Self-consistent quantum effects in the quark meson coupling model

We derive the equation of state of nuclear matter for the quark-meson coupling model taking into account quantum fluctuations of the σ meson as well as vacuum polarization effects for the nucleons. This model incorporates explicitly quark degrees of freedom with quarks coupled to the scalar and vector mesons. Quantum fluctuations lead to a softer equation of state for nuclear matter giving a lower value of incompressibility than would be reached without quantum effects. The in-medium nucleon and σ-meson masses are also calculated in a self-consistent manner. The spectral function of the σ meson is calculated and the σ mass has the value increased with respect to the purely classical approximation at high densities.

A novel self consistent calculation approach for the capacitance-voltage characteristics of semiconductor quantum wire transistors based on a split-gate configuration

Purpose - The purpose of this paper is to develop an efficient numerical algorithm for the self-consistent solution of Schrodinger and Poisson equations in one-dimensional systems. The goal is to compute the charge-control and capacitance-voltage characteristics of quantum wire transistors. Design/methodology/approach - The paper presents a numerical formulation employing a non-uniform finite difference discretization scheme, in which the wavefunctions and electronic energy levels are obtained by solving the Schrodinger equation through the split-operator method while a relaxation method in the FTCS scheme ("Forward Time Centered Space") is used to solve the two-dimensional Poisson equation. Findings - The numerical model is validated by taking previously published results as a benchmark and then applying them to yield the charge-control characteristics and the capacitance-voltage relationship for a split-gate quantum wire device. Originality/value - The paper helps to fulfill the need for C-V models of quantum wire device. To do so, the authors implemented a straightforward calculation method for the two-dimensional electronic carrier density n(x,y). The formulation reduces the computational procedure to a much simpler problem, similar to the one-dimensional quantization case, significantly diminishing running time.

Self-consistent numerical dispersion relation of the ablative Rayleigh-Taylor instability of double ablation fronts in inertial confinement fusion

The linear stability analysis of accelerated double ablation fronts is carried out numerically with a self-consistent approach. Accurate hydrodynamic profiles are taken into account in the theoretical model by means of a fitting parameters method using 1D simulation results. Numerical dispersión relation is compared to an analytical sharp boundary model [Yan˜ez et al., Phys. Plasmas 18, 052701 (2011)] showing an excellent agreement for the radiation dominated regime of very steep ablation fronts, and the stabilization due to smooth profiles. 2D simulations are presented to validate the numerical self-consistent theory.

Self-consistent resonance absorption with two layer profile steepening

Resonance absorption of p-polarized light, incident at angle 6 on a flowing, stratified plasma, is analyzed; profile steepening within (i) a layer around the turning point, and (ii) a thinner,embedded sublayer at the critical surface is taken into account self-consistently. The entire steepened region is taken as collisionless and isothermal. The structure of the main layer shows a variety of regimes, depending on how the flow crosses a sonic point. The structure of the sublayer is also determined; it is entirely subsonic (with no wave breaking) for a well-defined,broad parameter range. Density changes across both layer and sublayer, and fractional absorption, are given in terms of [(wavelength)2 Xintensity/temperature], and (temperature/mec2). The flow outside the double structure is also analyzed for particular conditions.

Self-consistent, nonlocal electron heat flux at arbitrary ion charge number

A single, nonlocal expression for the electron heat flux, which closely reproduces known results at high and low ion charge number 2, and “exact” results for the local limit at all 2, is derived by solving the kinetic equation in a narrow, tail-energy range. The solution involves asymptotic expansions of Bessel functions of large argument, and (Z-dependent)order above or below it, corresponding to the possible parabolic or hyperbolic character of the kinetic equation; velocity space diffusion in self-scattering is treated similarly to isotropic thermalization of tail energies in large Z analyses. The scale length H characterizing nonlocal effects varies with Z, suggesting an equal dependence of any ad hoc flux limiter. The model is valid for all H above the mean-free path for thermal electrons.

Self-consistent relativistic band structure of the CH3NH3PbI3 perovskite

The electronic structure and properties of the orthorhombic phase of the CH 3 NH 3 PbI 3 perovskite are computed with density functional theory. The structure, optimized using a van der Waals functional, reproduces closely the unit cell volume. The experimental band gap is reproduced accurately by combining spin-orbit effects and a hybrid functional in which the fraction of exact exchange is tuned self-consistently to the optical dielectric constant. Including spin-orbit coupling strongly reduces the anisotropy of the effective mass tensor, predicting a low electron effective mass in all crystal directions. The computed binding energy of the unrelaxed exciton agrees with experimental data, and the values found imply a fast exciton dissociation at ambient temperature. Also polaron masses for the separated carriers are estimated. The values of all these parameters agree with recent indications that fast dynamics and large carrier diffusion lengths are key in the high photovoltaic efficiencies shown by these materials.

Self-consistent theory of atomic Fermi gases with a Feshbach resonance at the superfluid transition

A self-consistent theory is derived to describe the BCS-Bose-Einstein-condensate crossover for a strongly interacting Fermi gas with a Feshbach resonance. In the theory the fluctuation of the dressed molecules, consisting of both preformed Cooper pairs and bare Feshbach molecules, has been included within a self-consistent T-matrix approximation, beyond the Nozieres and Schmitt-Rink strategy considered by Ohashi and Griffin. The resulting self-consistent equations are solved numerically to investigate the normal-state properties of the crossover at various resonance widths. It is found that the superfluid transition temperature T-c increases monotonically at all widths as the effective interaction between atoms becomes more attractive. Furthermore, a residue factor Z(m) of the molecule's Green function and a complex effective mass have been determined to characterize the fraction and lifetime of Feshbach molecules at T-c. Our many-body calculations of Z(m) agree qualitatively well with recent measurments of the gas of Li-6 atoms near the broad resonance at 834 G. The crossover from narrow to broad resonances has also been studied.

Towards the in silico identification of class II restricted T-cell epitopes:a partial least squares iterative self-consistent algorithm for affinity prediction

Motivation: The immunogenicity of peptides depends on their ability to bind to MHC molecules. MHC binding affinity prediction methods can save significant amounts of experimental work. The class II MHC binding site is open at both ends, making epitope prediction difficult because of the multiple binding ability of long peptides. Results: An iterative self-consistent partial least squares (PLS)-based additive method was applied to a set of 66 pep- tides no longer than 16 amino acids, binding to DRB1*0401. A regression equation containing the quantitative contributions of the amino acids at each of the nine positions was generated. Its predictability was tested using two external test sets which gave r pred =0.593 and r pred=0.655, respectively. Furthermore, it was benchmarked using 25 known T-cell epitopes restricted by DRB1*0401 and we compared our results with four other online predictive methods. The additive method showed the best result finding 24 of the 25 T-cell epitopes. Availability: Peptides used in the study are available from http://www.jenner.ac.uk/JenPep. The PLS method is available commercially in the SYBYL molecular modelling software package. The final model for affinity prediction of peptides binding to DRB1*0401 molecule is available at http://www.jenner.ac.uk/MHCPred. Models developed for DRB1*0101 and DRB1*0701 also are available in MHC- Pred

Páros összehasonlításon alapuló pontozási eljárások monotonitása: önkonzisztencia és önkonzisztens monotonitás. Adalékok a pontozási eljárások axiomatikus tárgyalásához = Monotonicity of paired comparison-based ranking methods: self-consistency and self-consistent monotonicity. Contributions to an axiomatic analysis of scoring methods

A cikk a páros összehasonlításokon alapuló pontozási eljárásokat tárgyalja axiomatikus megközelítésben. A szakirodalomban számos értékelő függvényt javasoltak erre a célra, néhány karakterizációs eredmény is ismert. Ennek ellenére a megfelelő módszer kiválasztása nem egy-szerű feladat, a különböző tulajdonságok bevezetése elsősorban ebben nyújthat segítséget. Itt az összehasonlított objektumok teljesítményén érvényesülő monotonitást tárgyaljuk az önkonzisztencia és önkonzisztens monotonitás axiómákból kiindulva. Bemutatásra kerülnek lehetséges gyengítéseik és kiterjesztéseik, illetve egy, az irreleváns összehasonlításoktól való függetlenséggel kapcsolatos lehetetlenségi tétel is. A tulajdonságok teljesülését három eljárásra, a klasszikus pontszám eljárásra, az ezt továbbfejlesztő általánosított sorösszegre és a legkisebb négyzetek módszerére vizsgáljuk meg, melyek mindegyike egy lineáris egyenletrendszer megoldásaként számítható. A kapott eredmények új szempontokkal gazdagítják a pontozási eljárás megválasztásának kérdését. _____ The paper provides an axiomatic analysis of some scoring procedures based on paired comparisons. Several methods have been proposed for these generalized tournaments, some of them have been also characterized by a set of properties. The choice of an appropriate method is supported by a discussion of their theoretical properties. In the paper we focus on the connections of self-consistency and self-consistent-monotonicity, two axioms based on the comparisons of object's performance. The contradiction of self-consistency and independence of irrel-evant matches is revealed, as well as some possible reductions and extensions of these properties. Their satisfiability is examined through three scoring procedures, the score, generalised row sum and least squares methods, each of them is calculated as a solution of a system of linear equations. Our results contribute to the problem of finding a proper paired comparison based scoring method.

Progenitor-Dependent Explosion Dynamics in Self-Consistent, Axisymmetric Simulations of Neutrino-Driven Core-Collapse Supernovae

We present self-consistent, axisymmetric core-collapse supernova simulations performed with the Prometheus-Vertex code for 18 pre-supernova models in the range of 11–28 M ⊙, including progenitors recently investigated by other groups. All models develop explosions, but depending on the progenitor structure, they can be divided into two classes. With a steep density decline at the Si/Si–O interface, the arrival of this interface at the shock front leads to a sudden drop of the mass-accretion rate, triggering a rapid approach to explosion. With a more gradually decreasing accretion rate, it takes longer for the neutrino heating to overcome the accretion ram pressure and explosions set in later. Early explosions are facilitated by high mass-accretion rates after bounce and correspondingly high neutrino luminosities combined with a pronounced drop of the accretion rate and ram pressure at the Si/Si–O interface. Because of rapidly shrinking neutron star radii and receding shock fronts after the passage through their maxima, our models exhibit short advection timescales, which favor the efficient growth of the standing accretion-shock instability. The latter plays a supportive role at least for the initiation of the re-expansion of the stalled shock before runaway. Taking into account the effects of turbulent pressure in the gain layer, we derive a generalized condition for the critical neutrino luminosity that captures the explosion behavior of all models very well. We validate the robustness of our findings by testing the influence of stochasticity, numerical resolution, and approximations in some aspects of the microphysics.

The electronic states of SeF: A reinterpretation of the chemiluminescent emission of the reaction of selenium with fluorine

The low-lying doublet and quartet electronic states of the species SeF correlating with the first dissociation channel are investigated theoretically at a high-level of electronic correlation treatment, namely, the complete active space self-consistent field/multireference single and double excitations configuration interaction (CASSCF/MRSDCI) using a quintuple-zeta quality basis set including a relativistic effective core potential for the selenium atom. Potential energy curves for (Lambda+S) states and the corresponding spectroscopic properties are derived that allows for an unambiguous assignment of the only spectrum known experimentally as due to a spin-forbidden X (2)Pi-a (4)Sigma(-) transition, and not a A (2)Pi-X (2)Pi transition as assumed so far. For the bound excited doublets, yet unknown experimentally, this study is the first theoretical characterization of their spectroscopic properties. Also the spin-orbit coupling constant function for the X (2)Pi state is derived as well as the spin-orbit coupling matrix element between the X (2)Pi and a (4)Sigma(-) states. Dipole moment functions and vibrationally averaged dipole moments show SeF to be a very polar species. An overview of the lowest-lying spin-orbit (Omega) states completes this description. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3426315]

QED and relativistic corrections in superheavy elements

In this paper we review the different relativistic and QED contributions to energies, ionic radii, transition probabilities and Landé g-factors in super-heavy elements, with the help of the MultiConfiguration Dirac-Fock method (MCDF). The effects of taking into account the Breit interaction to all orders by including it in the self-consistent field process are demonstrated. State of the art radiative corrections are included in the calculation and discussed. We also study the non-relativistic limit of MCDF calculation and find that the non-relativistic offset can be unexpectedly large.

Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry

A new practical method to generate a subspace of active coordinates for quantum dynamics calculations is presented. These reduced coordinates are obtained as the normal modes of an analytical quadratic representation of the energy difference between excited and ground states within the complete active space self-consistent field method. At the Franck-Condon point, the largest negative eigenvalues of this Hessian correspond to the photoactive modes: those that reduce the energy difference and lead to the conical intersection; eigenvalues close to 0 correspond to bath modes, while modes with large positive eigenvalues are photoinactive vibrations, which increase the energy difference. The efficacy of quantum dynamics run in the subspace of the photoactive modes is illustrated with the photochemistry of benzene, where theoretical simulations are designed to assist optimal control experiments

A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling

We have implemented our new procedure for computing Franck-Condon factors utilizing vibrational configuration interaction based on a vibrational self-consistent field reference. Both Duschinsky rotations and anharmonic three-mode coupling are taken into account. Simulations of the first ionization band of Cl O2 and C4 H4 O (furan) using up to quadruple excitations in treating anharmonicity are reported and analyzed. A developer version of the MIDASCPP code was employed to obtain the required anharmonic vibrational integrals and transition frequencies

Dielectric formulation for Many-Particle Systems with General Interactions

An extension of the self-consistent field approach formulation by Cohen in the preceding paper is proposed in order to include the most general kind of two-body interactions, i.e., interactions depending on position, momenta, spin, isotopic spin, etc. The dielectric function is replaced by a dielectric matrix. The evaluation of the energies involves the computation of a matrix inversion and trace.