Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field

We developed a procedure that combines three complementary computational methodologies to improve the theoretical description of the electronic structure of nickel oxide. The starting point is a Car-Parrinello molecular dynamics simulation to incorporate vibrorotational degrees of freedom into the material model. By means ofcomplete active space self-consistent field second-order perturbation theory (CASPT2) calculations on embedded clusters extracted from the resulting trajectory, we describe localized spectroscopic phenomena on NiO with an efficient treatment of electron correlation. The inclusion of thermal motion into the theoretical description allowsus to study electronic transitions that, otherwise, would be dipole forbidden in the ideal structure and results in a natural reproduction of the band broadening. Moreover, we improved the embedded cluster model by incorporating self-consistently at the complete active space self-consistent field (CASSCF) level a discrete (or direct) reaction field (DRF) in the cluster surroundings. The DRF approach offers an efficient treatment ofelectric response effects of the crystalline embedding to the electronic transitions localized in the cluster. We offer accurate theoretical estimates of the absorption spectrum and the density of states around the Fermi level of NiO, and a comprehensive explanation of the source of the broadening and the relaxation of the charge transferstates due to the adaptation of the environment

A new efficient approach to the direct restricted active space self-consistent field method

An implicitly parallel method for integral-block driven restricted active space self-consistent field (RASSCF) algorithms is presented. The approach is based on a model space representation of the RAS active orbitals with an efficient expansion of the model subspaces. The applicability of the method is demonstrated with a RASSCF investigation of the first two excited states of indole

Transition probabilities and duration analysis among disability states: Some evidence from Spanish data

In this paper we study the disability transition probabilities (as well as the mortalityprobabilities) due to concurrent factors to age such as income, gender and education. Althoughit is well known that ageing and socioeconomic status influence the probability ofcausing functional disorders, surprisingly little attention has been paid to the combined effectof those factors along the individuals' life and how this affects the transition from one degreeof disability to another. The assumption that tomorrow's disability state is only a functionof the today's state is very strong, since disability is a complex variable that depends onseveral other elements than time. This paper contributes into the field in two ways: (1) byattending the distinction between the initial disability level and the process that leads tohis course (2) by addressing whether and how education, age and income differentially affectthe disability transitions. Using a Markov chain discrete model and a survival analysis, weestimate the probability by year and individual characteristics that changes the state of disabilityand the duration that it takes its progression in each case. We find that people withan initial state of disability have a higher propensity to change and take less time to transitfrom different stages. Men do that more frequently than women. Education and incomehave negative effects on transition. Moreover, we consider the disability benefits associatedto those changes along different stages of disability and therefore we offer some clues onthe potential savings of preventive actions that may delay or avoid those transitions. Onpure cost considerations, preventive programs for improvement show higher benefits thanthose for preventing deterioration, and in general terms, those focussing individuals below65 should go first. Finally the trend of disability in Spain seems not to change among yearsand regional differences are not found.

Effects of convection on the removal of the multiplicity of stable states in one-dimensional vertical models

Here I develop a model of a radiative-convective atmosphere with both radiative and convective schemes highly simplified. The atmospheric absorption of radiation at selective wavelengths makes use of constant mass absorption coefficients in finite width spectral bands. The convective regime is introduced by using a prescribed lapse rate in the troposphere. The main novelty of the radiative-convective model developed here is that it is solved without using any angular approximation for the radiation field. The solution obtained in the purely radiation mode (i. e. with convection ignored) leads to multiple equilibria of stable states, being very similar to some results recently found in simple models of planetary atmospheres. However, the introduction of convective processes removes the multiple equilibria of stable states. This shows the importance of taking convective processes into account even for qualitative analyses of planetary atmosphere

Vertically coupled double quantum rings at zero magnetic field

Within local-spin-density functional theory, we have investigated the ¿dissociation¿ of few-electron circular vertical semiconductor double quantum ring artificial molecules at zero magnetic field as a function of interring distance. In a first step, the molecules are constituted by two identical quantum rings. When the rings are quantum mechanically strongly coupled, the electronic states are substantially delocalized, and the addition energy spectra of the artificial molecule resemble those of a single quantum ring in the few-electron limit. When the rings are quantum mechanically weakly coupled, the electronic states in the molecule are substantially localized in one ring or the other, although the rings can be electrostatically coupled. The effect of a slight mismatch introduced in the molecules from nominally identical quantum wells, or from changes in the inner radius of the constituent rings, induces localization by offsetting the energy levels in the quantum rings. This plays a crucial role in the appearance of the addition spectra as a function of coupling strength particularly in the weak coupling limit.

Generalized Schmidt decomposition and classification of three-quantum-bit states

We prove for any pure three-quantum-bit state the existence of local bases which allow one to build a set of five orthogonal product states in terms of which the state can be written in a unique form. This leads to a canonical form which generalizes the two-quantum-bit Schmidt decomposition. It is uniquely characterized by the five entanglement parameters. It leads to a complete classification of the three-quantum-bit states. It shows that the right outcome of an adequate local measurement always erases all entanglement between the other two parties.

K-Rb Fermi-Bose mixtures: Vortex states and sag

We study a confined mixture of bosons and fermions in the quantal degeneracy regime with attractive boson-fermion interaction. We discuss the effect that the presence of vortical states and the displacement of the trapping potentials may have on mixtures near collapse, and investigate the phase stability diagram of the K-Rb mixture in the mean-field approximation supposing in one case that the trapping potentials felt by bosons and fermions are shifted from each other, as it happens in the presence of a gravitational sag, and in another case, assuming that the Bose condensate sustains a vortex state. In both cases, we have obtained an analytical expression for the fermion effective potential when the Bose condensate is in the Thomas-Fermi regime, that can be used to determine the maxima of the Fermionic density. We have numerically checked that the values one obtains for the location of these maxima using the analytical formulas remain valid up to the critical boson and fermion numbers, above which the mixture collapses.

Nonrelativistic bound states at finite temperature. II. Muonic hydrogen

We illustrate how to apply modern effective field-theory techniques and dimensional regularization to factorize the various scales, which appear in QED bound states at finite temperature. We focus here on the muonic hydrogen atom. Vacuum polarization effects make the physics of this atom at finite temperature very close to that of heavy quarkonium states. We comment on the implications of our results for these states in the quark gluon plasma. In particular, we estimate the effects of a finite-charm quark mass in the dissociation temperature of bottomonium.

Numerical signs fos a transition in the 2d Random Field Ising Model at T=0

Intensive numerical studies of exact ground states of the two-dimensional ferromagnetic random field Ising model at T=0, with a Gaussian distribution of fields, are presented. Standard finite size scaling analysis of the data suggests the existence of a transition at ¿c=0.64±0.08. Results are compared with existing theories and with the study of metastable avalanches in the same model.

Massless minimally coupled fields in de Sitter space: O(4)-symmetric states versus de Sitter invariant vacuum

The issue of de Sitter invariance for a massless minimally coupled scalar field is examined. Formally, it is possible to construct a de Sitterinvariant state for this case provided that the zero mode of the field is quantized properly. Here we take the point of view that this state is physically acceptable, in the sense that physical observables can be computed and have a reasonable interpretation. In particular, we use this vacuum to derive a new result: that the squared difference between the field at two points along a geodesic observers spacetime path grows linearly with the observers proper time for a quantum state that does not break de Sitter invariance. Also, we use the Hadamard formalism to compute the renormalized expectation value of the energy-momentum tensor, both in the O(4)-invariant states introduced by Allen and Follaci, and in the de Sitterinvariant vacuum. We find that the vacuum energy density in the O(4)-invariant case is larger than in the de Sitterinvariant case.

Effect of a transverse magnetic field on resonant magnetization tunneling in high-spin molecules

The recent observation of steps at regular intervals of magnetic field in the hysteresis loops of oriented crystals of the spin-10 molecular magnet Mn12O12(CH3COO)16(H2O)4 has been attributed to resonant tunneling between spin states. Here, we investigate the effect on the relaxation rate of applying the magnetic field at an angle with respect to the easy axis of magnetization. We find that the position of the resonances is independent of the transverse component of the field, and is determined solely by the longitudinal component. On the other hand, a transverse field significantly increases the relaxation rate, both on and off resonance. We discuss classical and quantum mechanical interpretations of this effect

Quantum decay of metastable states in small magnetic particles

We present an imaginary-time path-integral study of the problem of quantum decay of a metastable state of a uniaxial magnetic particle placed in the magnetic field at an arbitrary angle. Our findings agree with earlier results of Zaslavskii obtained by mapping the spin Hamiltonian onto a particle Hamiltonian. In the limit of low barrier, weak dependence of the decay rate on the angle is found, except for the field which is almost normal to the anisotropy axis, where the rate is sharply peaked, and for the field approaching the parallel orientation, where the rate rapidly goes to zero. This distinct angular dependence, together with the dependence of the rate on the field strength, provides an independent test for macroscopic spin tunneling.

Neutral atoms in ionic lattices: Excited states of KCl:Ag(0)

The optical-absorption spectrum of a cationic Ag0 atom in a KCl crystal has been studied theoretically by means of a series of cluster models of increasing size. Excitation energies have been determined by means of a multiconfigurational self-consistent field procedure followed by a second-order perturbation correlation treatment. Moreover results obtained within the density-functional framework are also reported. The calculations confirm the assignment of bands I and IV to transitions of the Ag-5s electron into delocalized states with mainly K-4s,4p character. Bands II and III have been assigned to internal transitions on the Ag atom, which correspond to the atomic Ag-4d to Ag-5s transition. We also determine the lowest charge transfer (CT) excitation energy and confirm the assignment of band VI to such a transition. The study of the variation of the CT excitation energy with the Ag-Cl distance R gives additional support to a large displacement of the Cl ions due to the presence of the Ag0 impurity. Moreover, from the present results, it is predicted that on passing to NaCl:Ag0 the CT onset would be out of the optical range while the 5s-5p transition would undergo a redshift of 0.3 eV. These conclusions, which underline the different character of involved orbitals, are consistent with experimental findings. The existence of a CT transition in the optical range for an atom inside an ionic host is explained by a simple model, which also accounts for the differences with the more common 3d systems. The present study sheds also some light on the R dependence of the s2-sp transitions due to s2 ions like Tl+.

Study of D J meson decays to D +π-, D 0π+ and D ∗+π- final states in pp collisions

A study of D +π−, D 0π+ and D ∗+π− final states is performed using pp collision data, corresponding to an integrated luminosity of 1.0 fb−1, collected at a centre-of-mass energy of 7 TeV with the LHCb detector. The D 1(2420)0 resonance is observed in the D ∗+π− final state and the D∗2(2460) resonance is observed in the D +π−, D 0π+ and D ∗+π− final states. For both resonances, their properties and spin-parity assignments are obtained. In addition, two natural parity and two unnatural parity resonances are observed in the mass region between 2500 and 2800 MeV. Further structures in the region around 3000 MeV are observed in all the D ∗+π−, D +π− and D 0π+ final states.

Theory of surface noise under Coulomb correlations between carriers and surface states

We present a theory of the surface noise in a nonhomogeneous conductive channel adjacent to an insulating layer. The theory is based on the Langevin approach which accounts for the microscopic sources of fluctuations originated from trapping¿detrapping processes at the interface and intrachannel electron scattering. The general formulas for the fluctuations of the electron concentration, electric field as well as the current-noise spectral density have been derived. We show that due to the self-consistent electrostatic interaction, the current noise originating from different regions of the conductive channel appears to be spatially correlated on the length scale correspondent to the Debye screening length in the channel. The expression for the Hooge parameter for 1/f noise, modified by the presence of Coulomb interactions, has been derived