation implies a Heisenberg Hamiltonian picture with a single coupling strength parameter determining all the splittings. The new approach is cast into both molecular-orbital and atomic-orbital expressions: the latter enable an efficient density-fitted implementation. We test the newly developed formalism on several open-shell complexes ranging from diatomic systems (Li⋯H, Mn⋯Mn, …) to the phenalenyl dimer.

First-order symmetry-adapted perturbation theory for multiplet splittings

NASA Astrophysics Data System (ADS)

Patkowski, Konrad; Żuchowski, Piotr S.; Smith, Daniel G. A.

2018-04-01

We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The previously available SAPT formalisms, except for some system-specific studies for few-electron complexes, were restricted to the high-spin state of the interacting system. Thus, the new approach provides, for the first time, a SAPT-based estimate of the splittings between different spin states of the complex. We have derived and implemented the lowest-order SAPT term responsible for these splittings, that is, the first-order exchange energy. We show that within the so-called S2 approximation commonly used in SAPT (neglecting effects that vanish as fourth or higher powers of intermolecular overlap integrals), the first-order exchange energies for all multiplets are linear combinations of two matrix elements: a diagonal exchange term that determines the spin-averaged effect and a spin-flip term responsible for the splittings between the states. The numerical factors in this linear combination are determined solely by the Clebsch-Gordan coefficients: accordingly, the S2 approximation implies a Heisenberg Hamiltonian picture with a single coupling strength parameter determining all the splittings. The new approach is cast into both molecular-orbital and atomic-orbital expressions: the latter enable an efficient density-fitted implementation. We test the newly developed formalism on several open-shell complexes ranging from diatomic systems (Li⋯H, Mn⋯Mn, …) to the phenalenyl dimer.

Rigorous symmetry adaptation of multiorbital rotationally invariant slave-boson theory with application to Hund's rules physics

NASA Astrophysics Data System (ADS)

Piefke, Christoph; Lechermann, Frank

2018-03-01

The theory of correlated electron systems on a lattice proves notoriously complicated because of the exponential growth of Hilbert space. Mean-field approaches provide valuable insight when the self-energy has a dominant local structure. Additionally, the extraction of effective low-energy theories from the generalized many-body representation is highly desirable. In this respect, the rotational-invariant slave-boson (RISB) approach in its mean-field formulation enables versatile access to correlated lattice problems. However, in its original form, due to numerical complexity, the RISB approach is limited to about three correlated orbitals per lattice site. We thus present a thorough symmetry-adapted advancement of RISB theory, suited to efficiently deal with multiorbital Hubbard Hamiltonians for complete atomic-shell manifolds. It is utilized to study the intriguing problem of Hund's physics for three- and especially five-orbital manifolds on the correlated lattice, including crystal-field terms as well as spin-orbit interaction. The well-known Janus-face phenomenology, i.e., strengthening of correlations at smaller-to-intermediate Hubbard U accompanied by a shift of the Mott transition to a larger U value, has a stronger signature and more involved multiplet resolution for five-orbital problems. Spin-orbit interaction effectively reduces the critical local interaction strength and weakens the Janus-face behavior. Application to the realistic challenge of Fe chalcogenides underlines the subtle interplay of the orbital degrees of freedom in these materials.

Trunk coordination in healthy and chronic nonspecific low back pain subjects during repetitive flexion-extension tasks: Effects of movement asymmetry, velocity and load.

PubMed

Mokhtarinia, Hamid Reza; Sanjari, Mohammad Ali; Chehrehrazi, Mahshid; Kahrizi, Sedigheh; Parnianpour, Mohamad

2016-02-01

Multiple joint interactions are critical to produce stable coordinated movements and can be influenced by low back pain and task conditions. Inter-segmental coordination pattern and variability were assessed in subjects with and without chronic nonspecific low back pain (CNSLBP). Kinematic data were collected from 22 CNSLBP and 22 healthy volunteers during repeated trunk flexion-extension in various conditions of symmetry, velocity, and loading; each at two levels. Sagittal plane angular data were time normalized and used to calculate continuous relative phase for each data point. Mean absolute relative phase (MARP) and deviation phase (DP) were derived to quantify lumbar-pelvis and pelvis-thigh coordination patterns and variability. Statistical analysis revealed more in-phase coordination pattern in CNSLBP (p=0.005). There was less adaptation in the DP for the CNSLBP group, as shown by interactions of Group by Load (p=.008) and Group by Symmetry by Velocity (p=.03) for the DP of pelvis-thigh and lumbar-pelvis couplings, respectively. Asymmetric (p<0.001) and loaded (p=0.04) conditions caused less in-phase coordination. Coordination variability was higher during asymmetric and low velocity conditions (p<0.001). In conclusion, coordination pattern and variability could be influenced by trunk flexion-extension conditions. CNSLBP subjects demonstrated less adaptability of movement pattern to the demands of the flexion-extension task. Copyright © 2015 Elsevier B.V. All rights reserved.

Highly symmetric D-brane-anti-D-brane effective actions

NASA Astrophysics Data System (ADS)

Hatefi, Ehsan

2017-09-01

The entire S-matrix elements of four, five and six point functions of D-brane-anti D-brane system are explored. To deal with symmetries of string amplitudes as well as their all order α ' corrections we first address a four point function of one closed string Ramond-Ramond (RR) and two real tachyons on the world volume of brane-anti brane system. We then focus on symmetries of string theory as well as universal tachyon expansion to achieve both string and effective field theory of an RR and three tachyons where the complete algebraic analysis for the whole S-matrix < {V}_{C^{-1}}{V}_{T^{-1}}{V}_{T^0}{V}_{T^0}> was also revealed. Lastly, we employ all the conformal field theory techniques to < {V}_{C^{-1}}{V}_{T^{-1}}{V}_{T^0}{V}_{T^0}{V}_{T^0}> , working out with symmetries of theory and find out the expansion for the amplitude to be able to precisely discover all order singularity structures of D-brane-anti-D-brane effective actions of string theory. Various remarks about the so called generalized Veneziano amplitude and new string couplings are elaborated as well.

Breaking of axial symmetry in excited heavy nuclei as identified in giant dipole resonance data

DOE PAGES

Grosse, E.; Junghans, A. R.; Massarczyk, R.

2017-11-28

Here, a recent theoretical prediction of a breaking of axial symmetry in quasi all heavy nuclei is confronted to a new critical analysis of photon strength functions of nuclei in the valley of stability. For the photon strength in the isovector giant dipole resonance (IVGDR) regime a parameterization of GDR shapes by the sum of three Lorentzians (TLO) is extrapolated to energies below and above the IVGDR. The impact of non-GDR modes adding to the low energy slope of photon strength is discussed including recent data on photon scattering and other radiative processes. These are shown to be concentrated inmore » energy regions where various model calculations predict intermediate collective strength; thus they are obviously separate from the IVGDR tail. The triple Lorentzian (TLO) ansatz for giant dipole resonances is normalized in accordance to the dipole sum rule. The nuclear droplet model with surface dissipation accounts well for positions and widths without local, nuclide specific, parameters. Very few and only global parameters are needed when a breaking of axial symmetry already in the valley of stability is admitted and hence a reliable prediction for electric dipole strength functions also outside of it is expected.« less