Optimal transport distances to characterise electronic excitations

Understanding the character of electronic excitations is important in computational and mechanistic studies, but their classification from numerical simulations remains an open problem despite significant progress in density-based and exciton wavefunction-based descriptors. We propose and investigate a new diagnostic based on the Sinkhorn divergence from optimal transport, which is highly sensitive to translations and hence promising for the identification of charge transfer excitations. In spite of this, we show through numerical simulations on a representative set of molecules that the new diagnostic is not able to separate charge transfer from Rydberg excitations in practice, which can be explained by its inability to distinguish between translational and diffusive processes. We trained a $k$-NN classification algorithm on the optimal transport diagonistic, the popular $\Lambda$ diagnostic as well as their combination, and assessed its performance in labelling excitations, finding that (i) The combination improves the classification, (ii) Rydberg excitations are not separated well in any setting, suggesting that key information on the diffusivity of the excited state is missing and (iii) the optimal transport diagnostic breaks down for charge transfer in small molecules.Comment: 6 pages, 4 figure

Spin Resolution of the Electron-Gas Correlation Energy: Positive same-spin contribution

The negative correlation energy per particle of a uniform electron gas of density parameter $r_s$ and spin polarization $\zeta$ is well known, but its spin resolution into up-down, up-up, and down-down contributions is not. Widely-used estimates are incorrect, and hamper the development of reliable density functionals and pair distribution functions. For the spin resolution, we present interpolations between high- and low-density limits that agree with available Quantum Monte Carlo data. In the low-density limit for $\zeta = 0$, we find that the same-spin correlation energy is unexpectedly positive, and we explain why. We also estimate the up and down contributions to the kinetic energy of correlation.Comment: new version, to appear in PRB Rapid Communicatio

Optimal Transport Distances to Characterize Electronic Excitations

Understanding the character of electronic excitations is important in computational and reaction mechanistic studies, but their classification from simulations remains an open problem. Distances based on optimal transport have proven very useful in a plethora of classification problems and, therefore, seem a natural tool to try to tackle this challenge. We propose and investigate a new diagnostic Θ based on the Sinkhorn divergence from optimal transport. We evaluate a k-NN classification algorithm on Θ, the popular Λ diagnostic, and their combination, and assess their performance in labeling excitations, finding that (i) the combination only slightly improves the classification, (ii) Rydberg excitations are not separated well in any setting, and (iii) Θ breaks down for charge transfer in small molecules. We then define a length-scale-normalized version of Θ and show that the result correlates closely with Λ for results obtained with Gaussian basis functions. Finally, we discuss the orbital dependence of our approach and explore an orbital-independent version. Using an optimized combination of the optimal transport and overlap diagnostics together with a different metric is in our opinion the most promising for future classification studies

On the Impact of Link Layer Retransmissions on TCP for Aeronautical Communications

In this article, we evaluate the impact of link layer retransmissions on the performance of TCP in the context of aeronautical communications.We present the architecture of aeronautical networks, which is manly driven by an important channel access delay, and the various retransmission strategies that can be implemented at both link and transport layers. We consider a worst case scenario to illustrate the benefits provided by the ARQ scheme at the link layer in terms of transmission delay.We evaluate the trade-off between allowing a fast data transmission and a low usage of satellite capacity by adjusting link layer parameters

Fresnel Representation of the Wigner Function: An Operational Approach

We present an operational definition of the Wigner function. Our method relies on the Fresnel transform of measured Rabi oscillations and applies to motional states of trapped atoms as well as to field states in cavities. We illustrate this technique using data from recent experiments in ion traps [D. M. Meekhof et al., Phys. Rev. Lett. 76, 1796 (1996)] and in cavity QED [B. Varcoe et al., Nature 403, 743 (2000)]. The values of the Wigner functions of the underlying states at the origin of phase space are W(0)=+1.75 for the vibrational ground state and W(0)=-1.4 for the one-photon number state. We generalize this method to wave packets in arbitrary potentials.Comment: 4 pages include 4 figures, submitted to PR

Attitudes toward the sars-cov-2 and influenza vaccination in the metropolitan cities of bologna and palermo, italy

Vaccine hesitancy (VH) is known to play a relevant role in thwarting the efforts toward reaching satisfactory influenza vaccination coverage, and has caused similar difficulties during the COVID-19 pandemic. This study aims to describe the phenomenon and produce insights on the reasons behind VH. A survey was administered between December 2020 and February 2021 to adults living in the cities of Bologna and Palermo. Of the 443 subjects enrolled, 47.3% were likely to get the influenza vaccination, while 75.6% were willing to receive the COVID-19 vaccination. The most frequent determinants that motivated the willingness to get the COVID-19 vaccine were trust in the safety of vaccines and belief that the vaccine is an effective tool. As for people’s unwillingness to be vaccinated, being exposed to information that produced doubts about the vaccine and lack of trust in a newly developed vaccine were the most frequently involved determinants. Statistically significant positive associations were found between the willingness to be vaccinated and postgraduate education and the propensity towards influenza vaccination. A negative association with being over 40 years old and of female gender was also found. These results might have an impact in better understanding individual reasons behind VH, identifying which categories are more exposed to it and which strategies should be implemented

Solving the mu problem with a heavy Higgs boson

We discuss the generation of the mu-term in a class of supersymmetric models characterized by a low energy effective superpotential containing a term lambda S H_1 H_2 with a large coupling lambda~2. These models generically predict a lightest Higgs boson well above the LEP limit of 114 GeV and have been shown to be compatible with the unification of gauge couplings. Here we discuss a specific example where the superpotential has no dimensionful parameters and we point out the relation between the generated mu-term and the mass of the lightest Higgs boson. We discuss the fine-tuning of the model and we find that the generation of a phenomenologically viable mu-term fits very well with a heavy lightest Higgs boson and a low degree of fine-tuning. We discuss experimental constraints from collider direct searches, precision data, thermal relic dark matter abundance, and WIMP searches finding that the most natural region of the parameter space is still allowed by current experiments. We analyse bounds on the masses of the superpartners coming from Naturalness arguments and discuss the main signatures of the model for the LHC and future WIMP searches.Comment: Extended discussion of the LHC phenomenology, as published on JHEP plus an addendum on the existence of further extremal points of the potential. 47 pages, 16 figure

Reducing bias in auditory duration reproduction by integrating the reproduced signal

Duration estimation is known to be far from veridical and to differ for sensory estimates and motor reproduction. To investigate how these differential estimates are integrated for estimating or reproducing a duration and to examine sensorimotor biases in duration comparison and reproduction tasks, we compared estimation biases and variances among three different duration estimation tasks: perceptual comparison, motor reproduction, and auditory reproduction (i.e. a combined perceptual-motor task). We found consistent overestimation in both motor and perceptual-motor auditory reproduction tasks, and the least overestimation in the comparison task. More interestingly, compared to pure motor reproduction, the overestimation bias was reduced in the auditory reproduction task, due to the additional reproduced auditory signal. We further manipulated the signal-to-noise ratio (SNR) in the feedback/comparison tones to examine the changes in estimation biases and variances. Considering perceptual and motor biases as two independent components, we applied the reliability-based model, which successfully predicted the biases in auditory reproduction. Our findings thus provide behavioral evidence of how the brain combines motor and perceptual information together to reduce duration estimation biases and improve estimation reliability

Anthracycline-related cardiotoxicity in patients with breast cancer harboring mutational signature of homologous recombination deficiency (HRD)

Background: The BRCA proteins play a key role in the homologous recombination (HR) pathway. Beyond BRCA1/2, other genes are involved in the HR repair (HRR). Due to the prominent role in the cellular repair process, pathogenic or likely pathogenic variants (PV/LPVs) in HRR genes may cause inadequate DNA damage repair in cardiomyocytes. Patients and methods: This was a multicenter, hospital-based, retrospective cohort study to investigate the heart toxicity from anthracycline-containing regimens (ACRs) in the adjuvant setting of breast cancer (BC) patients carrying germline BRCA PV/LPVs and no-BRCA HRR pathway genes. The left ventricular ejection fraction (LVEF) was assessed using cardiac ultrasound before starting ACR therapy and at subsequent time points according to clinical indications. Results: Five hundred and three BC patients were included in the study. We predefined three groups: (i) BRCA cohort; (ii) no-BRCA cohort; (iii) variant of uncertain significance (VUS)/wild-type (WT) cohort. When baseline (T0) and post-ACR (T1) LVEFs between the three cohorts were compared, pre-treatment LVEF values were not different (BRCA1/2 versus HRR-no-BRCA versus VUS/WT cohort). Notably, during monitoring (T1, median 3.4 months), patients carrying BRCA or HRR no-BRCA germline pathogenic or likely pathogenic variants showed a statistically significant reduction of LVEF compared to baseline (T0). To assess the relevance of HRR on the results, we included the analysis of the subgroup of 20 BC patients carrying PV/LPVs in other genes not involved in HRR, such as mismatch repair genes (MUTYH, PMS2, MSH6). Unlike HRR genes, no significant differences in T0-T1 were found in this subgroup of patients. Conclusion: Our data suggest that deleterious variants in HRR genes, leading to impaired HR, could increase the sensitivity of cardiomyocytes to ACR in early BC patients. In this subgroup of patients, other measurements, such as the global longitudinal strain, and a more in-depth assessment of risk factors may be proposed in the future to optimize cardiovascular risk management and improve long-term survival