A general implementation framework for tabled CLP

This paper describes a framework to combine tabling evalua- tion and constraint logic programming (TCLP). While this combination has been studied previously from a theoretical point of view and some implementations exist, they either suffer from a lack of efficiency, flex- ibility, or generality, or have inherent limitations with respect to the programs they can execute to completion (either with success or fail- ure). Our framework addresses these issues directly, including the ability to check for answer / call entailment, which allows it to terminate in more cases than other approaches. The proposed framework is experimentally compared with existing solutions in order to provide evidence of the mentioned advantages

Two-level system with a thermally fluctuating transfer matrix element: Application to the problem of DNA charge transfer

Charge transfer along the base-pair stack in DNA is modeled in terms of thermally-assisted tunneling between adjacent base pairs. Central to our approach is the notion that tunneling between fluctuating pairs is rate-limited by the requirement of their optimal alignment. We focus on this aspect of the process by modeling two adjacent base pairs in terms of a classical damped oscillator subject to thermal fluctuations as described by a Fokker-Planck equation. We find that the process is characterized by two time scales, a result that is in accord with experimental findings.Comment: original file is revtex4, 10 pages, three eps figure

Polarons with a twist

We consider a polaron model where molecular \emph{rotations} are important. Here, the usual hopping between neighboring sites is affected directly by the electron-phonon interaction via a {\em twist-dependent} hopping amplitude. This model may be of relevance for electronic transport in complex molecules and polymers with torsional degrees of freedom, such as DNA, as well as in molecular electronics experiments where molecular twist motion is significant. We use a tight-binding representation and find that very different polaronic properties are already exhibited by a two-site model -- these are due to the nonlinearity of the restoring force of the twist excitations, and of the electron-phonon interaction in the model. In the adiabatic regime, where electrons move in a {\em low}-frequency field of twisting-phonons, the effective splitting of the energy levels increases with coupling strength. The bandwidth in a long chain shows a power-law suppression with coupling, unlike the typical exponential dependence due to linear phonons.Comment: revtex4 source and one eps figur

Rate-equation calculations of the current flow through two-site molecular device and DNA-based junction

Here we present the calculations of incoherent current flowing through the two-site molecular device as well as the DNA-based junction within the rate-equation approach. Few interesting phenomena are discussed in detail. Structural asymmetry of two-site molecule results in rectification effect, which can be neutralized by asymmetric voltage drop at the molecule-metal contacts due to coupling asymmetry. The results received for poly(dG)-poly(dC) DNA molecule reveal the coupling- and temperature-independent saturation effect of the current at high voltages, where for short chains we establish the inverse square distance dependence. Besides, we document the shift of the conductance peak in the direction to higher voltages due to the temperature decrease.Comment: 12 pages, 6 figure

Electronic localization at mesoscopic length scales: different definitions of localization and contact effects in a heuristic DNA model

In this work we investigate the electronic transport along model DNA molecules using an effective tight-binding approach that includes the backbone on site energies. The localization length and participation number are examined as a function of system size, energy dependence, and the contact coupling between the leads and the DNA molecule. On one hand, the transition from an diffusive regime to a localized regime for short systems is identified, suggesting the necessity of a further length scale revealing the system borders sensibility. On the other hand, we show that the lenght localization and participation number, do not depended of system size and contact coupling in the thermodynamic limit. Finally we discuss possible length dependent origins for the large discrepancies among experimental results for the electronic transport in DNA sample

REPORT ON THE 2020 ICCAT WORKSHOP ON SMALL TUNAS BIOLOGY STUDIES FOR GROWTH AND REPRODUCTION.

SUMMARY This report describes the 2020 ICCAT workshop on small tunas biology studies for growth and reproduction, hosted by the Instituto Español de Oceanografía, Málaga, Spain. The major objectives of the workshop were: 1) starting the creation of ageing and reproduction reference sets and, 2) providing more training for the ongoing sample collection and processing to the teams involved in these studies. As approved by the SCRS in 2017, the Small Tuna Species Group intersessional meeting decided to prioritize the collection of biological samples aiming at growth, maturity and stock structure studies on three species: little tunny (Euthynnus alletteratus), Atlantic Bonito (Sarda sarda) and wahoo (Acanthocybium solandri), based on their economic importance and the lack of knowledge on their biology. This work will contribute to the next major advance in the assessment of these three species. RÉSUMÉ Le présent rapport décrit l'atelier de l’ICCAT tenu en 2020 sur les études de la biologie des thonidés mineurs pour la croissance et la reproduction, organisé par l'Instituto Español de Oceanografía, à Malaga, en Espagne. Les principaux objectifs de l'atelier étaient les suivants : 1) commencer à créer des ensembles de référence sur la détermination de l’âge et la reproduction et 2) fournir une formation plus poussée sur la collecte et le traitement des échantillons aux équipes participant à ces études. Tel qu’approuvé par le SCRS en 2017, lors de la réunion intersessions du Groupe d'espèces sur les thonidés mineurs, il a été décidé de donner la priorité à la collecte d'échantillons biologiques visant à étudier la croissance, la maturité et la structure des stocks de trois espèces : la thonine commune (Euthynnus alletteratus), la bonite à dos rayé (Sarda) et le thazard-bâtard (Acanthocybium solandri), sur la base de leur importance économique et des connaissances lacunaires sur leur biologie. Ces travaux contribueront à la prochaine grande avancée dans l'évaluation de ces trois espèces. RESUMEN Este informe describe el taller de ICCAT de 2020 sobre estudios de biología de pequeños túnidos para crecimiento y reproducción, acogido por el Instituto Español de Oceanografía en Málaga, España. Los principales objetivos del taller eran: 1) empezar la creación de conjuntos de referencia de determinación de la edad y reproducción y 2) facilitar más formación a los equipos involucrados en estos estudios para la recopilación de muestras y procesamiento en curso. Como aprobó el SCRS en 2017, en la Reunión intersesiones del Grupo de especies de pequeños túnidos se decidió priorizar la recopilación de muestras biológicas con miras a estudios de crecimiento, madurez y estructura del stock de tres especies: bacoreta (Euthynnus alletteratus), bonito (Sarda sarda) y peto (Acanthocybium solandri), basándose en su importancia económica y la falta de conocimientos sobre su biología. Este trabajo contribuirá a avanzar en la próxima evaluación de estas tres especies.Versión del edito

Tight-binding parameters for charge transfer along DNA

We systematically examine all the tight-binding parameters pertinent to charge transfer along DNA. The $\pi$ molecular structure of the four DNA bases (adenine, thymine, cytosine, and guanine) is investigated by using the linear combination of atomic orbitals method with a recently introduced parametrization. The HOMO and LUMO wavefunctions and energies of DNA bases are discussed and then used for calculating the corresponding wavefunctions of the two B-DNA base-pairs (adenine-thymine and guanine-cytosine). The obtained HOMO and LUMO energies of the bases are in good agreement with available experimental values. Our results are then used for estimating the complete set of charge transfer parameters between neighboring bases and also between successive base-pairs, considering all possible combinations between them, for both electrons and holes. The calculated microscopic quantities can be used in mesoscopic theoretical models of electron or hole transfer along the DNA double helix, as they provide the necessary parameters for a tight-binding phenomenological description based on the $\pi$ molecular overlap. We find that usually the hopping parameters for holes are higher in magnitude compared to the ones for electrons, which probably indicates that hole transport along DNA is more favorable than electron transport. Our findings are also compared with existing calculations from first principles.Comment: 15 pages, 3 figures, 7 table

A first-principles approach to electrical transport in atomic-scale nanostructures

We present a first-principles numerical implementation of Landauer formalism for electrical transport in nanostructures characterized down to the atomic level. The novelty and interest of our method lies essentially on two facts. First of all, it makes use of the versatile Gaussian98 code, which is widely used within the quantum chemistry community. Secondly, it incorporates the semi-infinite electrodes in a very generic and efficient way by means of Bethe lattices. We name this method the Gaussian Embedded Cluster Method (GECM). In order to make contact with other proposed implementations, we illustrate our technique by calculating the conductance in some well-studied systems such as metallic (Al and Au) nanocontacts and C-atom chains connected to metallic (Al and Au) electrodes. In the case of Al nanocontacts the conductance turns out to be quite dependent on the detailed atomic arrangement. On the contrary, the conductance in Au nanocontacts presents quite universal features. In the case of C chains, where the self-consistency guarantees the local charge transfer and the correct alignment of the molecular and electrode levels, we find that the conductance oscillates with the number of atoms in the chain regardless of the type of electrode. However, for short chains and Al electrodes the even-odd periodicity is reversed at equilibrium bond distances.Comment: 14 pages, two-column format, submitted to PR