koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals.

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity condition to the entire electronic manifold, ensuring that orbital energies match the corresponding electron removal/addition energy differences (in contrast to semilocal DFT, where a mismatch between the two lies at the heart of the band gap problem and, more generally, the unreliability of Kohn-Sham orbital energies). This strategy has proven to be very powerful, yielding molecular orbital energies and solid-state band structures with comparable accuracy to many-body perturbation theory but at greatly reduced computational cost while preserving a functional formulation. This paper reviews the theory of Koopmans functionals, discusses the algorithms necessary for their implementation, and introduces koopmans, an open-source package that contains all of the code and workflows needed to perform Koopmans functional calculations and obtain reliable spectral properties of molecules and materials.

The Incidence of Myasthenia Gravis in the Province of Ferrara, Italy, in the Period of 2008-2022: An Update on a 40-Year Observation and the Influence of the COVID-19 Pandemic.

Myasthenia gravis (MG) is the most common neuromuscular junction disorder. We evaluated the MG incidence rate in the province of Ferrara, Northern Italy, over two time frames (2008-2018 and 2019-2022, i.e., the COVID-19 pandemic) and considered early-onset (EOMG), late-onset (LOMG), and thymoma- and non-thymoma-associated MG. Moreover, in the second period, we assessed its possible relationship with SARS-CoV-2 infection or COVID-19 vaccination. We used a complete enumeration approach to estimate the MG incidence and its temporal trend. For the period of 2008-18, 106 new cases were identified (mean incidence rate 2.7/100,000 people). The highest rates were observed for the over-70 age group and in rural areas, with 17% of thymoma-associated MG. During the COVID-19 period, 29 new cases were identified (average incidence rate 2.1/100,000 people), showing a marked (though not statistically significant) decrease in the mean annual incidence compared to the previous period. Again, the highest rate was observed for the over-70 age group. The first period was in line with our previous observations for the period between 1985 and 2007, highlighting a rising incidence of LOMG and a marked decrease in EOMG. During the COVID-19 period, incidence rates were lower in the first years whereas, when the pandemic ended, the previous trend was confirmed.

Koopmans Spectral Functionals in Periodic Boundary Conditions.

Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically motivated orbital-density-dependent corrections. These corrections act on a set of localized orbitals that, in periodic systems, resemble maximally localized Wannier functions. At variance with the original, direct supercell implementation (Phys. Rev. X 2018, 8, 021051), we discuss here (i) the complex but efficient formalism required for a periodic boundary code using explicit Brillouin zone sampling and (ii) the calculation of the screened Koopmans corrections with density functional perturbation theory. In addition to delivering improved scaling with system size, the present development makes the calculation of band structures with Koopmans functionals straightforward. The implementation in the open-source Quantum ESPRESSO distribution and the application to prototypical insulating and semiconducting systems are presented and discussed.

Improved electronic structure and magnetic exchange interactions in transition metal oxides.

We discuss the application of the Agapito Curtarolo and Buongiorno Nardelli (ACBN0) pseudo-hybrid Hubbard density functional to several transition metal oxides. For simple binary metal oxides, ACBN0 is found to be a fast, reasonably accurate and parameter-free alternative to traditional DFT + U and hybrid exact exchange methods. In ACBN0, the Hubbard energy of DFT + U is calculated via the direct evaluation of the local Coulomb and exchange integrals in which the screening of the bare Coulomb potential is accounted for by a renormalization of the density matrix. We demonstrate the success of the ACBN0 approach for the electronic properties of a series technologically relevant mono-oxides (MnO, CoO, NiO, FeO, both at equilibrium and under pressure). We also present results on two mixed valence compounds, Co3O4 and Mn3O4. Our results for these binary oxides and all the materials we have investigated, obtained at the computational cost of a standard LDA/PBE calculation, are in excellent agreement with hybrid functionals, the GW approximation and experimental measurements.

Altered natural killer cells' response to herpes virus infection in multiple sclerosis involves KIR2DL2 expression.

The role of herpes viruses as potential triggers of multiple sclerosis (MS) is still debated. Peripheral blood mononuclear cells from MS patients and controls were treated with CpG sequences and infected in vitro with HSV-1. Samples were analyzed for viral yield, TLR9 pathways, cytokine secretion, NK cell activation and killer immunoglobulin-like receptor (KIR) expression. CpG treatment promoted an unexpected sensitivity to herpes virus infection in a subset of MS patients: TLR9 pathways did not show defects while NK cells presented decreased degranulation and cytotoxicity and up-regulated the inhibitory KIR2DL2 receptor. CpG treatment of purified NK cells affected directly KIR2DL2 modulation and cell activation. These data suggest potential implications for viral pathogenesis of MS.

Incidence and prognosis of stroke in young adults: a population-based study in Ferrara, Italy.

The reported annual incidence of juvenile stroke ranges from 9 to 47 cases per 100,000 inhabitants. We sought to estimate the incidence of first-ever stroke in young adults through a population-based stroke registry in a well-defined and stable population. We planned to collect all cases of new stroke in people aged 15-44 years in Ferrara, Italy, over the period 2002-2007. During the surveillance period, a first-ever stroke was diagnosed in 39 patients, giving a mean annual crude incidence rate of 12.1 cases per 100,000 person-years (95% CI 8.6-16.5), 9.1 when adjusted to the European population. The overall 30-day case fatality rate was 7.7, 21.4% for hemorrhagic stroke. The incidence rate was in the range of estimates detected in western countries. The case-fatality rate was lower than that reported in less recent studies. The stroke subtype predicted the probability of death and the outcome.

An autopathography of tic douloureux at the beginning of the nineteenth century.

An Italian lawyer who suffered from tic douloureux wrote an autopathography of his disease documenting a 2-decade history of essential trigeminal neuralgia. The diary reveals a medical history from onset until 1823 when this man was admitted to the Arcispedale Sant'Anna in Ferrara. The documentation was recently discovered in the library of the hospital where it was probably placed when the patient died in 1824. Mr. Ruggiero Ragazzi was a man of notable culture who described the course of his disease and the most accredited treatments of that age. Famous Italian physicians examined and treated the patient. Prescriptions, suggestions, letters were attached to the manuscript as well as other notes on treatments for this type of chronic and recurrent pain. Autopsy excluded secondary neuralgias. Information on clinical and pathogenetic theories about trigeminal neuralgia and the state of diagnostics and therapies in the first years of the nineteenth century are reported.

Gender differences in health-related quality of life in multiple sclerosis.

Women have about twice the risk of developing multiple sclerosis (MS) compared with men, a ratio that seems to be increasing. Most studies show that female patients seem to have a more favourable outcome of the disease. We studied the gender-specific impact of MS on health-related quality of life. We surveyed the population prevalence of MS patients in Ferrara, Italy. Data were extracted from the MS registry of the study area. Health-related quality of life was assessed using the MSQOL54 questionnaire. We analysed 370 patients (105 men and 265 women). They had worse scores than the general population in all health-related quality of life dimensions, ranging from 2.5 standard deviations (SD) lower for physical functioning to less than 0.5 standard deviations for mental health. Health-related quality of life scores were inversely correlated with disability scores. The impact of disability on health-related quality of life was higher for men than women regarding physical functioning (p < 0.01), vitality (p < 0.001), social functioning (p < 0.001), emotional wellbeing (p < 0.05) and mental health (p < 0.01). For scales reflecting mental health, a marked reduction with increasing disability was seen for men, while a linear reduction in the range of Expanded Disability Status Scale score 0-5 was reported for women, followed by no clear decrease for higher scores. We conclude that MS affects health-related quality of life in all of its dimensions. The impact of disability seems to be stronger among men, in particular for scales related to mental well-being. This could indicate that interventions should to be gender specific in order to better meet patients' needs.

A possible paraneoplastic neuromyelitis optica associated with lung cancer.

Neuromyelitis optica is associated with antibodies to aquaporin-4 channels and has been classically defined as the occurrence of bilateral optic neuritis and transverse myelitis with no other neurological involvement. We describe here a 63-year-old woman who presented to our local hospital with an acute, bilateral visual loss followed by progressive paraparesis. Medical evaluations revealed a lung tumor and spinal MRI showed multiple cervical-dorsal hyperintense T(2) lesions with mild mass effect. Testing for NMO-Ig resulted positive. Patient's diagnosis was thus consistent with a possible paraneoplastic neuromyelitis optica associated with non-small cell lung cancer and evidence of NMO-Ig.