Search results for "Disordered system"
showing 10 items of 244 documents
Water adsorption on amorphous silica surfaces: A Car-Parrinello simulation study
2005
A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorphous silica surface. From the classical MD SiO_2 configurations with a free surface are generated which are then used as starting configurations for the CPMD.We study the reaction of a water molecule with a two-membered ring at the temperature T=300K. We show that the result of this reaction is the formation of two silanol groups on the surface. The activation energy of the reaction is estimated and it is shown that the reaction is exothermic.
Local Granger causality
2021
Granger causality is a statistical notion of causal influence based on prediction via vector autoregression. For Gaussian variables it is equivalent to transfer entropy, an information-theoretic measure of time-directed information transfer between jointly dependent processes. We exploit such equivalence and calculate exactly the 'local Granger causality', i.e. the profile of the information transfer at each discrete time point in Gaussian processes; in this frame Granger causality is the average of its local version. Our approach offers a robust and computationally fast method to follow the information transfer along the time history of linear stochastic processes, as well as of nonlinear …
Sector identification in a set of stock return time series traded at the London Stock Exchange
2005
We compare some methods recently used in the literature to detect the existence of a certain degree of common behavior of stock returns belonging to the same economic sector. Specifically, we discuss methods based on random matrix theory and hierarchical clustering techniques. We apply these methods to a portfolio of stocks traded at the London Stock Exchange. The investigated time series are recorded both at a daily time horizon and at a 5-minute time horizon. The correlation coefficient matrix is very different at different time horizons confirming that more structured correlation coefficient matrices are observed for long time horizons. All the considered methods are able to detect econo…
Orbital Rotations induced by Charges of Polarons and Defects in Doped Vanadates
2020
We explore the competiton of doped holes and defects that leads to the loss of orbital order in vanadate perovskites. In compounds such as La$_{1-{\sf x}}$Ca$_{\,\sf x}$VO$_3$ spin and orbital order result from super-exchange interactions described by an extended three-orbital degenerate Hubbard-Hund model for the vanadium $t_{2g}$ electrons. Long-range Coulomb potentials of charged Ca$^{2+}$ defects and $e$-$e$ interactions control the emergence of defect states inside the Mott gap. The quadrupolar components of the Coulomb fields of doped holes induce anisotropic orbital rotations of degenerate orbitals. These rotations modify the spin-orbital polaron clouds and compete with orbital rotat…
Exact analytic solution of the multi-dimensional Anderson localization
2004
The method proposed by the present authors to deal analytically with the problem of Anderson localization via disorder [J.Phys.: Condens. Matter {\bf 14} (2002) 13777] is generalized for higher spatial dimensions D. In this way the generalized Lyapunov exponents for diagonal correlators of the wave function, $$, can be calculated analytically and exactly. This permits to determine the phase diagram of the system. For all dimensions $D > 2$ one finds intervals in the energy and the disorder where extended and localized states coexist: the metal-insulator transition should thus be interpreted as a first-order transition. The qualitative differences permit to group the systems into two classes…
Ar:N$_2$ - a non-universal glass
2014
The bias energies of various two-level systems (TLSs) and their strengths of interactions with the strain are calculated for Ar:N$_2$ glass. Unlike the case in KBr:CN, a distinct class of TLSs having weak interaction with the strain and untypically small bias energies is not found. The addition of CO molecules introduces CO flips which form such a class of weakly interacting TLSs, albeit at much lower coupling than are typically observed in solids. We conclude that because of the absence of a distinct class of weakly interacting TLSs, Ar:N$_2$ is a non-universal glass, the first such system in three dimensions and in ambient pressure. Our results further suggest that Ar:N$_2$:CO may show un…
A new approach to the analytic solution of the Anderson localization problem for arbitrary dimensions
2005
Subsequent to the ideas presented in our previous papers [J.Phys.: Condens. Matter {\bf 14} (2002) 13777 and Eur. Phys. J. B {\bf 42} (2004) 529], we discuss here in detail a new analytical approach to calculating the phase-diagram for the Anderson localization in arbitrary spatial dimensions. The transition from delocalized to localized states is treated as a generalized diffusion which manifests itself in the divergence of averages of wavefunctions (correlators). This divergence is controlled by the Lyapunov exponent $\gamma$, which is the inverse of the localization length, $\xi=1/\gamma$. The appearance of the generalized diffusion arises due to the instability of a fundamental mode cor…
Defects, Disorder, and Strong Electron Correlations in Orbital Degenerate, Doped Mott Insulators.
2015
We elucidate the effects of defect disorder and $e$-$e$ interaction on the spectral density of the defect states emerging in the Mott-Hubbard gap of doped transition-metal oxides, such as Y$_{1-x}$Ca$_{x}$VO$_{3}$. A soft gap of kinetic origin develops in the defect band and survives defect disorder for $e$-$e$ interaction strengths comparable to the defect potential and hopping integral values above a doping dependent threshold, otherwise only a pseudogap persists. These two regimes naturally emerge in the statistical distribution of gaps among different defect realizations, which turns out to be of Weibull type. Its shape parameter $k$ determines the exponent of the power-law dependence o…
Aging and the fluctuation dissipation ratio in a Lennard-Jones fluid
1999
We discuss numerically the relaxation dynamics of a simple structural glass which has been quenched below its (computer) glass transition temperature. We demonstrate that time correlation functions show strong aging effects and compute the fluctuation dissipation ratio of this non-equilibrium system.
Glass Transition and Glass Dynamics
2014
The transition from an undercooled liquid towards a glass (glass transition) is introduced and discussed in terms of mode-coupling theory. It is demonstrated that mode-coupling theory leads to a two-step relaxation scenario near the transition with time-critical exponents, which characterize the two relaxation steps (beta and alpha relaxation). The anomalous vibrational properties of a disordered solid (glass) is explained in terms of a model with spatially fluctuating harmonic force constants.