Simultaneous and sequential transformations

Abstract A new formal kinetics methodology suitable for the situation in which transformations take place simultaneously or sequentially is presented. Based on the distinction between theoretical and experimental quantities, and with the help of the superposition principle, general relationships were obtained to deal with simultaneous and sequential reactions. The equations presented here are able to deal with position-dependent quantities and there is no need to rely on extended volume. They are suitable both for model building, i.e. obtaining expressions for simultaneous or sequential reactions from models of the kinetics of each reaction in isolation, as well as for extracting theoretical information from experimentally measured quantities

Ultracold atoms at unitarity within quantum Monte Carlo

Variational and diffusion quantum Monte Carlo (VMC and DMC) calculations of the properties of the zero-temperature fermionic gas at unitarity are reported. The ratio of the energy of the interacting to the non-interacting gas for a system of 128 particles is calculated to be 0.4517(3) in VMC and 0.4339(1) in the more accurate DMC method. The spherically-averaged pair-correlation functions, momentum densities, and one-body density matrices are very similar in VMC and DMC, but the two-body density matrices and condensate fractions show some differences. Our best estimate of the condensate fraction of 0.51 is a little smaller than values from other quantum Monte Carlo calculations

SIGAME simulations of the [CII], [OI] and [OIII] line emission from star forming galaxies at z ~ 6

Of the almost 40 star forming galaxies at z>~5 (not counting QSOs) observed in [CII] to date, nearly half are either very faint in [CII], or not detected at all, and fall well below expectations based on locally derived relations between star formation rate (SFR) and [CII] luminosity. Combining cosmological zoom simulations of galaxies with SIGAME (SImulator of GAlaxy Millimeter/submillimeter Emission) we have modeled the multi-phased interstellar medium (ISM) and its emission in [CII], [OI] and [OIII], from 30 main sequence galaxies at z~6 with star formation rates ~3-23Msun/yr, stellar masses ~(0.7-8)x10^9Msun, and metallicities ~(0.1-0.4)xZsun. The simulations are able to reproduce the aforementioned [CII]-faintness at z>5, match two of the three existing z>~5 detections of [OIII], and are furthermore roughly consistent with the [OI] and [OIII] luminosity relations with SFR observed for local starburst galaxies. We find that the [CII] emission is dominated by the diffuse ionized gas phase and molecular clouds, which on average contribute ~66% and ~27%, respectively. The molecular gas, which constitutes only ~10% of the total gas mass is thus a more efficient emitter of [CII] than the ionized gas making up ~85% of the total gas mass. A principal component analysis shows that the [CII] luminosity correlates with the star formation activity as well as average metallicity. The low metallicities of our simulations together with their low molecular gas mass fractions can account for their [CII]-faintness, and we suggest these factors may also be responsible for the [CII]-faint normal galaxies observed at these early epochs.Comment: 24 pages, 14 figures. Accepted for publication in the Astrophysical Journa

The role of the Berry Phase in Dynamical Jahn-Teller Systems

The presence/absence of a Berry phase depends on the topology of the manifold of dynamical Jahn-Teller potential minima. We describe in detail the relation between these topological properties and the way the lowest two adiabatic potential surfaces get locally degenerate. We illustrate our arguments through spherical generalizations of the linear T x h and H x h cases, relevant for the physics of fullerene ions. Our analysis allows us to classify all the spherical Jahn-Teller systems with respect to the Berry phase. Its absence can, but does not necessarily, lead to a nondegenerate ground state.Comment: revtex 7 pages, 2 eps figures include

Invariant manifolds and equilibrium states for non-uniformly hyperbolic horseshoes

In this paper we consider horseshoes containing an orbit of homoclinic tangency accumulated by periodic points. We prove a version of the Invariant Manifolds Theorem, construct finite Markov partitions and use them to prove the existence and uniqueness of equilibrium states associated to H\"older continuous potentials.Comment: 33 pages, 6 figure

Quantum Monte Carlo study of the Ne atom and the Ne+ ion

We report all-electron and pseudopotential calculations of the ground-stateenergies of the neutral Ne atom and the Ne+ ion using the variational and diffusion quantum Monte Carlo (DMC) methods. We investigate different levels of Slater-Jastrow trial wave function: (i) using Hartree-Fock orbitals, (ii) using orbitals optimized within a Monte Carlo procedure in the presence of a Jastrow factor, and (iii) including backflow correlations in the wave function. Small reductions in the total energy are obtained by optimizing the orbitals, while more significant reductions are obtained by incorporating backflow correlations. We study the finite-time-step and fixed-node biases in the DMC energy and show that there is a strong tendency for these errors to cancel when the first ionization potential (IP) is calculated. DMC gives highly accurate values for the IP of Ne at all the levels of trial wave function that we have considered

Levy-Nearest-Neighbors Bak-Sneppen Model

We study a random neighbor version of the Bak-Sneppen model, where "nearest neighbors" are chosen according to a probability distribution decaying as a power-law of the distance from the active site, P(x) \sim |x-x_{ac }|^{-\omega}. All the exponents characterizing the self-organized critical state of this model depend on the exponent \omega. As \omega tends to 1 we recover the usual random nearest neighbor version of the model. The pattern of results obtained for a range of values of \omega is also compatible with the results of simulations of the original BS model in high dimensions. Moreover, our results suggest a critical dimension d_c=6 for the Bak-Sneppen model, in contrast with previous claims.Comment: To appear on Phys. Rev. E, Rapid Communication

Low-energy excitations of a linearly Jahn-Teller coupled orbital quintet

The low-energy spectra of the single-mode h x (G+H) linear Jahn-Teller model is studied by means of exact diagonalization. Both eigenenergies and photoemission spectral intensities are computed. These spectra are useful to understand the vibronic dynamics of icosahedral clusters with partly filled orbital quintet molecular shells, for example C60 positive ions.Comment: 14 pages revte

Semiclassical Evolution of Dissipative Markovian Systems

A semiclassical approximation for an evolving density operator, driven by a "closed" hamiltonian operator and "open" markovian Lindblad operators, is obtained. The theory is based on the chord function, i.e. the Fourier transform of the Wigner function. It reduces to an exact solution of the Lindblad master equation if the hamiltonian operator is a quadratic function and the Lindblad operators are linear functions of positions and momenta. Initially, the semiclassical formulae for the case of hermitian Lindblad operators are reinterpreted in terms of a (real) double phase space, generated by an appropriate classical double Hamiltonian. An extra "open" term is added to the double Hamiltonian by the non-hermitian part of the Lindblad operators in the general case of dissipative markovian evolution. The particular case of generic hamiltonian operators, but linear dissipative Lindblad operators, is studied in more detail. A Liouville-type equivariance still holds for the corresponding classical evolution in double phase, but the centre subspace, which supports the Wigner function, is compressed, along with expansion of its conjugate subspace, which supports the chord function. Decoherence narrows the relevant region of double phase space to the neighborhood of a caustic for both the Wigner function and the chord function. This difficulty is avoided by a propagator in a mixed representation, so that a further "small-chord" approximation leads to a simple generalization of the quadratic theory for evolving Wigner functions.Comment: 33 pages - accepted to J. Phys.