Canonical quantum potential scattering theory

A new formulation of potential scattering in quantum mechanics is developed using a close structural analogy between partial waves and the classical dynamics of many non-interacting fields. Using a canonical formalism we find nonlinear first-order differential equations for the low-energy scattering parameters such as scattering length and effective range. They significantly simplify typical calculations, as we illustrate for atom-atom and neutron-nucleus scattering systems. A generalization to charged particle scattering is also possible.

Hydrodynamics: Fluctuating initial conditions and two-particle correlations

Event-by-event hydrodynamics (or hydrodynamics with fluctuating initial conditions) has been developed in the past few years. Here we discuss how it may help to understand the various structures observed in two-particle correlations. (C) 2010 Elsevier B.V. All rights reserved.

Dispersion and uncertainty in multislit matter wave diffraction

We show that single and multislit experiments involving matter waves may be constructed to assess dispersively generated correlations between the position and momentum of a single free particle. These correlations give rise to position dependent phases which develop dynamically as a result of dispersion and may play an important role in the interference patterns. To the extent that initial transverse coherence is preserved throughout the proposed diffraction setup, such interference patterns are noticeably different from those of a classical dispersion free wave. (c) 2007 Published by Elsevier B.V.

Classical simulation of deposition of thiophene oligomers on TiO(2)-anatase: Relevance of long-range electrostatic interactions

We performed classical molecular dynamics simulations of the vapor-deposition of alpha-T4 oligomers on the TiO(2)-anatase (101) surface, comparing different sets of charges associated with the atoms of the model. The potential energy surfaces for alpha-T4 and TiO(2) were described by re-parametrizations of the Universal force field with charges given by the charge equilibration (QEq) scheme, or with fixed charges obtained by an ab initio method using the Hirshfeld partition. The two sets of charges lead to completely different results for the interface formation, and for the characteristics of the organic film, with a clearly defined alpha-T4 contact layer in the QEq case, and a more homogeneous molecular distribution when using Hirshfeld charges. The main reason for the discrepancy was found to be the incorrect charge assignment given by QEq to the sulfur and alpha-carbon atoms in thiophenes, and highlight the relevance of long-range interactions in the organization of molecular films. (C) 2009 Elsevier B.V. All rights reserved.

Pseudoclassical description of scalar particle in non-abelian background and path-integral representations

Path-integral representations for a scalar particle propagator in non-Abelian external backgrounds are derived. To this aim, we generalize the procedure proposed by Gitman and Schvartsman of path-integral construction to any representation of SU(N) given in terms of antisymmetric generators. And for arbitrary representations of SU(N), we present an alternative construction by means of fermionic coherent states. From the path-integral representations we derive pseudoclassical actions for a scalar particle placed in non-Abelian backgrounds. These actions are classically analyzed and then quantized to prove their consistency.

Path integral representations in noncommutative quantum mechanics and noncommutative version of Berezin-Marinov action

It is known that the actions of field theories on a noncommutative space-time can be written as some modified (we call them theta-modified) classical actions already on the commutative space-time (introducing a star product). Then the quantization of such modified actions reproduces both space-time noncommutativity and the usual quantum mechanical features of the corresponding field theory. In the present article, we discuss the problem of constructing theta-modified actions for relativistic QM. We construct such actions for relativistic spinless and spinning particles. The key idea is to extract theta-modified actions of the relativistic particles from path-integral representations of the corresponding noncommutative field theory propagators. We consider the Klein-Gordon and Dirac equations for the causal propagators in such theories. Then we construct for the propagators path-integral representations. Effective actions in such representations we treat as theta-modified actions of the relativistic particles. To confirm the interpretation, we canonically quantize these actions. Thus, we obtain the Klein-Gordon and Dirac equations in the noncommutative field theories. The theta-modified action of the relativistic spinning particle is just a generalization of the Berezin-Marinov pseudoclassical action for the noncommutative case.

Radiative capture of nucleons at astrophysical energies with single-particle states

Radiative capture of nucleons at energies of astrophysical interest is one of the most important processes for nucleosynthesis. The nucleon capture can occur either by a compound nucleus reaction or by a direct process. The compound reaction cross sections are usually very small, especially for light nuclei. The direct capture proceeds either via the formation of a single-particle resonance or a non-resonant capture process. In this work we calculate radiative capture cross sections and astrophysical S-factors for nuclei in the mass region A < 20 using single-particle states. We carefully discuss the parameter fitting procedure adopted in the simplified two-body treatment of the capture process. Then we produce a detailed list of cases for which the model works well. Useful quantities, such as spectroscopic factors and asymptotic normalization coefficients, are obtained and compared to published data. (C) 2010 Elsevier Inc. All rights reserved.

Semiclassical and quantum motions on the non-commutative plane

We study the canonical and the coherent state quantizations of a particle moving in a magnetic field on the non-commutative plane. Using a theta-modified action, we perform the canonical quantization and analyze the gauge dependence of the theory. We compare coherent states quantizations obtained through Malkin-Man`ko states and circular squeezed states. The relation between these states and the ""classical"" trajectories is investigated, and we present numerical explorations of some semiclassical quantities. (C) 2009 Elsevier B.V. All rights reserved.

Classical strings in AdS(4) x CP(3) with three angular momenta

In this paper, rotating strings in three directions of AdS(4) x CP(3) geometry are studied; its divergent energy limit, and conserved charges are also determined. An interpretation of these configurations as either giant magnons or spiky strings is discussed.

Magnetic Hyperthermia With Fe(3)O(4) Nanoparticles: The Influence of Particle Size on Energy Absorption

We have studied the magnetic and power absorption properties of a series of magnetic nanoparticles (MNPs) of Fe(3)O(4) with average sizes < d > ranging from 3 to 26 rim. Heating experiments as a function of particle size revealed a strong increase in the specific power absorption (SPA) values for particles with < d > = 25-30 mn. On the other side saturation magnetization M(s) values of these MNPs remain essentially constant for particles with < d > above 10 rim, suggesting that the absorption mechanism is not determined by Ms. The largest SPA value obtained was 130 W/g, corresponding to a bimodal particle distribution with average size values of 17 and 26 nm.

Number of particle creation and decoherence in the nonideal dynamical Casimir effect at finite temperature

In this work we investigate the dynamical Casimir effect in a nonideal cavity by deriving an effective Hamiltonian. We first compute a general expression for the average number of particle creation, applicable for any law of motion of the cavity boundary, under the only restriction of small velocities. We also compute a general expression for the linear entropy of an arbitrary state prepared in a selected mode, also applicable for any law of motion of a slow moving boundary. As an application of our results we have analyzed both the average number of particle creation and linear entropy within a particular oscillatory motion of the cavity boundary. On the basis of these expressions we develop a comprehensive analysis of the resonances in the number of particle creation in the nonideal dynamical Casimir effect. We also demonstrate the occurrence of resonances in the loss of purity of the initial state and estimate the decoherence times associated with these resonances. Since our results were obtained in the framework of the perturbation theory, they are restricted, under resonant conditions, to a short-time approximation. (C) 2009 Elsevier Inc. All rights reserved.

Action of the gravitational field on the dynamical Casimir effect

In this paper, we analyze the action of the gravitational field on the dynamical Casimir effect. We consider a massless scalar field confined in a cuboid cavity placed in a gravitational field described by a static and diagonal metric. With one of the plane mirrors of the cavity allowed to move, we compute the average number of particles created inside the cavity by means of the Bogoliubov coefficients computed through perturbative expansions. We apply our result to the case of an oscillatory motion of the mirror, assuming a weak gravitational field described by the Schwarzschild metric. The regime of parametric amplification is analyzed in detail, demonstrating that our computed result for the mean number of particles created agrees with specific associated cases in the literature. Our results, obtained in the framework of the perturbation theory, are restricted, under resonant conditions, to a short-time limit.

Tightened Lieb-Oxford Bound for Systems of Fixed Particle Number

The Lieb-Oxford bound is a constraint upon approximate exchange-correlation functionals. We explore a nonempirical tightening of that bound in both universal and electron number-dependent form. The test functional is PBE. Regarding both atomization energies (slightly worsened) and bond lengths (slightly improved), we find the PBE functional to be remarkably insensitive to the value of the Lieb-Oxford bound. This both rationalizes the use of the original Lieb-Oxford constant in PBE and suggests that enhancement factors more sensitive to sharpened constraints await discovery.

Classical and hologram QSAR studies on a series of inhibitors of trypanosomatid Glyceraldehyde-3-Phosphate Dehydrogenase

Leishmaniasis and trypanosomiasis are major causes of morbidity and mortality in both tropical and subtropical regions of the world. The current available drugs are limited, ineffective, and require long treatment regimens. Due to the high dependence of trypanosomatids on glycolysis as a source of energy, some glycolytic enzymes have been identified as attractive targets for drug design. In the present work, classical Two-Dimensional Quantitative Structure -Activity Relationships (2D QSAR) and Hologram QSAR (HQSAR) studies were performed on a series of adenosine derivatives as inhibitors of Leishmania mexicana Glyceraldehyde-3-Phosphate Dehydrogenase (LmGAPDH). Significant correlation coefficients (classical QSAR, r(2)=0.83 and q(2) =0.81; HQSAR, r(2)=0.91 and q(2) =0.86) were obtained for the 56 training set compounds, indicating the potential of the models for untested compounds. The models were then externally validated using a test set of 14 structurally related compounds and the predicted values were in good agreement with the experimental results (classical QSAR, r(pred)(2) = 0.94; HQSAR, r(pred)(2) = 0.92).

Fragment-based and classical quantitative structure-activity relationships for a series of hydrazides as antituberculosis agents

Worldwide, tuberculosis (TB) is the leading cause of death among curable infectious diseases. Multidrug-resistant Mycobacterium tuberculosis is an emerging problem of great importance to public health, and there is an urgent need for new anti-TB drugs. In the present work, classical 2D quantitative structure-activity relationships (QSAR) and hologram QSAR (HQSAR) studies were performed on a training set of 91 isoniazid derivatives. Significant statistical models (classical QSAR, q(2) = 0.68 and r(2) = 0.72; HQSAR, q(2) = 0.63 and r(2) = 0.86) were obtained, indicating their consistency for untested compounds. The models were then used to evaluate an external test set containing 24 compounds which were not included in the training set, and the predicted values were in good agreement with the experimental results (HQSAR, r(pred)(2) = 0.87; classical QSAR, r(pred)(2) = 0.75).