SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada
http://hdl.handle.net/2117/394
Fri, 01 Dec 2017 19:40:33 GMT2017-12-01T19:40:33ZBose polarons in ultracold atoms in one dimension: beyond the Fröhlich paradigm
http://hdl.handle.net/2117/111395
Bose polarons in ultracold atoms in one dimension: beyond the Fröhlich paradigm
Grusdt, Fabian; Astrakharchik, Grigori; Demler, Eugene
Mobile impurity atoms immersed in Bose–Einstein condensates provide a new platform for exploring Bose polarons. Recent experimental advances in the field of ultracold atoms make it possible to realize such systems with highly tunable microscopic parameters and to explore equilibrium and dynamical properties of polarons using a rich toolbox of atomic physics. In this paper we present a detailed theoretical analysis of Bose polarons in one-dimensional systems of ultracold atoms. By combining a non-perturbative renormalization group approach with numerically exact diffusion Monte Carlo calculations we obtain not only detailed numerical results over a broad range of parameters but also qualitative understanding of different regimes of the system. We find that an accurate description of Bose polarons requires the inclusion of two-phonon scattering terms which go beyond the commonly used Fröhlich model. Furthermore we show that when the Bose gas is in the strongly interacting regime, one needs to include interactions between the phonon modes. We use several theoretical approaches to calculate the polaron energy and its effective mass. The former can be measured using radio-frequency spectroscopy and the latter can be studied experimentally using impurity oscillations in a harmonic trapping potential. We compare our theoretical results for the effective mass to the experiments by Catani et al (2012 Phys. Rev. A 85 023623). In the weak-to-intermediate coupling regimes we obtain excellent quantitative agreement between theory and experiment, without any free fitting parameter. We supplement our analysis by full dynamical simulations of polaron oscillations in a shallow trapping potential. We also use our renormalization group approach to analyze the full phase diagram and identify regions that support repulsive and attractive polarons, as well as multi-particle bound states.
Thu, 30 Nov 2017 17:25:24 GMThttp://hdl.handle.net/2117/1113952017-11-30T17:25:24ZGrusdt, FabianAstrakharchik, GrigoriDemler, EugeneMobile impurity atoms immersed in Bose–Einstein condensates provide a new platform for exploring Bose polarons. Recent experimental advances in the field of ultracold atoms make it possible to realize such systems with highly tunable microscopic parameters and to explore equilibrium and dynamical properties of polarons using a rich toolbox of atomic physics. In this paper we present a detailed theoretical analysis of Bose polarons in one-dimensional systems of ultracold atoms. By combining a non-perturbative renormalization group approach with numerically exact diffusion Monte Carlo calculations we obtain not only detailed numerical results over a broad range of parameters but also qualitative understanding of different regimes of the system. We find that an accurate description of Bose polarons requires the inclusion of two-phonon scattering terms which go beyond the commonly used Fröhlich model. Furthermore we show that when the Bose gas is in the strongly interacting regime, one needs to include interactions between the phonon modes. We use several theoretical approaches to calculate the polaron energy and its effective mass. The former can be measured using radio-frequency spectroscopy and the latter can be studied experimentally using impurity oscillations in a harmonic trapping potential. We compare our theoretical results for the effective mass to the experiments by Catani et al (2012 Phys. Rev. A 85 023623). In the weak-to-intermediate coupling regimes we obtain excellent quantitative agreement between theory and experiment, without any free fitting parameter. We supplement our analysis by full dynamical simulations of polaron oscillations in a shallow trapping potential. We also use our renormalization group approach to analyze the full phase diagram and identify regions that support repulsive and attractive polarons, as well as multi-particle bound states.Relating topological determinants of complex networks to their spectral properties: structural and dynamical effects
http://hdl.handle.net/2117/111394
Relating topological determinants of complex networks to their spectral properties: structural and dynamical effects
Castellano, Claudio; Pastor Satorras, Romualdo
The largest eigenvalue of a network’s adjacency matrix and its associated principal eigenvector are key elements for determining the topological structure and the properties of dynamical processes mediated by it. We present a physically grounded expression relating the value of the largest eigenvalue of a given network to the largest eigenvalue of two network subgraphs, considered as isolated: the hub with its immediate neighbors and the densely connected set of nodes with maximum
K
-core index. We validate this formula by showing that it predicts, with good accuracy, the largest eigenvalue of a large set of synthetic and real-world topologies. We also present evidence of the consequences of these findings for broad classes of dynamics taking place on the networks. As a by-product, we reveal that the spectral properties of heterogeneous networks built according to the linear preferential attachment model are qualitatively different from those of their static counterparts.
Thu, 30 Nov 2017 16:17:00 GMThttp://hdl.handle.net/2117/1113942017-11-30T16:17:00ZCastellano, ClaudioPastor Satorras, RomualdoThe largest eigenvalue of a network’s adjacency matrix and its associated principal eigenvector are key elements for determining the topological structure and the properties of dynamical processes mediated by it. We present a physically grounded expression relating the value of the largest eigenvalue of a given network to the largest eigenvalue of two network subgraphs, considered as isolated: the hub with its immediate neighbors and the densely connected set of nodes with maximum
K
-core index. We validate this formula by showing that it predicts, with good accuracy, the largest eigenvalue of a large set of synthetic and real-world topologies. We also present evidence of the consequences of these findings for broad classes of dynamics taking place on the networks. As a by-product, we reveal that the spectral properties of heterogeneous networks built according to the linear preferential attachment model are qualitatively different from those of their static counterparts.Edge dislocations as sinks for sub-nanometric radiation induced defects in a-iron
http://hdl.handle.net/2117/111001
Edge dislocations as sinks for sub-nanometric radiation induced defects in a-iron
Anento Moreno, Napoleón; Malerba, L.; Serra Tort, Ana María
The role of edge dislocations as sinks for small radiation induced defects in bcc-Fe is investigated by means of atomistic computer simulation. In this work we investigate by Molecular Statics (T = 0K) the interaction between an immobile dislocation line and defect clusters of small sizes invisible experimentally. The study highlights in particular the anisotropy of the interaction and distinguishes between absorbed and trapped defects. When the considered defect intersects the dislocation glide plane and the distance from the dislocation line to the defect is on the range between 2 nm and 4 nm, either total or partial absorption of the cluster takes place leading to the formation of jogs. Residual defects produced during partial absorption pin the dislocation. By the calculation of stress-strain curves we have assessed the strength of those residues as obstacles for the motion of the dislocation, which is reflected on the unpinning stresses and the binding energies obtained. When the defect is outside this range, but on planes close to the dislocation glide plane, instead of absorption we have observed a capture process. Finally, with a view to introducing explicitly in kinetic Monte Carlo models a sink with the shape of a dislocation line, we have summarized our findings on a table presenting the most relevant parameters, which define the interaction of the dislocation with the defects considered.
Tue, 21 Nov 2017 15:22:59 GMThttp://hdl.handle.net/2117/1110012017-11-21T15:22:59ZAnento Moreno, NapoleónMalerba, L.Serra Tort, Ana MaríaThe role of edge dislocations as sinks for small radiation induced defects in bcc-Fe is investigated by means of atomistic computer simulation. In this work we investigate by Molecular Statics (T = 0K) the interaction between an immobile dislocation line and defect clusters of small sizes invisible experimentally. The study highlights in particular the anisotropy of the interaction and distinguishes between absorbed and trapped defects. When the considered defect intersects the dislocation glide plane and the distance from the dislocation line to the defect is on the range between 2 nm and 4 nm, either total or partial absorption of the cluster takes place leading to the formation of jogs. Residual defects produced during partial absorption pin the dislocation. By the calculation of stress-strain curves we have assessed the strength of those residues as obstacles for the motion of the dislocation, which is reflected on the unpinning stresses and the binding energies obtained. When the defect is outside this range, but on planes close to the dislocation glide plane, instead of absorption we have observed a capture process. Finally, with a view to introducing explicitly in kinetic Monte Carlo models a sink with the shape of a dislocation line, we have summarized our findings on a table presenting the most relevant parameters, which define the interaction of the dislocation with the defects considered.Free-energy surfaces of ionic adsorption in cholesterol-free and cholesterol-rich phospholipid membranes
http://hdl.handle.net/2117/110069
Free-energy surfaces of ionic adsorption in cholesterol-free and cholesterol-rich phospholipid membranes
Martí Rabassa, Jordi
Free energy surfaces associated to the adsorption of metal cations ((Formula presented.), (Formula presented.), (Formula presented.), and (Formula presented.)) in biological environments have been computed by metadynamics simulations. In all cases, the systems were modelled using the CHARMM36 force field. The free-energy landscapes unveil specific binding behaviour of metal cations. So, (Formula presented.) and (Formula presented.) are more likely to stay in the aqueous solution, and can easily bind to a few lipid oxygens by overcoming low free-energy barriers. Differently, (Formula presented.) is most stable when bound to four lipid oxygens of the membranes, rather than being hydrated in the aqueous solution. Finally, (Formula presented.) is tightly hydrated, and can hardly lose a hydration water and bind directly to the membranes. When cholesterol is included inside the membrane at concentration up to 50%, the resulting free-energy landscapes reveal the competition between binding of sodium to water and to lipid head groups, although the binding competitiveness of lipid head groups is diminished by cholesterol contents. When cholesterol concentration is greater than 30%, the ionic binding is significantly reduced, which coincides with the phase transition point of DMPC-cholesterol membranes from a liquid-disordered phase to a liquid-ordered phase.
Mon, 06 Nov 2017 19:42:35 GMThttp://hdl.handle.net/2117/1100692017-11-06T19:42:35ZMartí Rabassa, JordiFree energy surfaces associated to the adsorption of metal cations ((Formula presented.), (Formula presented.), (Formula presented.), and (Formula presented.)) in biological environments have been computed by metadynamics simulations. In all cases, the systems were modelled using the CHARMM36 force field. The free-energy landscapes unveil specific binding behaviour of metal cations. So, (Formula presented.) and (Formula presented.) are more likely to stay in the aqueous solution, and can easily bind to a few lipid oxygens by overcoming low free-energy barriers. Differently, (Formula presented.) is most stable when bound to four lipid oxygens of the membranes, rather than being hydrated in the aqueous solution. Finally, (Formula presented.) is tightly hydrated, and can hardly lose a hydration water and bind directly to the membranes. When cholesterol is included inside the membrane at concentration up to 50%, the resulting free-energy landscapes reveal the competition between binding of sodium to water and to lipid head groups, although the binding competitiveness of lipid head groups is diminished by cholesterol contents. When cholesterol concentration is greater than 30%, the ionic binding is significantly reduced, which coincides with the phase transition point of DMPC-cholesterol membranes from a liquid-disordered phase to a liquid-ordered phase.Composite boson description of a low-density gas of excitons
http://hdl.handle.net/2117/110068
Composite boson description of a low-density gas of excitons
Golomedov, A. E.; Lozovik, Yu. E.; Astrakharchik, Grigori; Boronat Medico, Jordi
Ground-state properties of a fermionic Coulomb gas are calculated using the fixed-node diffusion Monte Carlo method. The validity of the composite boson description is tested for different densities. We extract the exciton–exciton s-wave scattering length by solving the four-body problem in a harmonic trap and mapping the energy to that of two trapped bosons. The equation of state is consistent with the Bogoliubov theory for composite bosons interacting with the obtained s-wave scattering length. The perturbative expansion at low density has contributions physically coming from (a) exciton binding energy, (b) mean-field Gross–Pitaevskii interaction between excitons, and (c) quantum depletion of the excitonic condensate (Lee–Huang–Yang terms for composite bosons). In addition, for low densities we find a good agreement with the Bogoliubov bosonic theory for the condensate fraction of excitons. The equation of state in the opposite limit of large density is found to be well described by the perturbative theory including (a) mixture of two ideal Fermi gases and (b) exchange energy. We find that for low densities both energetic and coherent properties are correctly described by the picture of composite bosons (excitons).
Mon, 06 Nov 2017 19:27:49 GMThttp://hdl.handle.net/2117/1100682017-11-06T19:27:49ZGolomedov, A. E.Lozovik, Yu. E.Astrakharchik, GrigoriBoronat Medico, JordiGround-state properties of a fermionic Coulomb gas are calculated using the fixed-node diffusion Monte Carlo method. The validity of the composite boson description is tested for different densities. We extract the exciton–exciton s-wave scattering length by solving the four-body problem in a harmonic trap and mapping the energy to that of two trapped bosons. The equation of state is consistent with the Bogoliubov theory for composite bosons interacting with the obtained s-wave scattering length. The perturbative expansion at low density has contributions physically coming from (a) exciton binding energy, (b) mean-field Gross–Pitaevskii interaction between excitons, and (c) quantum depletion of the excitonic condensate (Lee–Huang–Yang terms for composite bosons). In addition, for low densities we find a good agreement with the Bogoliubov bosonic theory for the condensate fraction of excitons. The equation of state in the opposite limit of large density is found to be well described by the perturbative theory including (a) mixture of two ideal Fermi gases and (b) exchange energy. We find that for low densities both energetic and coherent properties are correctly described by the picture of composite bosons (excitons).Grain boundary mediated plasticity: the role of grain boundary atomic structure and thermal activation
http://hdl.handle.net/2117/109068
Grain boundary mediated plasticity: the role of grain boundary atomic structure and thermal activation
Terentyev, Dimitry; Bakaev, A.; Serra Tort, Ana María; Pavia, F.; Baker, K. L.; Anento Moreno, Napoleón
The interaction of dislocation pile-ups with several tilt grain boundaries (GB) is studied in copper by using a hybrid continuum-atomistic approach. The effects of temperature, pile-up intensity and GB structure on absorption and transmission of slip as a function of local stress state are explored. By considering several high-angle GBs with different misorientation angles, we demonstrate that GB atomic structure primarily defines its ability to accommodate incoming pile-up dislocations, thus limiting the direct transmission of pile-ups through the interface.
Tue, 24 Oct 2017 15:35:10 GMThttp://hdl.handle.net/2117/1090682017-10-24T15:35:10ZTerentyev, DimitryBakaev, A.Serra Tort, Ana MaríaPavia, F.Baker, K. L.Anento Moreno, NapoleónThe interaction of dislocation pile-ups with several tilt grain boundaries (GB) is studied in copper by using a hybrid continuum-atomistic approach. The effects of temperature, pile-up intensity and GB structure on absorption and transmission of slip as a function of local stress state are explored. By considering several high-angle GBs with different misorientation angles, we demonstrate that GB atomic structure primarily defines its ability to accommodate incoming pile-up dislocations, thus limiting the direct transmission of pile-ups through the interface.Lepton flavor changing Higgs decays in the littlest Higgs model with T-parity
http://hdl.handle.net/2117/108150
Lepton flavor changing Higgs decays in the littlest Higgs model with T-parity
del Aguila Jiménez, Francisco; Ametller Congost, Lluís; Illana, José Ignacio; Santiago, Jose; Talavera, Pere; Vega-Morales, Roberto
We calculate loop induced lepton flavor violating Higgs decays in the Littlest
Higgs model with T-parity. We find that a finite amplitude is obtained only when all
contributions from the T-odd lepton sector are included. This is in contrast to lepton fla-
vor violating processes mediated by gauge bosons where the partners of the right-handed
mirror leptons can be decoupled from the spectrum. These partners are necessary to can-
cel the divergence in the Higgs mass introduced by the mirror leptons but are otherwise
unnecessary and assumed to be decoupled in previous phenomenological studies. Further-
more, as we emphasize, including the partner leptons in the spectrum also introduces a
new source of lepton flavor violation via their couplings to the physical pseudo-Goldstone
electroweak triplet scalar. Although this extra source also affects lepton flavor changing
gauge transitions, it decouples from these amplitudes in the limit of heavy mass for the
partner leptons. We find that the corresponding Higgs branching ratio into taus and muons
can be as large as ~ 0.2 × 10 -6 for T-odd masses of the order a few TeV, a demanding
challenge even for the high luminosity LHC.
Fri, 29 Sep 2017 09:56:05 GMThttp://hdl.handle.net/2117/1081502017-09-29T09:56:05Zdel Aguila Jiménez, FranciscoAmetller Congost, LluísIllana, José IgnacioSantiago, JoseTalavera, PereVega-Morales, RobertoWe calculate loop induced lepton flavor violating Higgs decays in the Littlest
Higgs model with T-parity. We find that a finite amplitude is obtained only when all
contributions from the T-odd lepton sector are included. This is in contrast to lepton fla-
vor violating processes mediated by gauge bosons where the partners of the right-handed
mirror leptons can be decoupled from the spectrum. These partners are necessary to can-
cel the divergence in the Higgs mass introduced by the mirror leptons but are otherwise
unnecessary and assumed to be decoupled in previous phenomenological studies. Further-
more, as we emphasize, including the partner leptons in the spectrum also introduces a
new source of lepton flavor violation via their couplings to the physical pseudo-Goldstone
electroweak triplet scalar. Although this extra source also affects lepton flavor changing
gauge transitions, it decouples from these amplitudes in the limit of heavy mass for the
partner leptons. We find that the corresponding Higgs branching ratio into taus and muons
can be as large as ~ 0.2 × 10 -6 for T-odd masses of the order a few TeV, a demanding
challenge even for the high luminosity LHC.Local structural fluctuations, hydrogen bonding and structural transitions in supercritical water
http://hdl.handle.net/2117/108130
Local structural fluctuations, hydrogen bonding and structural transitions in supercritical water
Skarmoutsos, Ioannis; Guàrdia Manuel, Elvira; Samios, Jannis
The contribution of hydrogen bonding interactions to the formation of local density inhomogeneities in supercritical water at near-critical conditions has been extensively studied by means of molecular dynamics simulations. The results obtained have revealed the strong effect of water molecules forming one and two hydrogen bonds on the determination of the local density augmentation in the fluid. The local structural order has also been studied in terms of the trigonal and tetrahedral order parameters, revealing the correlation between local orientational order and hydrogen bonding. The dynamics of the structural order parameters exhibit similarities with local density ones. The local structural analysis performed in terms of nearest neighbors around the individual molecules provides additional significant evidence about the existence of a liquid-like to gas-like structural transition in supercritical water at the density range close to 0.2 ¿c, further supporting previous suggestions based on the interpretation of experimental thermodynamic data.
Thu, 28 Sep 2017 18:17:02 GMThttp://hdl.handle.net/2117/1081302017-09-28T18:17:02ZSkarmoutsos, IoannisGuàrdia Manuel, ElviraSamios, JannisThe contribution of hydrogen bonding interactions to the formation of local density inhomogeneities in supercritical water at near-critical conditions has been extensively studied by means of molecular dynamics simulations. The results obtained have revealed the strong effect of water molecules forming one and two hydrogen bonds on the determination of the local density augmentation in the fluid. The local structural order has also been studied in terms of the trigonal and tetrahedral order parameters, revealing the correlation between local orientational order and hydrogen bonding. The dynamics of the structural order parameters exhibit similarities with local density ones. The local structural analysis performed in terms of nearest neighbors around the individual molecules provides additional significant evidence about the existence of a liquid-like to gas-like structural transition in supercritical water at the density range close to 0.2 ¿c, further supporting previous suggestions based on the interpretation of experimental thermodynamic data.Optical lattices as a tool to study defect-induced superfluidity
http://hdl.handle.net/2117/108074
Optical lattices as a tool to study defect-induced superfluidity
Astrakharchik, Grigori; Krutitsky, K.V.; Lewenstein, Maciej; Mazzanti Castrillejo, Fernando Pablo; Boronat Medico, Jordi
We study the superfluid response, the energetic and structural properties of a one-dimensional ultracold Bose gas in an optical lattice of arbitrary strength. We use the Bose-Fermi mapping in the limit of infinitely large repulsive interaction and the diffusion Monte Carlo method in the case of finite interaction. For slightly incommensurate fillings we find a superfluid behavior, which is discussed in terms of vacancies and interstitials. It is shown that both the excitation spectrum and static structure factor are different for the cases of microscopic and macroscopic fractions of defects. This system provides an extremely well-controlled model for studying defect-induced superfluidity.
Wed, 27 Sep 2017 16:45:13 GMThttp://hdl.handle.net/2117/1080742017-09-27T16:45:13ZAstrakharchik, GrigoriKrutitsky, K.V.Lewenstein, MaciejMazzanti Castrillejo, Fernando PabloBoronat Medico, JordiWe study the superfluid response, the energetic and structural properties of a one-dimensional ultracold Bose gas in an optical lattice of arbitrary strength. We use the Bose-Fermi mapping in the limit of infinitely large repulsive interaction and the diffusion Monte Carlo method in the case of finite interaction. For slightly incommensurate fillings we find a superfluid behavior, which is discussed in terms of vacancies and interstitials. It is shown that both the excitation spectrum and static structure factor are different for the cases of microscopic and macroscopic fractions of defects. This system provides an extremely well-controlled model for studying defect-induced superfluidity.Thermodynamic behavior of a one-dimensional Bose gas at low temperature
http://hdl.handle.net/2117/108073
Thermodynamic behavior of a one-dimensional Bose gas at low temperature
de Rosi, Giulia; Astrakharchik, Grigori; Stringari, Sandro
We show that the chemical potential of a one-dimensional (1D) interacting Bose gas exhibits a nonmonotonic temperature dependence which is peculiar of superfluids. The effect is a direct consequence of the phononic nature of the excitation spectrum at large wavelengths exhibited by 1D Bose gases. For low temperatures T, we demonstrate that the coefficient in T^2 expansion of the chemical potential is entirely defined by the zero-temperature density dependence of the sound velocity. We calculate that coefficient along the crossover between the Bogoliubov weakly interacting gas and the Tonks-Girardeau gas of impenetrable bosons. Analytic expansions are provided in the asymptotic regimes. The theoretical predictions along the crossover are confirmed by comparison with the exactly solvable Yang-Yang model in which the finite-temperature equation of state is obtained numerically by solving Bethe-ansatz equations. A 1D ring geometry is equivalent to imposing periodic boundary conditions and arising finite-size effects are studied in detail. At T=0 we calculated various thermodynamic functions, including the inelastic structure factor, as a function of the number of atoms, pointing out the occurrence of important deviations from the thermodynamic limit.
Wed, 27 Sep 2017 15:39:23 GMThttp://hdl.handle.net/2117/1080732017-09-27T15:39:23Zde Rosi, GiuliaAstrakharchik, GrigoriStringari, SandroWe show that the chemical potential of a one-dimensional (1D) interacting Bose gas exhibits a nonmonotonic temperature dependence which is peculiar of superfluids. The effect is a direct consequence of the phononic nature of the excitation spectrum at large wavelengths exhibited by 1D Bose gases. For low temperatures T, we demonstrate that the coefficient in T^2 expansion of the chemical potential is entirely defined by the zero-temperature density dependence of the sound velocity. We calculate that coefficient along the crossover between the Bogoliubov weakly interacting gas and the Tonks-Girardeau gas of impenetrable bosons. Analytic expansions are provided in the asymptotic regimes. The theoretical predictions along the crossover are confirmed by comparison with the exactly solvable Yang-Yang model in which the finite-temperature equation of state is obtained numerically by solving Bethe-ansatz equations. A 1D ring geometry is equivalent to imposing periodic boundary conditions and arising finite-size effects are studied in detail. At T=0 we calculated various thermodynamic functions, including the inelastic structure factor, as a function of the number of atoms, pointing out the occurrence of important deviations from the thermodynamic limit.