The intermolecular coupling through space for stacked high spin molecules

Intermolecular ferromagnetic interactions in two stacking models for the dimer of high spin molecules are investigated by means of AM1-CI approach. It is shown that the stability of high spin ground state versus low spin state can be simply traced back to the number and the extent of atoms with reversed signs of pi-spin density in neighboring molecules coupled to each other in shortest distance.

Spin asymmetries in spatially resolved processes of ionization of heavy atoms by relativistic electrons

The triple-differential cross section for ionization of a heavy atom is shown to depend on the spin of the incident electron even if this is polarized entirely parallel or antiparallel to its direction of propagation, the atom is unpolarized, and the spins of the ejected electrons are not resolved. Quantitative predictions for the spin asymmetry are presented in a relativistic distorted-wave Born approximation. Simple physical models are introduced to understand both these results and further symmetry properties involving the reversal of a spatial momentum component also.

Simple models of complex aggregation: Vesicle formation by soft repulsive spheres with dipolelike interactions

Structural and thermodynamic properties of spherical particles carrying classical spins are investigated by Monte Carlo simulations. The potential energy is the sum of short range, purely repulsive pair contributions, and spin-spin interactions. These last are of the dipole-dipole form, with however, a crucial change of sign. At low density and high temperature the system is a homogeneous fluid of weakly interacting particles and short range spin correlations. With decreasing temperature particles condense into an equilibrium population of free floating vesicles. The comparison with the electrostatic case, giving rise to predominantly one-dimensional aggregates under similar conditions, is discussed. In both cases condensation is a continuous transformation, provided the isotropic part of the interatomic potential is purely repulsive. At low temperature the model allows us to investigate thermal and mechanical properties of membranes. At intermediate temperatures it provides a simple model to investigate equilibrium polymerization in a system giving rise to predominantly two-dimensional aggregates.

Spin-orbit angle measurements for six southern transiting planets. New insights into the dynamical origins of hot Jupiters

Context. Several competing scenarios for planetary-system formation and evolution seek to explain how hot Jupiters came to be so close to their parent stars. Most planetary parameters evolve with time, making it hard to distinguish between models. The obliquity of an orbit with respect to the stellar rotation axis is thought to be more stable than other parameters such as eccentricity. Most planets, to date, appear aligned with the stellar rotation axis; the few misaligned planets so far detected are massive (> 2 MJ). Aims: Our goal is to measure the degree of alignment between planetary orbits and stellar spin axes, to search for potential correlations with eccentricity or other planetary parameters and to measure long term radial velocity variability indicating the presence of other bodies in the system. Methods: For transiting planets, the Rossiter-McLaughlin effect allows the measurement of the sky-projected angle ß between the stellar rotation axis and a planet's orbital axis. Using the HARPS spectrograph, we observed the Rossiter-McLaughlin effect for six transiting hot Jupiters found by the WASP consortium. We combine these with long term radial velocity measurements obtained with CORALIE. We used a combined analysis of photometry and radial velocities, fitting model parameters with the Markov Chain Monte Carlo method. After obtaining ß we attempt to statistically determine the distribution of the real spin-orbit angle ?. Results: We found that three of our targets have ß above 90°: WASP-2b: ß = 153°+11-15, WASP-15b: ß = 139.6°+5.2-4.3 and WASP-17b: ß = 148.5°+5.1-4.2; the other three (WASP-4b, WASP-5b and WASP-18b) have angles compatible with 0°. We find no dependence between the misaligned angle and planet mass nor with any other planetary parameter. All six orbits are close to circular, with only one firm detection of eccentricity e = 0.00848+0.00085-0.00095 in WASP-18b. No long-term radial acceleration was detected for any of the targets. Combining all previous 20 measurements of ß and our six and transforming them into a distribution of ? we find that between about 45 and 85% of hot Jupiters have ? > 30°. Conclusions: Most hot Jupiters are misaligned, with a large variety of spin-orbit angles. We find observations and predictions using the Kozai mechanism match well. If these observational facts are confirmed in the future, we may then conclude that most hot Jupiters are formed from a dynamical and tidal origin without the necessity to use type I or II migration. At present, standard disc migration cannot explain the observations without invoking at least another additional process.

Global quantum correlations in finite-size spin chains

We perform an extensive study of the properties of global quantum correlations in finite-size one-dimensional quantum spin models at finite temperature. By adopting a recently proposed measure for global quantum correlations (Rulli and Sarandy 2011 Phys. Rev. A 84 042109), called global discord, we show that critical points can be neatly detected even for many-body systems that are not in their ground state. We consider the transverse Ising model, the cluster-Ising model where three-body couplings compete with an Ising-like interaction, and the nearest-neighbor XX Hamiltonian in transverse magnetic field. These models embody our canonical examples showing the sensitivity of global quantum discord close to criticality. For the Ising model, we find a universal scaling of global discord with the critical exponents pertaining to the Ising universality class.

Dynamical symmetries and crossovers in a three-spin system with collective dissipation

We consider the non-equilibrium dynamics of a simple system consisting of interacting spin-1/2 particles subjected to a collective damping. The model is close to situations that can be engineered in hybrid electro/opto-mechanical settings. Making use of large-deviation theory, we find a Gallavotti-Cohen symmetry in the dynamics of the system as well as evidence for the coexistence of two dynamical phases with different activity levels. We show that additional damping processes smooth out this behavior. Our analytical results are backed up by Monte Carlo simulations that reveal the nature of the trajectories contributing to the different dynamical phases.

Asymmetric Little spin-Glass model

We study the static properties of the Little model with asymmetric couplings. We show that the thermodynamics of this model coincides with that of the Sherrington-Kirkpatrick model, and we compute the main finite-size corrections to the difference of the free energy between these two models and to some clarifying order parameters. Our results agree with numerical simulations. Numerical results are presented for the symmetric Little model, which show that the same conclusions are also valid in this case.

Evidence of a critical time in constrained Kinetic Ising models

We study the relaxational dynamics of the one-spin facilitated Ising model introduced by Fredrickson and Andersen. We show the existence of a critical time which separates an initial regime in which the relaxation is exponentially fast and aging is absent from a regime in which relaxation becomes slow and aging effects are present. The presence of this fast exponential process and its associated critical time is in agreement with some recent experimental results on fragile glasses.

Theoretical approach to the magnetostructural correlations in spin-Peierls compound CuGeO3

A theoretical density-functional study has been carried out to analyze the exchange coupling in the chains of CuGeO3 using discrete models. The results show a good agreement with the experimental exchange coupling constant (J) together with a strong dependence of J with the Cu-O-Cu angle. The calculation of the J values for a distorted model indicates a larger degree of dimerization than those reported previously.

Development and applications of density matrix functional theory of generalized Hubbard Models

In dieser Doktorarbeit wird eine akkurate Methode zur Bestimmung von Grundzustandseigenschaften stark korrelierter Elektronen im Rahmen von Gittermodellen entwickelt und angewandt. In der Dichtematrix-Funktional-Theorie (LDFT, vom englischen lattice density functional theory) ist die Ein-Teilchen-Dichtematrix γ die fundamentale Variable. Auf der Basis eines verallgemeinerten Hohenberg-Kohn-Theorems ergibt sich die Grundzustandsenergie Egs[γgs] = min° E[γ] durch die Minimierung des Energiefunktionals E[γ] bezüglich aller physikalischer bzw. repräsentativer γ. Das Energiefunktional kann in zwei Beiträge aufgeteilt werden: Das Funktional der kinetischen Energie T[γ], dessen lineare Abhängigkeit von γ genau bekannt ist, und das Funktional der Korrelationsenergie W[γ], dessen Abhängigkeit von γ nicht explizit bekannt ist. Das Auffinden präziser Näherungen für W[γ] stellt die tatsächliche Herausforderung dieser These dar. Einem Teil dieser Arbeit liegen vorausgegangene Studien zu Grunde, in denen eine Näherung des Funktionals W[γ] für das Hubbardmodell, basierend auf Skalierungshypothesen und exakten analytischen Ergebnissen für das Dimer, hergeleitet wird. Jedoch ist dieser Ansatz begrenzt auf spin-unabhängige und homogene Systeme. Um den Anwendungsbereich von LDFT zu erweitern, entwickeln wir drei verschiedene Ansätze zur Herleitung von W[γ], die das Studium von Systemen mit gebrochener Symmetrie ermöglichen. Zuerst wird das bisherige Skalierungsfunktional erweitert auf Systeme mit Ladungstransfer. Eine systematische Untersuchung der Abhängigkeit des Funktionals W[γ] von der Ladungsverteilung ergibt ähnliche Skalierungseigenschaften wie für den homogenen Fall. Daraufhin wird eine Erweiterung auf das Hubbardmodell auf bipartiten Gittern hergeleitet und an sowohl endlichen als auch unendlichen Systemen mit repulsiver und attraktiver Wechselwirkung angewandt. Die hohe Genauigkeit dieses Funktionals wird aufgezeigt. Es erweist sich jedoch als schwierig, diesen Ansatz auf komplexere Systeme zu übertragen, da bei der Berechnung von W[γ] das System als ganzes betrachtet wird. Um dieses Problem zu bewältigen, leiten wir eine weitere Näherung basierend auf lokalen Skalierungseigenschaften her. Dieses Funktional ist lokal bezüglich der Gitterplätze formuliert und ist daher anwendbar auf jede Art von geordneten oder ungeordneten Hamiltonoperatoren mit lokalen Wechselwirkungen. Als Anwendungen untersuchen wir den Metall-Isolator-Übergang sowohl im ionischen Hubbardmodell in einer und zwei Dimensionen als auch in eindimensionalen Hubbardketten mit nächsten und übernächsten Nachbarn. Schließlich entwickeln wir ein numerisches Verfahren zur Berechnung von W[γ], basierend auf exakten Diagonalisierungen eines effektiven Vielteilchen-Hamilton-Operators, welcher einen von einem effektiven Medium umgebenen Cluster beschreibt. Dieser effektive Hamiltonoperator hängt von der Dichtematrix γ ab und erlaubt die Herleitung von Näherungen an W[γ], dessen Qualität sich systematisch mit steigender Clustergröße verbessert. Die Formulierung ist spinabhängig und ermöglicht eine direkte Verallgemeinerung auf korrelierte Systeme mit mehreren Orbitalen, wie zum Beispiel auf den spd-Hamilton-Operator. Darüber hinaus berücksichtigt sie die Effekte kurzreichweitiger Ladungs- und Spinfluktuationen in dem Funktional. Für das Hubbardmodell wird die Genauigkeit der Methode durch Vergleich mit Bethe-Ansatz-Resultaten (1D) und Quanten-Monte-Carlo-Simulationen (2D) veranschaulicht. Zum Abschluss wird ein Ausblick auf relevante zukünftige Entwicklungen dieser Theorie gegeben.

Spin-up and adjustment of the Antarctic Circumpolar Current and global pycnocline

A theory is presented for the adjustment of the Antarctic Circumpolar Current (ACC) and global pycnocline to a sudden and sustained change in wind forcing. The adjustment timescale is controlled by the mesoscale eddy diffusivity across the ACC, the mean width of the ACC, the surface area of the ocean basins to the north, and deep water formation in the North Atlantic. In particular, northern sinking may have the potential to shorten the timescale and reduce its sensitivity to Southern Ocean eddies, but the relative importance of northern sinking and Southern Ocean eddies cannot be determined precisely, largely due to limitations in the parameterization of northern sinking. Although it is clear that the main processes that control the adjustment timescale are those which counteract the deepening of the global pycnocline, the theory also suggests that the timescale can be subtly modified by wind forcing over the ACC and global diapycnal mixing. Results from calculations with a reduced-gravity model compare well with the theory. The multidecadal-centennial adjustment timescale implies that long observational time series will be required to detect dynamic change in the ACC due to anthropogenic forcing. The potential role of Southern Ocean mesoscale eddy activity in determining both the equilibrium state of the ACC and the timescale over which it adjusts suggests that the response to anthropogenic forcing may be different in coupled ocean-atmosphere climate models that parameterize and resolve mesoscale eddies.

Humans use predictive kinematic models to calibrate visual cues to three-dimensional surface slant

When the sensory consequences of an action are systematically altered our brain can recalibrate the mappings between sensory cues and properties of our environment. This recalibration can be driven by both cue conflicts and altered sensory statistics, but neither mechanism offers a way for cues to be calibrated so they provide accurate information about the world, as sensory cues carry no information as to their own accuracy. Here, we explored whether sensory predictions based on internal physical models could be used to accurately calibrate visual cues to 3D surface slant. Human observers played a 3D kinematic game in which they adjusted the slant of a surface so that a moving ball would bounce off the surface and through a target hoop. In one group, the ball’s bounce was manipulated so that the surface behaved as if it had a different slant to that signaled by visual cues. With experience of this altered bounce, observers recalibrated their perception of slant so that it was more consistent with the assumed laws of kinematics and physical behavior of the surface. In another group, making the ball spin in a way that could physically explain its altered bounce eliminated this pattern of recalibration. Importantly, both groups adjusted their behavior in the kinematic game in the same way, experienced the same set of slants and were not presented with low-level cue conflicts that could drive the recalibration. We conclude that observers use predictive kinematic models to accurately calibrate visual cues to 3D properties of world.

Climate models without pre-industrial volcanic forcing underestimate historical ocean thermal expansion

Episodic explosive volcanic eruptions are a natural part of the climate system but are often omitted from atmosphere-ocean general circulation model (AOGCM) preindustrial spin-up and control experiments. This omission imposes a negative bias on ocean heat uptake in simulations of the historical period. In models of a range of complexity, we find that global-mean sea level rise due to thermal expansion during the last ∼ 150 years is consequently underestimated by 5–30 mm, which is a substantial proportion of the model mean of 50 mm in Coupled Model Intercomparison Project Phase 3 AOGCMs with anthropogenic forcing only, and is therefore important in accounting for 20th century sea level rise. We test and recommend a procedure for removing the bias.

Aging and stationary properties of non-equilibrium symmetrical three-state models

We consider a non-equilibrium three-state model whose dynamics is Markovian and displays the same symmetry as the three-state Potts model, i.e. the transition rates are invariant under the cyclic permutation of the states. Unlike the Potts model, detailed balance is, in general, not satisfied. The aging and the stationary properties of the model defined on a square lattice are obtained by means of large-scale Monte Carlo simulations. We show that the phase diagram presents a critical line, belonging to the three-state Potts universality class, that ends at a point whose universality class is that of the Voter model. Aging is considered on the critical line, at the Voter point and in the ferromagnetic phase.

Approach to Equilibrium for a Class of Random Quantum Models of Infinite Range

We consider random generalizations of a quantum model of infinite range introduced by Emch and Radin. The generalizations allow a neat extension from the class l (1) of absolutely summable lattice potentials to the optimal class l (2) of square summable potentials first considered by Khanin and Sinai and generalised by van Enter and van Hemmen. The approach to equilibrium in the case of a Gaussian distribution is proved to be faster than for a Bernoulli distribution for both short-range and long-range lattice potentials. While exponential decay to equilibrium is excluded in the nonrandom l (1) case, it is proved to occur for both short and long range potentials for Gaussian distributions, and for potentials of class l (2) in the Bernoulli case. Open problems are discussed.