Koopmans-compliant functionals and their performance against reference molecular data

Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate density-functional theory, these corrections give rise to orbital-density-dependent functionals and potentials. We show that the simplest implementations of Koopmans' compliance provide accurate estimates for the quasiparticle excitations and leave the total energy functional almost or exactly intact, i.e., they describe correctly electron removals or additions, but do not necessarily alter the electronic charge density distribution within the system. Additional functionals can then be constructed that modify the potential energy surface, including e.g. Perdew-Zunger corrections. These functionals become exactly one-electron self-interaction free and, as all Koopmans-compliant functionals, are approximately many-electron self-interaction free. We discuss in detail these different formulations, and provide extensive benchmarks for the 55 molecules in the reference G2-1 set, using Koopmans-compliant functionals constructed from local-density or generalized-gradient approximations. In all cases we find excellent performance in the electronic properties, comparable or improved with respect to that of many-body perturbation theories, such as G$_0$W$_0$ and self-consistent GW, at a fraction of the cost and in a variational framework that also delivers energy derivatives. Structural properties and atomization energies preserve or slightly improve the accuracy of the underlying density-functional approximations (Note: Supplemental Material is included in the source)

Regulatory reform and banking diversity: reassessing Basel 3

none4We investigate whether and how strongly Basel 3 chief innovations jointly affected in different ways individual Eurozone banks’ stability (z-score) across six business models (BMs). We study this issue in the initial years when adaptation was most intense (2011–2014) and the Eurozone underwent a phase with sovereign crises abated by ECB policies easing financial conditions. In parallel, we run this exercise over 2000–2010 data, a time frame over which Basel 3 did not apply yet to see through the eyes of the regulator. Irrespective of BMs, we identify the leverage ratio as the most effective driver of banks’ stability. However, the impact on z-score of Basel 3 chief drivers does not seem to differ significantly on 2011–2014 vs. 2000–2010. Next, interactions with banks’ BMs suggest that Basel 3 innovations improve z-scores the most at traditionally focused banks (cooperative and savings banks), vis-à-vis diversified banks. Our results suggest Basel regulatory decisions were questionable. First, the front loading of the increased minimum capital requirements vs. the backloading of the leverage ratio phasing in may have lured banks from credit to financial assets. Second, our findings support the desirability of revising the current “one-size-fits-all” European prudential framework, which disregards BMs.Giuliana Birindelli; Paola Ferretti; Giovanni Ferri; Marco SavioliBirindelli, Giuliana; Ferretti, Paola; Ferri, Giovanni; Savioli, Marc

Modeling Realistic Adversarial Attacks against Network Intrusion Detection Systems

The incremental diffusion of machine learning algorithms in supporting cybersecurity is creating novel defensive opportunities but also new types of risks. Multiple researches have shown that machine learning methods are vulnerable to adversarial attacks that create tiny perturbations aimed at decreasing the effectiveness of detecting threats. We observe that existing literature assumes threat models that are inappropriate for realistic cybersecurity scenarios because they consider opponents with complete knowledge about the cyber detector or that can freely interact with the target systems. By focusing on Network Intrusion Detection Systems based on machine learning, we identify and model the real capabilities and circumstances required by attackers to carry out feasible and successful adversarial attacks. We then apply our model to several adversarial attacks proposed in literature and highlight the limits and merits that can result in actual adversarial attacks. The contributions of this paper can help hardening defensive systems by letting cyber defenders address the most critical and real issues, and can benefit researchers by allowing them to devise novel forms of adversarial attacks based on realistic threat models

Screening for Tuberculosis in Health Care Workers. Experience in an Italian Teaching Hospital

Health care workers (HCW) are particularly at risk of acquiring tuberculosis (TB), even in countries with low TB incidence. Therefore, TB screening in HCW is a useful prevention strategy in countries with both low and high TB incidence. Tuberculin skin test (TST) is widely used although it suffers of low specificity; on the contrary, the in vitro enzyme immunoassay tests (IGRA) show superior specificity and sensitivity but are more expensive. The present study reports the results of a three-year TB surveillance among HCW in a large teaching hospital in Rome, using TST (by standard Mantoux technique) and IGRA (by QuantiFERON-TB) as first- and second-level screening tests, respectively. Out of 2290 HCW enrolled, 141 (6.1%) had a positive TST; among them, 99 (70.2%) underwent the IGRA and 16 tested positive (16.1%). The frequency of HCW tested positive for TB seems not far from other experiences in low incidence countries. Our results confirm the higher specificity of IGRA, but, due to its higher cost, TST can be considered a good first level screening test, whose positive results should be further confirmed by IGRA before the patients undergo X-ray diagnosis and/or chemotherapy

Effects of dislocation density on injection and temperature sensitivity of InGaN LED emission spectra: a combined experimental and simulation approach

The aim of this paper is to describe a combined simulation and characterization activity carried out on blue LEDs grown on templates with different threading dislocation densities (TDDs)

Detection and Imaging with Leak Microstructures

Results obtained with a new, very compact detector for imaging with a matrix of leak microstructures (LM) are reported. Spatial linearity and spatial resolution obtained by scanning and the detection of alpha particles with 100% efficiency, when compared with a silicon detector, are stressed. Preliminary results obtained in detecting single electrons emitted by the heated filament (Ec < 1 eV) at 1–3 mbar of propane are reported