Low energy electron scattering from DNA and RNA bases: shape resonances and radiation damage

Calculations are carried out to determine elastic scattering cross sections and resonance energies for low energy electron impact on uracil and on each of the DNA bases (thymine, cytosine, adenine, guanine), for isolated molecules in their equilibrium geometry. Our calculations are compared with available theory and experiment. We also attempt to correlate this information with experimental dissociation patterns through an analysis of the temporary anion structures that are formed by electron capture in shape resonances.Comment: 20 pages, 12 figures, submitted to J. Chem. Phy

Design and Implementation of a Measurement-Based Policy-Driven Resource Management Framework For Converged Networks

This paper presents the design and implementation of a measurement-based QoS and resource management framework, CNQF (Converged Networks QoS Management Framework). CNQF is designed to provide unified, scalable QoS control and resource management through the use of a policy-based network management paradigm. It achieves this via distributed functional entities that are deployed to co-ordinate the resources of the transport network through centralized policy-driven decisions supported by measurement-based control architecture. We present the CNQF architecture, implementation of the prototype and validation of various inbuilt QoS control mechanisms using real traffic flows on a Linux-based experimental test bed.Comment: in Ictact Journal On Communication Technology: Special Issue On Next Generation Wireless Networks And Applications, June 2011, Volume 2, Issue 2, Issn: 2229-6948(Online

Density-density functionals and effective potentials in many-body electronic structure calculations

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We focus on diffusion quantum Monte Carlo applications that require trial wave functions with optimal Fermion nodes. The theory is extensible and can be used to understand current practices in several electronic structure methods within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials for accurate calculations of the properties of real materials, but also cautions on the limits of their applicability. The concepts are tested and validated with a near-analytic model.Comment: five figure

Ecdysteroids: A novel class of anabolic agents?

Increasing numbers of dietary supplements with ecdysteroids are marketed as “natural anabolic agents”. Results of recent studies suggested that their anabolic effect is mediated by estrogen receptor (ER) binding. Within this study the anabolic potency of ecdysterone was compared to well characterized anabolic substances. Effects on the fiber sizes of the soleus muscle in rats as well the diameter of C2C12 derived myotubes were used as biological readouts. Ecdysterone exhibited a strong hypertrophic effect on the fiber size of rat soleus muscle that was found even stronger compared to the test compounds metandienone (dianabol), estradienedione (trenbolox), and SARM S 1, all administered in the same dose (5 mg/kg body weight, for 21 days). In C2C12 myotubes ecdysterone (1 µM) induced a significant increase of the diameter comparable to dihydrotestosterone (1 µM) and IGF 1 (1.3 nM). Molecular docking experiments supported the ERβ mediated action of ecdysterone. To clarify its status in sports, ecdysterone should be considered to be included in the class “S1.2 Other Anabolic Agents” of the list of prohibited substances of the World Anti-Doping Agency

Exact results for a charged, harmonically trapped quantum gas at arbitrary temperature and magnetic field strength

An analytical expression for the first-order density matrix of a charged, two-dimensional, harmonically confined quantum gas, in the presence of a constant magnetic field is derived. In contrast to previous results available in the literature, our expressions are exact for any temperature and magnetic field strength. We also present a novel factorization of the Bloch density matrix in the form of a simple product with a clean separation of the zero-field and field-dependent parts. This factorization provides an alternative way of analytically investigating the effects of the magnetic field on the system, and also permits the extension of our analysis to other dimensions, and/or anisotropic confinement.Comment: To appear in Phys. Rev.

Adiabatic connection at negative coupling strengths

The adiabatic connection of density functional theory (DFT) for electronic systems is generalized here to negative values of the coupling strength $\alpha$ (with {\em attractive} electrons). In the extreme limit $\alpha\to-\infty$ a simple physical solution is presented and its implications for DFT (as well as its limitations) are discussed. For two-electron systems (a case in which the present solution can be calculated exactly), we find that an interpolation between the limit $\alpha\to-\infty$ and the opposite limit of infinitely strong repulsion ($\alpha\to+\infty$) yields a rather accurate estimate of the second-order correlation energy E\cor\glt[\rho] for several different densities $\rho$, without using virtual orbitals. The same procedure is also applied to the Be isoelectronic series, analyzing the effects of near-degeneracy.Comment: 9 pages, submitted to PR

Optimized Effective Potentials in Finite Basis Sets

The finite basis optimized effective potential (OEP) method within density functional theory is examined as an ill-posed problem. It is shown that the generation of nonphysical potentials is a controllable manifestation of the use of unbalanced, and thus unsuitable, basis sets. A modified functional incorporating a regularizing smoothness measure of the OEP is introduced. This provides a condition on balanced basis sets for the potential, as well as a method to determine the most appropriate OEP potential and energy from calculations performed with any finite basis set.Comment: 23 pages, 28 figure

Interactions and Broken Time-Reversal Symmetry in Chaotic Quantum Dots

When treating interactions in quantum dots within a RPA-like approach, time-reversal symmetry plays an important role as higher-order terms -- the Cooper series -- need to be included when this symmetry is present. Here we consider model quantum dots in a magnetic field weak enough to leave the dynamics of the dot chaotic, but strong enough to break time-reversal symmetry. The ground state spin and addition energy for dots containing 120 to 200 electrons are found using local spin density functional theory, and we compare the corresponding distributions with those derived from an RPA-like treatment of the interactions. The agreement between the two approaches is very good, significantly better than for analogous calculations in the presence of time-reversal symmetry. This demonstrates that the discrepancies between the two approaches in the time-reversal symmetric case indeed originate from the Cooper channel, indicating that these higher-order terms might not be properly taken into account in the spin density functional calculations.Comment: 4 pages, 3 figure

Gaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systems

Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the exchange-correlation energy functional. Furthermore, the need for properly describing current-carrying states represents an additional challenge for the development of approximate functionals. In order to make progress along these directions, we show that simple and efficient expressions for the exchange energy can be obtained by considering the short-range behavior of the one-body spin-density matrix. Applications to several two-dimensional systems confirm the excellent performance of the derived approximations, and verify the gauge-invariance requirement to be of great importance for dealing with current-carrying states

Thermodynamic Limit and Decoherence: Rigorous Results

Time evolution operator in quantum mechanics can be changed into a statistical operator by a Wick rotation. This strict relation between statistical mechanics and quantum evolution can reveal deep results when the thermodynamic limit is considered. These results translate in a set of theorems proving that these effects can be effectively at work producing an emerging classical world without recurring to any external entity that in some cases cannot be properly defined. In a many-body system has been recently shown that Gaussian decay of the coherence is the rule with a duration of recurrence more and more small as the number of particles increases. This effect has been observed experimentally. More generally, a theorem about coherence of bulk matter can be proved. All this takes us to the conclusion that a well definite boundary for the quantum to classical world does exist and that can be drawn by the thermodynamic limit, extending in this way the deep link between statistical mechanics and quantum evolution to a high degree.Comment: 5 pages, no figures. Contribution to proceedings of DICE 2006 (Piombino, Italy, September 11-15, 2006