Exploiting symmetries in the numerical renormalization group (NRG) method significantly enhances performance by improving accuracy, increasing computational speed, and optimizing memory efficiency. Published codes focus on continuous rotations and unitary groups, which generally are not applicable to systems with strong crystal-field effects. The PointGroupNRG code implements symmetries related to discrete rotation groups, which are defined by the user in terms of Clebsch-Gordan coefficients, together with particle conservation and spin rotation symmetries. In this paper we present a new version of the code that extends the available finite groups, previously limited to simply reducible point groups, in a way that all point and double groups become accessible. It also includes the full spin-orbital rotation group. Moreover, to improve the code's flexibility for impurities with complex interactions, this new version allows to choose between a standard Anderson Hamiltonian for the impurity or, as another novel feature, an ionic model that requires only the spectrum and the impurity Lehmann amplitudes.

This is the second of two papers that study the asymptotic structure of space-times with a non-negative cosmological constant $\Lambda$. This paper deals with the case $\Lambda >0$. Our approach is founded on the `tidal energies' built with the Weyl curvature and, specifically, we use the asymptotic super-Poynting vector computed from the rescaled Bel-Robinson tensor at infinity to provide a covariant, gauge-invariant, criterion for the existence, or absence, of gravitational radiation at infinity. The fundamental idea we put forward is that the physical asymptotic properties are encoded in $(\scri,h_{ab},D_{ab})$, where the first element of the triplet is a 3-dimensional manifold, the second is a representative of a conformal class of Riemannian metrics on $\scri$, and the third element is a traceless symmetric tensor field on $\scri$. We similarly propose a no-incoming radiation criterion based also on the triplet $(\scri,h_{ab},D_{ab})$ and on radiant supermomenta deduced from the rescaled Bel-Robinson tensor too. We search for news tensors and argue that any news-like object must be associated to, and depends on, 2-dimensional cross-sections of $\scri$. We identify one component of news for every such cross-section and present a general strategy to find the second component. We also introduce the concept of equipped $\scri$, consider the limit $\Lambda\rightarrow 0$ and apply all our results to selected exact solutions of Einstein Field Equations. The full-length abstract is available in the paper.

Generation of high-order harmonics in gases enabled to probe the attosecond electron dynamics in atoms and molecules with unprecedented resolution. Extending the techniques developed originally for atomic and molecular gases to solid state materials requires a fundamental understanding of the physics that has been partially addressed theoretically. Here we employ time-dependent density-functional theory to investigate how the electron dynamics resulting in high-harmonic emission in monolayer hexagonal boron nitride is affected by the presence of vacancies. We show how these realistic spin-polarised defects modify the harmonic emission, and demonstrate that important differences exist between harmonics from a pristine solid and a defected-solid. In particular, we found that the different spin channels are affected differently because of the presence of the spin-polarized point defect, and that localisation of the wavefunction, the geometry of the defect and the electron-electron interaction are all important ingredients to describe high-harmonic generation in defected-solids. We show that different vacancies lead to qualitatively different effects, thus opening the door to the high-harmonic imaging of spin-polarised defects in solids.

The criterion for existence of gravitational radiation at conformal infinity in the presence of a positive cosmological constant is applied to a general family of exact solutions representing generic (pairs of) black holes of algebraic type D. Our analysis shows that only accelerating black holes generate gravitational radiation measurable at infinity. This very satisfactory result confirms the goodness of the criterion. To that end, a new metric form of the family of exact type D black holes is constructed -- including any cosmological constant and a (double-aligned) non-null electromagnetic field -- whose expression is suitable for investigation of the asymptotic structure of this large family of spacetimes. The family depends on seven physical parameters, namely $m$, $a$, $l$, $\alpha$, $e$, $g$, and $\Lambda$ that characterize mass, specific angular momentum parameter, NUT parameter, acceleration, electric and magnetic charges, and the cosmological constant, respectively.

Jupiter's Great Red Spot (GRS) was mapped by the James Webb Space Telescope (JWST)/Mid-Infrared Instrument (4.9-27.9 micron) in July and August 2022. These observations took place alongside a suite of visual and infrared observations from; Hubble, JWST/NIRCam, Very Large Telescope/VISIR and amateur observers which provided both spatial and temporal context across the jovian disc. The stratospheric temperature structure retrieved using the NEMESIS software revealed a series of hot-spots above the GRS. These could be the consequence of GRS-induced wave activity. In the troposphere, the temperature structure was used to derive the thermal wind structure of the GRS vortex. These winds were only consistent with the independently determined wind field by JWST/NIRCam at 240 mbar if the altitude of the Hubble-derived winds were located around 1,200 mbar, considerably deeper than previously assumed. No enhancement in ammonia was found within the GRS but a link between elevated aerosol and phosphine abundances was observed within this region. North-south asymmetries were observed in the retrieved temperature, ammonia, phosphine and aerosol structure, consistent with the GRS tilting in the north-south direction. Finally, a small storm was captured north-west of the GRS that displayed a considerable excess in retrieved phosphine abundance, suggestive of vigorous convection. Despite this, no ammonia ice was detected in this region. The novelty of JWST required us to develop custom-made software to resolve challenges in calibration of the data. This involved the derivation of the "FLT-5" wavelength calibration solution that has subsequently been integrated into the standard calibration pipeline.

The high temperature equilibrium partition function of a real scalar field nonminimally coupled to the scalar curvature is computed at second order in the derivative expansion on a generic stationary background. Using covariant perturbation theory, the expression of the thermal partition function at second order in powers of curvatures is also obtained, including its nonlocal contributions. For conformal coupling, the Weyl anomaly at fourth order in derivatives and second order in curvatures is evaluated using both expansions and the results found to be consistent.

The goal of active aging is to promote changes in the elderly community so as to maintain an active, independent and socially-engaged lifestyle. Technological advancements currently provide the necessary tools to foster and monitor such processes. This paper reports on mid-term achievements of the European H2020 EMPATHIC project, which aims to research, innovate, explore and validate new interaction paradigms and platforms for future generations of personalized virtual coaches to assist the elderly and their carers to reach the active aging goal, in the vicinity of their home. The project focuses on evidence-based, user-validated research and integration of intelligent technology, and context sensing methods through automatic voice, eye and facial analysis, integrated with visual and spoken dialogue system capabilities. In this paper, we describe the current status of the system, with a special emphasis on its components and their integration, the creation of a Wizard of Oz platform, and findings gained from user interaction studies conducted throughout the first 18 months of the project.

An unknown absorber near the cloud top level of Venus generates a broad absorption feature from the ultraviolet (UV) to visible, peaking around 360 nm, and therefore plays a critical role in the solar energy absorption. We present a quantitative study on the variability of the cloud albedo at 365 nm and its impact on Venus' solar heating rates based on an analysis of Venus Express and Akatsuki's UV images, and Hubble Space Telescope and MESSENGER's UV spectral data; in this analysis the calibration correction factor of the UV images of Venus Express (VMC) is updated relative to the Hubble and MESSENGER albedo measurements. Our results indicate that the 365-nm albedo varied by a factor of 2 from 2006 to 2017 over the entire planet, producing a 25-40% change in the low latitude solar heating rate according to our radiative transfer calculations. Thus, the cloud top level atmosphere should have experienced considerable solar heating variations over this period. Our global circulation model calculations show that this variable solar heating rate may explain the observed variations of zonal wind from 2006 to 2017. Overlaps in the timescale of the long-term UV albedo and the solar activity variations make it plausible that solar extreme UV intensity and cosmic-ray variations influenced the observed albedo trends. The albedo variations might also be linked with temporal variations of the upper cloud SO2 gas abundance, which affects the H2SO4-H2O aerosol formation.

The large van der Waals gap in transition metal dichalcogenides (TMDs) offers an avenue to host external metal atoms that modify the ground state of these 2D materials. Here, we experimentally and theoretically address the charge correlations in a family of intercalated TMDs. While short-range charge fluctuations develop in Co$_{1/3}$TaS$_{2}$ and Fe$_{1/3}$TaS$_{2}$, long-range charge order switches-on in Fe$_{1/3}$NbS$_{2}$ driven by the interplay of magnetic order and lattice degrees of freedom. The magnetoelastic coupling is demonstrated in Fe$_{1/3}$NbS$_{2}$ by the enhancement of the charge modulations upon magnetic field below T$_\mathrm{N}$, although Density Functional Perturbation Theory (DFPT) calculations predict negligible electron(spin)-phonon coupling. Furthermore, we show that Co-intercalated TaS$_2$ displays a kagome-like Fermi surface, hence opening the path to engineer electronic band structures and study the entanglement of spin, charge, and spin-phonon mechanisms in the large family of intercalated TMDs.

The integration of low-energy states into bottom-up engineered graphene nanoribbons (GNRs) is a robust strategy for realizing materials with tailored electronic band structure for nanoelectronics. Low-energy zero-modes (ZMs) can be introduced into nanographenes (NGs) by creating an imbalance between the two sublattices of graphene. This phenomenon is exemplified by the family of [n]triangulenes. Here, we demonstrate the synthesis of [3]triangulene-GNRs, a regioregular one-dimensional (1D) chain of [3]triangulenes linked by five-membered rings. Hybridization between ZMs on adjacent [3]triangulenes leads to the emergence of a narrow band gap, Eg = 0.7 eV, and topological end states that are experimentally verified using scanning tunneling spectroscopy (STS). Tight-binding and first-principles density functional theory (DFT) calculations within the local spin density approximation (LSDA) corroborate our experimental observations. Our synthetic design takes advantage of a selective on-surface head-to-tail coupling of monomer building blocks enabling the regioselective synthesis of [3]triangulene-GNRs. Detailed ab initio theory provides insight into the mechanism of on-surface radical polymerization, revealing the pivotal role of Au-C bond formation/breakage in driving selectivity.

We compute the parity violating part of the time-dependent gravitational response function of an ideal gas of Weyl fermions up to third order in the derivative expansion and give its full tensorial structure. Our main results are two functions that parametrize the energy-momentum tensor in terms of gauge-invariant combinations of vector and tensor metric perturbations. The zero frequency limit of these functions is related with the anomalous constitutive relations and with the full anomalous partition function in the presence of gauge and mixed anomalies. In particular, our results imply the existence of a previously unknown invariant contribution to the parity-odd partition function at third derivative order that we explicitly construct. Beyond the static limit, the gravitational response function may provide valuable insights into time-dependent phenomena driven by anomalies.

Results on the isolation of the radiative degrees of freedom of the gravitational field with a positive cosmological constant in full General Relativity are put forward. Methods employed in a recent geometric characterisation of gravitational radiation are used and, inspired by Ashtekar's work on asymptotically flat space-times, a space of connections is defined. Ground differences emerge due to the space-like character of the conformal boundary, and one has to put into play a fundamental result by Friedrich concerning the initial value problem for space-times with a positive cosmological constant. Based on this, half of the radiative degrees of freedom are identified; remarkably, they utterly determine the gravitational radiation content for space-times with algebraically special rescaled Weyl tensor at infinity. Directions for defining the phase space in the general case are proposed.

This paper outlines the EMPATHIC Research & Innovation project, which aims to research, innovate, explore and validate new interaction paradigms and plat-forms for future generations of Personalized Virtual Coaches to assist elderly people living independently at and around their home. Innovative multimodal face analytics, adaptive spoken dialogue systems, and natural language inter-faces are part of what the project investigates and innovates, aiming to help dependent aging persons and their carers. It will uses remote, non-intrusive technologies to extract physiological markers of emotional states and adapt respective coach responses. In doing so, it aims to develop causal models for emotionally believable coach-user interactions, which shall engage elders and thus keep off loneliness, sustain health, enhance quality of life, and simplify access to future telecare services. Through measurable end-user validations performed in Spain, Norway and France (and complementary user evaluations in Italy), the proposed methods and solutions will have to demonstrate useful-ness, reliability, flexibility and robustness.

The dipole ordering in Sn(Pb)$_2$P$_2$S(Se)$_6$ materials may be tuned by chemical substitution realizing a ferroelectric quantum phase transition and quantum glassy or relaxor type phenomena on different parts of the phase diagram. The introduction of Ge impurity increases the temperature of the phase transitions and initiates a more pronounced Ising type critical anomaly in Sn$_2$P$_2$S$_6$ crystal, does not shift the coordinate of the Lifshitz point $x_{\textrm {LP}}$ in Sn$_2$P$_2$(Se$_x$S$_{1-x}$)$_6$ mixed crystals, induces the appearance of a ferroelectric phase transition in quantum paraelectrics Pb$_2$P$_2$S$_6$ and inhomogeneous polar ordering in (Pb$_{0.7}$Sn$_{0.3}$)$_2$P$_2$S(Se)$_6$ crystals. For Pb$_2$P$_2$S$_6$ crystal, the real part of the dielectric susceptibility in the quantum critical regime varies as $1/T^2$ instead of the expected $1/T^3$ behavior for uniaxial materials. This can be partially explained by a screening phenomenon in the semiconductor materials of the Sn(Pb)$_2$P$_2$S(Se)$_6$ system, which weakens the long range electric dipole interactions, and also provides, at high temperatures, a critical behavior near the Lifshitz point (studied by thermal diffusivity) similar to the one predicted in the case of systems with short range interactions. At low temperatures, a quantum critical behavior in Pb$_2$P$_2$S$_6$ crystal can be established by the nonlinear coupling between polar and antipolar fluctuations. An increase in thermal conductivity is induced by Ge impurity in Pb$_2$P$_2$S$_6$ crystal, which is explained through the weakening of the acoustic phonons resonance scattering by soft optic phonons because of the appearance of ferroelectric phase polar clusters.

Recent advances in tuning electronic, magnetic, and topological properties of two-dimensional (2D) magnets have opened a new frontier in the study of quantum physics and promised exciting possibilities for future quantum technologies. In this study, we find that the dual-gate technology can well tune the electronic and topological properties of antiferromagnetic (AFM) even septuple-layer (SL) MnBi$_2$Te$_4$ thin films. Under an out-of-plane electric field that breaks $\mathcal{PT}$ symmetry, the Berry curvature of the thin film could be engineered efficiently, resulting in a huge change of anomalous Hall (AH) signal. Beyond the critical electric field, the double-SL MnBi$_2$Te$_4$ thin film becomes a Chern insulator with a high Chern number of 3. We further demonstrate that such 2D material can be used as an AFM switch via electric-field control of the AH signal. These discoveries inspire the design of low-power memory prototype for future AFM spintronic applications.

We observe using ab initio methods that localized surface plasmon resonances in icosahedral silver nanoparticles enter the asymptotic region already between diameters of 1 and 2 nm, converging close to the classical quasistatic limit around 3.4 eV. We base the observation on time-dependent density-functional theory simulations of the icosahedral silver clusters Ag$_{55}$ (1.06 nm), Ag$_{147}$ (1.60 nm), Ag$_{309}$ (2.14 nm), and Ag$_{561}$ (2.68 nm). The simulation method combines the adiabatic GLLB-SC exchange-correlation functional with real time propagation in an atomic orbital basis set using the projector-augmented wave method. The method has been implemented for the electron structure code GPAW within the scope of this work. We obtain good agreement with experimental data and modeled results, including photoemission and plasmon resonance. Moreover, we can extrapolate the ab initio results to the classical quasistatically modeled icosahedral clusters.

One of the most accepted models that describe the anomalous thermal behavior of amorphous materials at temperatures below 1 K relies on the quantum mechanical tunneling of atoms between two nearly equivalent potential energy wells forming a two-level system (TLS). Indirect evidence for TLSs is widely available. However, the atomistic structure of these TLSs remains an unsolved topic in the physics of amorphous materials. Here, using classical molecular dynamics, we found several hitherto unknown bistable structural motifs that may be key to understanding the anomalous thermal properties of amorphous alumina at low temperatures. We show through free energy profiles that the complex potential energy surface can be reduced to canonical TLSs. The predicted tunnel splittings from instanton theory, the number density, dipole moment, and coupling to external strain of the discovered motifs are consistent with experiments.

Magnetotactic bacteria (MTB) are of significant interest for biophysical applications, particularly in cancer treatment. The biomineralized magnetosomes produced by these bacteria are high-quality magnetic nanoparticles that form chains through a highly reproducible natural process. Specifically, Magnetovibrio blakemorei and Magnetospirillum gryphiswaldense exhibit distinct magnetosome morphologies: truncated hexa-octahedral and truncated octahedral shapes, respectively. Despite having identical compositions (magnetite, Fe3O4) and comparable dimensions, their effective uniaxial anisotropies differ significantly, with M. blakemorei showing ~25 kJ/m^3 and M. gryphiswaldense ~11 kJ/m^3 at 300K. This variation presents a unique opportunity to explore the role of different anisotropy contributions in the magnetic responses of magnetite-based nanoparticles. This study systematically investigates these responses by examining static magnetization as a function of temperature (M vs. T, 5 mT) and magnetic field (M vs. H, up to 1 T). Above the Verwey transition temperature (110 K), the effective anisotropy is dominated by shape anisotropy, notably increasing coercivity for M. blakemorei by up to two-fold compared to M. gryphiswaldense. Below this temperature, the effective uniaxial anisotropy increases non-monotonically, significantly altering magnetic behavior. Our simulations based on dynamic Stoner-Wohlfarth models indicate that below the Verwey temperature, a uniaxial magnetocrystalline contribution emerges, peaking at ~22-24 kJ/m^3 at 5 K, values close to those of bulk magnetite. This demonstrates the profound impact of anisotropic properties on the magnetic behaviors and applications of magnetite-based nanoparticles and highlights the exceptional utility of magnetosomes as ideal model systems for studying the complex interplay of anisotropies in magnetite-based nanoparticles.

We derive an inequality for the linear entropy, that gives sharp bounds for all finite dimensional systems. The derivation is based on generalised Bloch decompositions and provides a strict improvement for the possible distribution of purities for all finite dimensional quantum states. It thus extends the widely used concept of entropy inequalities from the asymptotic to the finite regime, and should also find applications in entanglement detection and efficient experimental characterisations of quantum states.