DSpace Collection:
http://hdl.handle.net/2117/395
2015-05-26T16:19:08ZCharacterizing ordering in liquids: An information theoretic approach
http://hdl.handle.net/2117/27961
Title: Characterizing ordering in liquids: An information theoretic approach
Authors: Pardo Soto, Luis Carlos; Henao Aristizábal, Andrés; Vispa, Alessandro
Abstract: The determination of special molecular arrangements in disordered phases such as liquids is inherently difficult due to its lack of periodicity, in contrast to the crystalline solids. We have already settled a general method to study molecular liquids capable to unveil the details of the molecular ordering from small molecules to systems as big as a protein. However it would be desirable to extract some general features of a liquid phase without going into such details. In this work we propose a method to achieve this challenge by analyzing the probability distributions describing position and orientational molecular ordering within the framework of information theory. (C) 2014 Elsevier B.V. All rights reserved.2015-05-19T10:05:55ZBurstiness and aging in social temporal networks
http://hdl.handle.net/2117/27534
Title: Burstiness and aging in social temporal networks
Authors: Moinet, Antoine; Starnini, Michele; Pastor Satorras, Romualdo
Abstract: The presence of burstiness in temporal social networks, revealed by a power-law form of the waiting time distribution of consecutive interactions, is expected to produce aging effects in the corresponding time-integrated network. Here, we propose an analytically tractable model, in which interactions among the agents are ruled by a renewal process, that is able to reproduce this aging behavior. We develop an analytic solution for the topological properties of the integrated network produced by the model, finding that the time translation invariance of the degree distribution is broken. We validate our predictions against numerical simulations, and we check for the presence of aging effects in a empirical temporal network, ruled by bursty social interactions.2015-04-22T17:43:58ZQuantum Monte Carlo estimation of complex-time correlations for the study of the ground-state dynamic structure function
http://hdl.handle.net/2117/27527
Title: Quantum Monte Carlo estimation of complex-time correlations for the study of the ground-state dynamic structure function
Authors: Rota, R; Casulleras Ambrós, Joaquín; Mazzanti Castrillejo, Fernando Pablo; Boronat Medico, Jordi
Abstract: We present a method based on the path integral Monte Carlo formalism for the calculation of ground-state time correlation functions in quantum systems. The key point of the method is the consideration of time as a complex variable whose phase d acts as an adjustable parameter. By using high-order approximations for the quantum propagator, it is possible to obtain Monte Carlo data all the way from purely imaginary time to d values near the limit of real time. As a consequence, it is possible to infer accurately the spectral functions using simple inversion algorithms. We test this approach in the calculation of the dynamic structure function S(q, omega) of two one-dimensional model systems, harmonic and quartic oscillators, for which S(q, omega) can be exactly calculated. We notice a clear improvement in the calculation of the dynamic response with respect to the common approach based on the inverse Laplace transform of the imaginary-time correlation function. (C) 2015 AIP Publishing LLC.2015-04-22T15:28:44Z1H nuclear spin relaxation of liquid water from molecular dynamics simulations
http://hdl.handle.net/2117/27329
Title: 1H nuclear spin relaxation of liquid water from molecular dynamics simulations
Authors: Calero Borrallo, Carles; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira
Abstract: We have investigated the nuclear spin relaxation properties of 1H in liquid water with the help of molecular dynamics simulations. We have computed the 1H nuclear spin relaxation times T1 and T2 and determined the contribution of the different interactions to the relaxation at different temperatures and for different classical water models (SPC/E, TIP3P, TIP4P, and TIP4P/2005). Among the water models considered, the TIP4P/2005 model exhibits the best agreement with the experiment. The same analysis was performed with Car–Parrinello ab initio molecular dynamics simulations of bulk water at T = 330 K, which provided results close to the experimental values at room temperature. To complete the study, we have successfully accounted for the temperature-dependence of T1 and T2 in terms of a simplified model, which considers the reorientation in finite angle jumps and the diffusive translation of water molecules.2015-04-14T14:49:29ZSharp crossover from composite fermionization to phase separation in microscopic mixtures of ultracold bosons
http://hdl.handle.net/2117/27031
Title: Sharp crossover from composite fermionization to phase separation in microscopic mixtures of ultracold bosons
Authors: Garcia March, Miguel Angel; Julia Diaz, Bruno; Astrakharchik, Grigori; Busch, T; Boronat Medico, Jordi; Rios Polls, Artur
Abstract: We show that a two-component mixture of a few repulsively interacting ultracold atoms in a one-dimensional trap possesses very diverse quantum regimes and that the crossover between them can be induced by tuning the interactions in one of the species. Starting from the composite fermionization regime, in which the interactions between both components are large and neither gas is phase coherent, our results show that a phase-separated state can be reached by increasing the interaction in one of the species. In this regime, the weakly interacting component stays at the center of the trap and becomes almost fully phase coherent, while the strongly interacting one is expelled to the edges of the trap. The crossover is sharp, as can be witnessed in the system's energy and in the occupation of the lowest natural orbital of the weakly interacting species. We show that such a transition is a few-atom effect which disappears for a large population imbalance.2015-03-25T16:00:33ZTemporal percolation in activity-driven networks
http://hdl.handle.net/2117/26924
Title: Temporal percolation in activity-driven networks
Authors: Starnini, Michele; Pastor Satorras, Romualdo
Abstract: We study the temporal percolation properties of temporal networks by taking as a representative example the recently proposed activity-driven-network model [N. Perra et al., Sci. Rep. 2, 469 ( 2012)]. Building upon an analytical framework based on a mapping to hidden variables networks, we provide expressions for the percolation time T-p marking the onset of a giant connected component in the integrated network. In particular, we consider both the generating function formalism, valid for degree-uncorrelated networks, and the general case of networks with degree correlations. We discuss the different limits of the two approaches, indicating the parameter regions where the correlated threshold collapses onto the uncorrelated case. Our analytical predictions are confirmed by numerical simulations of the model. The temporal percolation concept can be fruitfully applied to study epidemic spreading on temporal networks. We show in particular how the susceptible-infected-removed model on an activity-driven network can be mapped to the percolation problem up to a time given by the spreading rate of the epidemic process. This mapping allows us to obtain additional information on this process, not available for previous approaches.2015-03-23T09:53:58ZShort range order of CCl4: RMC and MD methods
http://hdl.handle.net/2117/26574
Title: Short range order of CCl4: RMC and MD methods
Authors: Silva-Santisteban López, Alvaro; Henao Aristizábal, Andrés; Pothoczki, Szilvia; Bermejo, F. Javier; Tamarit Mur, José Luis; Guàrdia Manuel, Elvira; Cuello, Gabriel Julio; Pardo Soto, Luis Carlos
Abstract: The main objective of this paper is to present a method to fully determine the six
degrees of freedom regarding position and orientation of a neighboring molecule around a central
one, i.e. the g(rCM,¿) distribution function. This is accomplished by completely determining the
short range structure of liquid carbon tetrachloride, while employing results from two different
methods, Molecular Dynamics (MD) [1] and Reverse Monte Carlo (RMC) [2]. Exclusively, the
structural ordering of the first four molecules will be detailed.2015-03-04T12:11:45ZDynamic structure function of a cold Fermi gas at unitarity
http://hdl.handle.net/2117/26519
Title: Dynamic structure function of a cold Fermi gas at unitarity
Authors: Astrakharchik, Grigori; Boronat Medico, Jordi; Krotscheck, Eckhard; Lichtenegger, Thomas
Abstract: We present a theoretical study of the dynamic structure function of a resonantly interacting two-component Fermi gas at zero temperature. Our approach is based on dynamic many-body theory able to describe excitations in strongly correlated Fermi systems. The fixed-node diffusion Monte Carlo method is used to produce the ground-state correlation functions which are used as an input for the excitation theory. Our approach reproduces recent Bragg scattering data in both the density and the spin channel. In the BCS regime, the response is close to that of the ideal Fermi gas. On the BEC side, the Bose peak associated with the formation of dimers dominates the density channel of the dynamic response. When the fraction of dimers is large our theory departs from the experimental data, mainly in the spin channel.2015-02-26T08:58:44ZUniversality in molecular halo clusters
http://hdl.handle.net/2117/26455
Title: Universality in molecular halo clusters
Authors: Stipanovic, P.; Markic, L. Vranjes; Beslic, Ivana; Boronat Medico, Jordi
Abstract: The ground state of weakly bound dimers and trimers with a radius extending well into the classically forbidden region is explored, with the goal to test the predicted universality of quantum halo states. The focus of the study is molecules consisting of T down arrow, D down arrow, He-3, He-4, and alkali atoms, where the interaction between particles is much better known than in the case of nuclei, which are traditional examples of quantum halos. The study of realistic systems is supplemented by model calculations in order to analyze how low-energy properties depend on the interaction potential. The use of variational and diffusion Monte Carlo methods enabled a very precise calculation of both the size and binding energy of the trimers. In the quantum halo regime, and for large values of scaled binding energies, all clusters follow almost the same universal line. As the scaled binding energy decreases, Borromean states separate from tango trimers.2015-02-20T16:17:53ZFirst-principles modeling of quantum nuclear effects and atomic interactions in solid He-4 at high pressure
http://hdl.handle.net/2117/26453
Title: First-principles modeling of quantum nuclear effects and atomic interactions in solid He-4 at high pressure
Authors: Cazorla Silva, Claudio; Boronat Medico, Jordi
Abstract: We present a first-principles computational study of solid He-4 at T = 0 K and pressures up to similar to 160 GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom in this material, and the diffusion Monte Carlo (DMC) method to solve the Schrodinger equation describing the behavior of the quantum nuclei. For this, we construct an analytical interaction function based on the pairwise Aziz potential that closely matches the volume variation of the cohesive energy calculated with DFT-vdW in dense helium. Interestingly, we find that the kinetic energy of solid He-4 does not increase appreciably with compression for P >= 85 GPa. Also, we show that the Lindemann ratio in dense solid He-4 amounts to 0.10 almost independently of pressure. The reliability of customary quasiharmonic DFT (QH DFT) approaches in describing quantum nuclear effects in solids is also studied. We find that QH DFT simulations, although provide a reasonable equation of state in agreement with experiments, are not able to reproduce correctly these critical effects in compressed He-4. In particular, we disclose huge discrepancies of at least similar to 50% in the calculated He-4 kinetic energies using both the QH DFT and present DFT-DMC methods.2015-02-20T15:30:21ZBeam focalization in reflection from flat dielectric subwavelength gratings
http://hdl.handle.net/2117/26401
Title: Beam focalization in reflection from flat dielectric subwavelength gratings
Authors: Cheng, Yu Chieh; Zeng, H; Trullàs Simó, Joaquim; Cojocaru, Crina; Malinauskas, Mangirdas; Jukna, T; Wiersma, D.S.; Staliunas, Kestutis
Abstract: We experimentally demonstrate the recently predicted effect of near-field focusing for light beams from flat dielectric subwavelength gratings (SWGs). This SWGs were designed for visible light 532 nm and fabricated by direct laser writing in a negative photoresist, with the refractive index n = 1.5 and the period d = 314 nm. The laterally invariant gratings can focus light beams without any optical axis to achieve the transversal invariance. We show that focal distances can be obtained up to 13 mu m at normal reflection for TE polarization.2015-02-18T07:43:19ZLuttinger-liquid behavior of one-dimensional He-3
http://hdl.handle.net/2117/26200
Title: Luttinger-liquid behavior of one-dimensional He-3
Authors: Astrakharchik, Grigori; Boronat Medico, Jordi
Abstract: The ground-state properties of one-dimensional He-3 are studied using quantum Monte Carlo methods. The equation of state is calculated in a wide range of physically relevant densities and is well interpolated by a power-series fit. The Luttinger liquid theory is found to describe the long-range properties of the correlation functions. The density dependence of the Luttinger parameter is explicitly found, and interestingly it shows a nonmonotonic behavior. Depending on the density, the static structure factor can be a smooth function of the momentum or might contain a peak of a finite or infinite height. Although no phase transitions are present in the system, we identify a number of physically different regimes, including an ideal Fermi gas, a2015-02-03T18:41:49ZQuantum phase transition with a simple variational ansatz
http://hdl.handle.net/2117/25919
Title: Quantum phase transition with a simple variational ansatz
Authors: Lutsyshyn, Yaroslav; Astrakharchik, Grigori; Cazorla, C; Boronat Medico, Jordi
Abstract: We study the zero-temperature quantum phase transition between liquid and hcp solid He-4. We use the variational method with a simple yet exchange-symmetric and fully explicit wave function. It is found that the optimized wave function undergoes spontaneous symmetry breaking and describes the quantum solidification of helium at 22 atm. The explicit form of the wave function allows us to consider various contributions to the phase transition. We find that the employed wave function is an excellent candidate for describing both a first-order quantum phase transition and the ground state of a Bose solid.2015-01-19T15:23:44ZDistinguishability, degeneracy, and correlations in three harmonically trapped bosons in one dimension
http://hdl.handle.net/2117/25917
Title: Distinguishability, degeneracy, and correlations in three harmonically trapped bosons in one dimension
Authors: Garcia March, Miguel Angel; Julia Diaz, Bruno; Astrakharchik, Grigori; Boronat Medico, Jordi; Polls, A.
Abstract: We study a system of two bosons of one species and a third atom of a second species in a one-dimensional parabolic trap at zero temperature. We assume contact repulsive inter- and intraspecies interactions. By means of an exact diagonalization method we calculate the ground and excited states for the whole range of interactions. We use discrete group theory to classify the eigenstates according to the symmetry of the interaction potential. We also propose and validate analytical Ansatze gaining physical insight over the numerically obtained wave functions. We show that, for both approaches, it is crucial to take into account that the distinguishability of the third atom implies the absence of any restriction over the wave function when interchanging this boson with any of the other two. We find that there are degeneracies in the spectra in some limiting regimes, that is, when the interspecies and/or the intraspecies interactions tend to infinity. This is in contrast with the three-identical boson system, where no degeneracy occurs in these limits. We show that, when tuning both types of interactions through a protocol that keeps them equal while they are increased towards infinity, the systems's ground state resembles that of three indistinguishable bosons. Contrarily, the systems's ground state is different from that of three-identical bosons when both types of interactions are increased towards infinity through protocols that do not restrict them to be equal. We study the coherence and correlations of the system as the interactions are tuned through different protocols, which permit us to build up different correlations in the system and lead to different spatial distributions of the three atoms.2015-01-19T14:47:48ZPhase diagram of dipolar bosons in two dimensions with tilted polarization
http://hdl.handle.net/2117/25911
Title: Phase diagram of dipolar bosons in two dimensions with tilted polarization
Authors: Macia Rey, Adrián; Boronat Medico, Jordi; Mazzanti Castrillejo, Fernando Pablo
Abstract: We analyze the ground state of a system of dipolar bosons moving in the XY plane and such that their dipolar moments are all aligned in a fixed direction in space. We focus on the general case where the polarization field forms a generic angle a with respect to the Z axis. We use the path-integral ground-state method to analyze the static properties of the system as both a and the density n vary over a wide range where the system is stable. We use the maximum of the static structure function as an order parameter to characterize the different phases and the transition lines among them. We find that, in addition to a superfluid gas and a solid phase, the system reaches a stripe phase at large tilting angles that is entirely induced by the anisotropic character of the interaction. We also show that the quantum phase transition from the gas to the stripe phase is of second order and report approximate values for the critical exponents.2015-01-19T14:16:59Z