Reference 42 is corrected to: 42. T.G. Mackay, A. Lakhtakia, SPIE Rev. 1, 018003 (2010)

Abstract Recent emerging interest in experiments of single-polymer dynamics urge computational physicists to revive their understandings, particularly in the nonequilibrium context. Here we briefly discuss the currently evolving approaches of investigating the evolution dynamics of homopolymer collapse using computer simulations. Primary focus of these approaches is to understand various dynamical

Abstract Josephson junction (JJ) with topologically nontrivial barrier is analytically and numerically analyzed in this paper. This system has four, two, or no equilibrium points depending on the external direct current (DC) source and the fractional parameter. The existence of pitchfork bifurcation is established during the stability analysis of the equilibrium points. The inclusion of fractional

Abstract Magnetic field induced multiple non-Dirac nodal-lines are found to emerge in the triplet dispersion bands of a frustrated spin-1/2 antiferromagnetic model on the CaVO lattice. Plaquette and bond operator formalisms have been employed to obtain the triplet plaquette and bond excitations for two different parameter regimes in the presence of nearest and next-nearest-neighbor Heisenberg interactions

Abstract The analysis of a birhythmic modified van der Pol type oscillator driven by periodic excitation and Lévy noise shows the possible occurrence of coherence resonance and stochastic resonance. The frequency of the harmonic excitation in the neighborhood of one of the limit cycles influences the coherence of the dynamics on the time scale of the oscillations. The autocorrelation function, the

Abstract Isotopic effects are relevant to understand several properties of solids, and have been thoroughly analyzed along the years. These effects may depend on the dimensionality of the considered solid. Here we assess their magnitude for structural properties of graphene, a paradigmatic two-dimensional material. We use path-integral molecular dynamics simulations, a well-suited technique to quantify

Abstract The distribution of sodium and diffusion mechanism in sodium-silicate melt with various compositions are investigated via molecular dynamics simulation. The microstructure and dynamical characteristic have been studied with the help of Voronoi polyhedron, simplex and Si-O subnet, oxygen-cluster. The simulation results reveal that Na atoms tend to be in the O polyhedrons and not in Si ones

Abstract Following the recent research enthusiasm on the effect of geometry on near-field heat transfer (NFHT) enhancement, we present an analysis based on simplified yet highly efficient graphene and nanotube models. Two geometries are considered: that of two parallel infinite “graphene” surfaces and that of a one-dimensional infinite “nanotube” line in parallel with an infinite surface. Due to its

Abstract We present theoretical studies to explore interchain polaron pair (PP) formation in conjugated polymers. Based on the Pariser-Parr-Pople (PPP) Hamiltonian combined with the configuration interaction singles (CIS), we perform excited-state geometry optimization on a poly-p-phenylenevinylene (PPV) dimer, and identify interchain PPs in this system by analyzing the real-space distributions of

Abstract Biological and cultural inspired optimization algorithms are nowadays part of the basic toolkit of a great many research domains. By mimicking processes in nature and animal societies, these general-purpose search algorithms promise to deliver optimal or near-optimal solutions using hardly any information on the optimization problems they are set to tackle. Here we study the performances of

Abstract We discuss collisionless kinetic equations describing the non-equilibrium dynamics of magnons in a ferromagnet exposed to an oscillating microwave field. Previously, this problem has been treated within the so-called “S-theory” where the collision integral in the kinetic equation for the magnon distribution is either neglected or taken into account phenomenologically via an effective relaxation

Abstract Entanglement entropy is a powerful tool to detect continuous, discontinuous and even topological phase transitions in quantum as well as classical systems. In this work, von Neumann and Renyi entanglement entropies are studied numerically for classical lattice models in a square geometry. A cut is made from the center of the square to the midpoint of one of its edges, say the right edge. The

Abstract In this article, the authors develop a Stock Price Network Autoregressive Model (SPNAR) to probe the behavior of the log-return based network of the Chinese stock market. We consider 105 companies of Shanghai and Shenzhen stock market, CSI300, during the steep sell-off in 2015–2016. This model is based on three effects of previous time effect, market effect, and independent noise effect. The

Abstract We study the real-time dynamics of a periodic XY system exposed to a composite field comprised of a constant homogeneous magnetic and a quantized circularly polarized electromagnetic fields. The interaction between the quantized mode and spin-magnetic moments is modeled by the Dicke Hamiltonian. The rotating wave approximation is applied and the conditions for its validity are discussed. It

Abstract Utilizing first-principles calculations, we have investigated the structural, electronic, and optic properties of a series of two-dimensional (2D) stable direct band-gap semiconductors, which are M2XY (M = Ga, In; X,Y = S, Se, Te) in group-III-V with the Janus single layer structures. Meanwhile, the MX (M = Ga, In; X = S, Se, Te) of binary single layer structures, which are parent materials

Abstract A general framework for the generation of long wavelength patterns in multi-cellular (discrete) systems is proposed, which extends beyond conventional reaction-diffusion (continuum) paradigms. The standard partial differential equations of reaction-diffusion framework can be considered as a mean-field like ansatz which corresponds, in the biological setting, to sending to zero the size (or

Abstract We study the effect of nonuniform delay coupling due to degree inhomogeneity in a system of identical Kuramoto oscillators on a bipartite network with the star topology. The hub and peripheral oscillators have synchronized solutions with phase shift between them. Transcendental equations are obtained for the collective frequencies and phase shifts, and linear stability conditions are derived

Abstract We study theoretically the onset of nonuniform superconductivity in a one-dimensional single wire in presence of Zeeman (or exchange field) and spin-orbit coupling. Using the Green’s function formalism, we show that the spin-orbit coupling stabilizes modulated superconductivity in a broad range of temperatures and Zeeman fields. We investigate the anisotropy of the temperature-Zeeman field

The fourth author’s name, Shorin Amirian, in the published article was wrong. It has been corrected to Shirin Amirian.

Abstract Free-moving polarons are investigated in the framework of new one-electron model of conjugated polymers. It is shown that on a dimerized lattice there exist free (in the absence of an external force like an electric field) stationary polarons, both subsonic and supersonic. Subsonic free polarons are observed in the velocity range from 0 to the speed of sound. Supersonic free polarons are observed

Abstract The present study investigates amplitude death in an oscillator network with asymmetric connection delays and a tree graph topology. A frequency domain analysis reveals that the local steady-state stability is dominated by the sum of the connection delays between connected oscillators. Based on this observation, we show that the local steady-state stability can be reduced to that with symmetric

Abstract In this study, the influences of boron (B) atom doping for various sites of Stone-Wales (SW) defects on the thermal conductivity (TC) and mechanical properties of armchair graphene nanoribbon (AGNR) are systematically examined at room temperature using molecular dynamics (MD) simulations. Firstly, the effects of SW defect and B doping with different concentrations on the TC and mechanical

Abstract Intriguing issues in one-dimensional non-reciprocal topological systems include the breakdown of usual bulk-edge correspondence and the occurrence of half-integer topological invariants. In order to understand these unusual topological properties, we investigate the topological phase diagrams and the zero-mode edge states of a generalized non-reciprocal Su-Schrieffer-Heeger model with a general

Abstract We have theoretically investigated the electromagnetic properties for one-dimensional (1D) photonic crystals with magnetic and artificial chiral inclusions in the quasi-static limit, that is when the size of the unit cell of the crystal is small with respect to the wavelength of the operating wave. We suggest a homogenization theory to determine the effective tensors of the optical response

Abstract The effect of discrete breathers (DBs) on macroscopic properties of the Fermi-Pasta-Ulam chain with symmetric and asymmetric potentials is investigated. The total to kinetic energy ratio (related to specific heat), stress (related to thermal expansion), and Young’s modulus are monitored during the development of modulational instability of the zone boundary mode. The instability results in

Abstract Parkinson has remained as one of the most difficult diseases to diagnose, as there are no biomarkers to be measured, and this requires one patient to do neurological and physical examinations. As Parkinson is a progressive disease, accurate detection of its symptoms is a crucial factor for therapeutic reasons. In this study, we perform Multifractal Detrended Fluctuation Analysis (MFDFA) on

Abstract In this paper, we investigated the structural stability, mechanical, vibrational, electronic, and optical properties; and the exciton binding energy of the quasi 1D transition metal trichalcogenide NbS3 under pressure. The structural properties are in good agreement with previous computational and experimental studies. Calculated elastic constants satisfy the Born stability criteria and suggest

Abstract We revisit the classical problem of electromagnetic wave refraction from a lossless dielectric to a lossy conductor, where both media are considered to be non-magnetic, linear, isotropic and homogeneous. We derive the Fresnel coefficients of the system and the Poynting vectors at the interface, in order to compute the reflectance and transmittance of the system. We use a particular parametrisation

Abstract Based on the equation-of-motion approach, a real-space Green’s function method is proposed, which allows us to fully consider the disorder effect in Hubbard model. Meanwhile, we improved the decoupling scheme to obtain the quasi particle resonance peak on the Fermi energy, consistent with the DMFT method with Quantum Monte Carlo solver. After introducing the Anderson disorder into the system

Abstract We studied numerically the distribution of the entanglement Hamiltonian eigenvalues in two one-dimensional free fermion models and the typical three-dimensional Anderson model. We showed numerically that this distribution depends on the phase of the system: in the delocalized phase it is centered around very small values and in the localized phase, picks of the distribution goes to larger

Abstract Defects change the phonon spectrum and also the magnetic properties of bcc-Fe. Using molecular dynamics simulation, the influence of defects – vacancies, dislocations, and grain boundaries – on the phonon spectra and magnetic properties of bcc-Fe is determined. It is found that the main influence of defects consists in a decrease of the amplitude of the longitudinal peak, PL, at around 37

Abstract The Debye model has been developed to investigate the pressure effects on melting point, Debye frequency and Debye temperature of iron metal. The analytical expressions of these thermodynamic quantities have been derived as functions of crystal volume compressibility. The pressure dependence of them is studied based on the well-established equation-of-state which includes the contributions

Abstract By plane-wave pseudopotential techniques we simulated structural and electronic properties of novel two-dimensional (2D) materials composed of Si and Ge randomly placed at the lattice sites of a honeycomb structure: 2D-Si1−xGex, and 2D-(H@Si)1−x(Ge@H)x, the corresponding H-passivated alloy. We investigated the formation of a random network of Si and Ge in 2D-honeycomb structure and proved

Abstract In this paper, we numerically study the stochastic and the deterministic occasional uncoupling methods of effecting identical synchronized states in low dimensional, dissipative, diffusively coupled, chaotic flows that are otherwise not synchronized when continuously coupled at the same coupling strength parameter. In the process of our attempt to understand the mechanisms behind the success

Abstract We numerically examine the dynamics of a skyrmion interacting with a two-dimensional periodic substrate under dc and biharmonic ac drives. We show that the Magnus force of the skyrmion produces circular orbits that can resonate with the ac drive and the periodicity of the substrate to create quantized motion both parallel and perpendicular to the dc drive. The skyrmion Hall angle exhibits

Abstract Measuring robustness is a fundamental task for analysing the structure of complex networks. Indeed, several approaches to capture the robustness properties of a network have been proposed. In this paper we focus on spectral graph theory where robustness is measured by means of a graph invariant called Kirchhoff index, expressed in terms of eigenvalues of the Laplacian matrix associated to

Abstract The problem of exciton states in spherical semiconductor quantum dots is revisited, employing the finite element method to numerically solve the system of differential equations for the center of mass and relative motion of the interacting electron-hole pair. This process is performed within the effective mass and parabolic bands approximations. The use of a finite confinement together with

Abstract The standard Metropolis algorithm and the parallel tempering method are used to study the influence of the long-range RKKY interaction on the formation of magnetization plateaus in the 3D Ising model with magnetically coupled Shastry-Sutherland layers. It is shown that depending on the Fermi momentum kF the model exhibits the rich spectrum of magnetic solutions which is demonstrated by the

Abstract In this work, we first use the finite-differential time-domain (FDTD) to calculate the eigenenergies and eigenfunctions of a three dimensional (3D) cylindrical quantum wire. We assume that the inside of the wire is at zero potential. But, the outside of the wire has been chosen at different potentials as infinite and finite values. This is a true 3D procedure based on a direct implementation

Abstract The electronic transmission coefficient of X-crown ether-Y (X = 3Y ;Y = 4, 5, and 6) have been investigated using density functional theory and Green’s function approximation incorporated with the Hückel method. The results illustrate unexpected role of the oxygen atoms to highly enhance charge transport in the crown ether molecules by moving the destructive quantum interferences (QI) close

Abstract In this work, we explore the electrical, optical and spectroscopic properties of different Graphene Oxide (GO) samples focusing on new oxidative strategies to tune their physicochemical properties. Three types of GO samples were prepared by changing the oxidative conditions resulting in carbonyl-, epoxy- or hydroxyl-rich GO. These materials were characterized by UV-VIS absorption, Raman spectroscopy

Abstract Recent experimental results have depicted a strong modification of the magnetic map when oxygen is added to Fe/Cr multilayers. Within ab initio DFT + U code we show that the Fe/O/Cr/Fe(001) semi-infinite system is unstable whereas oxygen tends to move on top of the Fe atomic layer. Focuss is therefore made on the O/Fe/Cr/Fe(001) semi-infinite slab which displays an interlayer exchange coupling

Abstract The property of total momentum conservation is a key issue in determining the energy diffusion behavior for 1d nonlinear lattices. The super-diffusion of energy has been found for 1d momentum conserving nonlinear lattices with the only exception of 1d coupled rotator model. However, for all the other 1d momentum non-conserving nonlinear lattices studied so far, the energy diffusion is normal

Abstract We study the asymptotic decay of the Friedel density oscillations induced by an open boundary in a one-dimensional chain of lattice fermions with a short-range two-particle interaction. From Tomonaga-Luttinger liquid theory it is known that the decay follows a power law, with an interaction dependent exponent, which, for repulsive interactions, is larger than the noninteracting value − 1.

Abstract In the one-dimensional Bose-Hubbard model with on-site and nearest-neighbor interactions, a gapped phase characterized by an exotic non-local order parameter emerges, the Haldane insulator. Bose-Hubbard models with cavity-mediated global range interactions display phase diagrams, which are very similar to those with nearest-neighbor repulsive interactions, but the Haldane phase remains elusive

Abstract Herein, we report our density functional theory calculations for structure, electronic, thermodynamic and mechanical properties of MBiO3 (M = Rb, Cs, Tl), compounds of perovskites oxide family. Exchange-correlation potential was treated with generalized gradient and local density approximations. From available ionic data, the tolerance factors and lattice constants were calculated. The values

Abstract The electronic, magnetic and optical properties of dual doped bilayer graphene (BLG), containing the impurity of Se in one monolayer, and X (= Ga, P, S) in other one, were calculated by DFT approach. Given the band structures and DOS diagrams, for the Se-P doped BLG the half-metallic, for the case of Se-Ga the metallic, and for the Se-S doped BLG the semiconductor behavior was observed. These

Abstract With the increasing requirement of metamaterials, integration and intellectualization have become the trends in order to enhance the manipulation efficiency of physical fields. Therefore, multiphysical functions and metamaterials have been proposed intensively. Meanwhile, the higher requirement of materials and structures is also put forward. In this work, by applying a shell and a dipole

Abstract The electronic, structural, mechanical, lattice dynamics and the electronic transport properties of ACuO2(A = K, Rb and Cs) are investigated using density functional theory. The calculated elastic constants and their related elastic moduli, phonon spectra and electronic transport properties of these compounds are reported here for the first time. The predicted structural parameters are in

Abstract The structural, mechanical and thermal properties of perovskite BaZrS3 have been investigated in terms of first-principles plane-wave pseudopotential method. Four structures such as GdFeO3-type, BaNiO3-type, NH4CdCl3-type and CaTiO3-type structures are considered. The results show that the calculated lattice structural results of perovskite BaZrS3 with the GdFeO3-type phase are in good agreement

Abstract We discuss a two-dimensional model that leads to a phase diagram which reproduces at least qualitatively that of a pure substance. It is known that a spring between two atoms is due to a bond created by the interaction between the electrons of both atoms. Consequently a variation of the quantum state of the electrons involved in the bond can modify the elastic force constant of the spring

Abstract The thermal and electrical resistivity of f-electron cubic intermetallic metals with well localized and stable stable f-shells are calculated as functions of the temperature. The interaction of the conduction electron with both acoustic and optical phonons as well as the exchange s–f interaction with the crystal field presence are taken into account by applying the Matthiessen rule on the

Abstract The physical properties of Fe2CoAl (FCA) Heusler alloy are systematically investigated using the first-principles calculations within generalized gradient approximation (GGA) and GGA+U. The influence of atomic ordering with respect to the Wyckoff sites on the phase stability, magnetism and half metallicity in both the conventional L21 and XA phases of FCA is focused in this study. Various

Abstract Considering the impact of reputation on social benefits of people in reality, we introduce the reputation-based payoff transfer mechanism to investigate cooperative behaviors on the lattice in the process of public goods game (PGG). Here individual reputation is quantified by score rules and players are ranked based on reputation scores. Payoffs can be transferred from low-ranking groups to

Abstract Identifying modular properties of multiplex networks presents additional subtleties to the already corresponding difficult problem in single layer networks. One most evident issue is the presence of conflicting module partitions, when two or more layers have very clear community structure that differ from one another. Based on the well known Newman-Girvan method, a framework (MultiNG) to reach

Abstract We develop a general formalism for the magnetic oscillations (MO) in two dimensional (2D) systems. We consider general 2D Landau levels, which may depend on other variable or indices, besides the perpendicular magnetic field. In the ground state, we obtain expressions for the MO phase and amplitude. From this we use a Fourier expansion to write the MO, with the first term being a sawtooth

Abstract Present study endeavors to analyze the role of Gaussian white noise and fluctuating confinement potential on time-average excitation rate (TAER) of impurity doped quantum dot (QD). The TAER profiles are exhaustively monitored as a number of physical quantities are varied over a range with and without noise. Application of noise to the system takes place in two different pathways known as ‘additive’

Abstract We study numerically the ordering kinetics in a two-dimensional Ising model with random coupling where the fraction of antiferromagnetic links a can be gradually tuned. We show that, upon increasing such fraction, the behavior changes in a radical way. Small a does not prevent the system from a complete ordering, but this occurs in an extremely (logarithmically) slow manner. However, larger

Abstract We study the survival of the current induced initially by applying a twist at the boundary of a chain of hard-core bosons (HCBs), subject to a periodic double δ-function kicks in the staggered on-site potential. We study the current flow and the work-done on the system at the long-time limit as a function of the driving frequency. Like a recent observation in the HCB chain with single δ-function

Abstract We investigate how entangled states can be created by considering collections of point-particles arranged at different spatial configurations, i.e., Fock states with spatial constraints. This type of states can be realized in Hubbard chains of spinless hard-core bosons, at different fillings, which have gapped energy spectrum with a highly degenerate ground state. We calculate the bipartite