Search

We examine nonrenormalizable Lorentz- and CPT-violating effective operators applied to the quark sector of the Standard Model. Using Drell-Yan events collected by the ATLAS and CMS Collaborations, several constraints are extracted from time-independent modifications of the cross section on the $Z$-boson pole. The sensitivity to time-dependent modifications are also estimated by simulating a sidereal-time analysis. Our results suggest a dedicated search can improve on constraints from deep inelastic scattering by up to three orders in magnitude., Comment: 7 pages

Single-molecule magnets (SMMs) are promising candidates for molecular-scale data storage and processing due to their strong magnetic anisotropy and long spin relaxation times. However, as temperature rises, interactions between electronic states and lattice vibrations accelerate spin relaxation, significantly limiting their practical applications. Recently, ab initio simulations have made it possible to advance our understanding of phonon-induced magnetic relaxation, but significant deviations from experiments have often been observed. The description of molecules' electronic structure has been mostly based on complete active space self-consistent field (CASSCF) calculations, and the impact of electron correlation beyond the active space remains largely unexplored. In this study, we provide the first systematic investigation of spin-phonon relaxation in SMMs with post-CASSCF multiconfigurational methods, specifically CAS followed by second-order perturbation theory and multiconfiguration pair-density functional theory. Taking Co(II)- and Dy(III)-based SMMs as case studies, we analyze how electron correlation influences spin-phonon relaxation rates across a range of temperatures, comparing theoretical predictions with experimental observations. Our findings demonstrate that post-CASSCF treatments make it possible to achieve quantitative predictions for Co(II)-based SMMs. For Dy(III)-based systems, however, accurate predictions require consideration of additional effects, underscoring the urgent necessity of further advancing the study of the effects of electronic correlation in these complex systems.

Magnetic relaxation in coordination compounds is largely dominated by the interaction of the spin with phonons. Large zero-field splitting and exchange coupling values have been empirically found to strongly suppress spin relaxation and have been used as the main guideline for designing new molecular compounds. Although a comprehensive understanding of spin-phonon relaxation has been achieved for mononuclear complexes, only a qualitative picture is available for polynuclear compounds. Here we fill this critical knowledge gap by providing a full first-principle description of spin-phonon relaxation in an air-stable Co(II) dimer with both large single-ion anisotropy and exchange coupling. Simulations reproduce the experimental relaxation data with excellent accuracy and provide a microscopic understanding of Orbach and Raman relaxation pathways and their dependency on exchange coupling, zero-field splitting, and molecular vibrations. Theory and numerical simulations show that increasing cluster nuclearity to just four cobalt units would lead to a complete suppression of Raman relaxation. These results hold a general validity for single-molecule magnets, providing a deeper understanding of their relaxation and revised strategies for their improvement.

This study presents the first-ever investigation of spin-phonon coupling mechanisms in fullerene-based single-molecule magnets (SMMs) using ab initio CASSCF combined with DFT calculations. While lanthanide-based SMMs, particularly those with DyIII ions, are known for their impressive blocking temperatures and relaxation barriers, endohedral metallofullerene (EMFs) offer a unique platform for housing low-coordinated lanthanides within rigid carbon cages. We have explored the spin dynamics of in DyScS@C82 exhibiting among the highest blocking temperature (TB) reported. Through our computational analysis, we reveal that while the fullerene cage enhances crystal field splitting and provides structural stability without significantly contributing to spin-relaxation-driving low-energy phonons, the internal ionic motion emerges as the primary factor controlling spin relaxation and limiting blocking temperature. This computational investigation into the spin dynamics of EMF-based SMMs provides key insights into their magnetic behaviour for the first time an

We review lattice results related to pion, kaon, $D$-meson, $B$-meson, and nucleon physics with the aim of making them easily accessible to the nuclear and particle physics communities. More specifically, we report on the determination of the light-quark masses, the form factor $f_+(0)$ arising in the semileptonic $K \to \pi$ transition at zero momentum transfer, as well as the decay-constant ratio $f_K/f_\pi$ and its consequences for the CKM matrix elements $V_{us}$ and $V_{ud}$. We review the determination of the $B_K$ parameter of neutral kaon mixing as well as the additional four $B$ parameters that arise in theories of physics beyond the Standard Model. For the heavy-quark sector, we provide results for $m_c$ and $m_b$ as well as those for the decay constants, form factors, and mixing parameters of charmed and bottom mesons and baryons. These are the heavy-quark quantities most relevant for the determination of CKM matrix elements and the global CKM unitarity-triangle fit. We review the status of lattice determinations of the strong coupling constant $\alpha_s$. We review the determinations of nucleon charges from the matrix elements of both isovector and flavour-diagonal axial, scalar and tensor local quark bilinears, and momentum fraction, helicity moment and the transversity moment from one-link quark bilinears. We also review determinations of scale-setting quantities. Finally, in this review we have added a new section on the general definition of the low-energy limit of the Standard Model., Comment: 435 pages, 53 Figures, 190 tables. arXiv admin note: substantial text overlap with arXiv:2111.09849, arXiv:1902.08191, some corrections and updated references

Molecular and lattice vibrations are able to couple to the spin of electrons and lead to their relaxation and decoherence. Ab initio simulations have played a fundamental role in shaping our understanding of this process but further progress is hindered by their high computational cost. Here we present an accelerated computational framework based on machine-learning models for the prediction of molecular vibrations and spin-phonon coupling coefficients. We apply this method to three open-shell coordination compounds exhibiting long relaxation times and show that this approach achieves semi-to-full quantitative agreement with ab initio methods reducing the computational cost by about 80%. Moreover, we show that this framework naturally extends to molecular dynamics simulations, paving the way to the study of spin relaxation in condensed matter beyond simple equilibrium harmonic thermal baths.

We study online learning in constrained Markov decision processes (CMDPs) in which rewards and constraints may be either stochastic or adversarial. In such settings, Stradi et al.(2024) proposed the first best-of-both-worlds algorithm able to seamlessly handle stochastic and adversarial constraints, achieving optimal regret and constraint violation bounds in both cases. This algorithm suffers from two major drawbacks. First, it only works under full feedback, which severely limits its applicability in practice. Moreover, it relies on optimizing over the space of occupancy measures, which requires solving convex optimization problems, an highly inefficient task. In this paper, we provide the first best-of-both-worlds algorithm for CMDPs with bandit feedback. Specifically, when the constraints are stochastic, the algorithm achieves $\widetilde{\mathcal{O}}(\sqrt{T})$ regret and constraint violation, while, when they are adversarial, it attains $\widetilde{\mathcal{O}}(\sqrt{T})$ constraint violation and a tight fraction of the optimal reward. Moreover, our algorithm is based on a policy optimization approach, which is much more efficient than occupancy-measure-based methods.

We discuss models in which vectorlike quarks and a second Higgs doublet are simultaneously present and couple to the third generation of SM quarks. A general feature of these models is that cascade decays of vectorlike fermions into heavy Higgses (or vice versa, depending on their masses) dominate their respective branching ratios. The resulting collider signals involve a large multiplicity of $b$-jets and offer formidable experimental challenges. We present a detailed and realistic analysis of the expected sensitivity of dedicated searches at ATLAS and CMS., Comment: 26 pages, 22 figures

Magnetic anisotropy slows down magnetic relaxation and plays a prominent role in the design of permanent magnets. Coordination compounds of Co(II) in particular exhibit large magnetic anisotropy in the presence of low-coordination environments and have been used as single-molecule magnet prototypes. However, only a limited sampling of Cobalt's vast chemical space has been performed, potentially obscuring alternative chemical routes toward large magnetic anisotropy. Here we perform a computational high-throughput exploration of Co(II)'s chemical space in search of new single-molecule magnets. We automatically assemble a diverse set of about 15000 novel complexes of Co(II) and fully characterize them with multi-reference ab initio methods. More than 100 compounds exhibit magnetic anisotropy comparable to or larger than leading known compounds. The analysis of these results shows that compounds with record-breaking magnetic anisotropy can also be achieved with coordination four or higher, going beyond the established paradigm of two-coordinated linear complexes.

We use vector meson dominance to calculate non-perturbative contributions to the branching ratio of the rare decay $K^\pm \to \pi^\pm \nu\bar \nu$ stemming from matrix elements involving up-quark loops. The importance of this observable as well as of $K^0 \to \pi^0 l^+ l^-$ and of the direct CP violation parameter $\epsilon_K^{\prime}$ is then discussed in the context of a Unitarity Triangle sqtudy based on Kaon sector observables only., Comment: 22 pages, 5 figures

Magnetic resonance is a prime method for the study of chemical and biological structures and their dynamical processes. The interpretation of these experiments relies on considering the spin of electrons as the sole relevant degree of freedom. By applying ab inito open quantum systems theory to the full electronic wavefunction, here we show that contrary to this widespread framework the thermalization of the unpaired electron spin of two Cr(V) coordination compounds is driven by virtual transitions to excited states with energy higher than 20,000 cm$^{-1}$ instead of solely involving low-energy spin interactions such as Zeeman and hyperfine ones. Moreover, we found that a window of low-energy THz phonons contributes to thermalization, rather than a small number of high-energy vibrations. This work provides a drastic reinterpretation of relaxation in spin-1/2 systems and its chemical control strategies, and ultimately exemplifies the urgency of further advancing an ab initio approach to relaxometry.

The azimuthal correlation angle, $\Delta\phi$, between the scattered lepton and the leading jet in deep inelastic $e^{\pm}p$ scattering at HERA has been studied using data collected with the ZEUS detector at a centre-of-mass energy of $\sqrt{s} = 318 \;\mathrm{GeV}$, corresponding to an integrated luminosity of $326 \;\mathrm{pb}^{-1}$. A measurement of jet cross sections in the laboratory frame was made in a fiducial region corresponding to photon virtuality $10 \;\mathrm{GeV}^2 < Q^2 < 350 \;\mathrm{GeV}^2$, inelasticity $0.04 < y < 0.7$, outgoing lepton energy $E_e > 10 \;\mathrm{GeV}$, lepton polar angle $140^\circ < \theta_e < 180^\circ$, jet transverse momentum $2.5 \;\mathrm{GeV} < p_\mathrm{T,jet} < 30 \;\mathrm{GeV}$, and jet pseudorapidity $-1.5 < \eta_\mathrm{jet} < 1.8$. Jets were reconstructed using the $k_\mathrm{T}$ algorithm with the radius parameter $R = 1$. The leading jet in an event is defined as the jet that carries the highest $p_\mathrm{T,jet}$. Differential cross sections, $d\sigma/d\Delta\phi$, were measured as a function of the azimuthal correlation angle in various ranges of leading-jet transverse momentum, photon virtuality and jet multiplicity. Perturbative calculations at $\mathcal{O}(\alpha_{s}^2)$ accuracy successfully describe the data within the fiducial region, although a lower level of agreement is observed near $\Delta\phi \rightarrow \pi$ for events with high jet multiplicity, due to limitations of the perturbative approach in describing soft phenomena in QCD. The data are equally well described by Monte Carlo predictions that supplement leading-order matrix elements with parton showering.

In constrained Markov decision processes (CMDPs) with adversarial rewards and constraints, a well-known impossibility result prevents any algorithm from attaining both sublinear regret and sublinear constraint violation, when competing against a best-in-hindsight policy that satisfies constraints on average. In this paper, we show that this negative result can be eased in CMDPs with non-stationary rewards and constraints, by providing algorithms whose performances smoothly degrade as non-stationarity increases. Specifically, we propose algorithms attaining $\tilde{\mathcal{O}} (\sqrt{T} + C)$ regret and positive constraint violation under bandit feedback, where $C$ is a corruption value measuring the environment non-stationarity. This can be $\Theta(T)$ in the worst case, coherently with the impossibility result for adversarial CMDPs. First, we design an algorithm with the desired guarantees when $C$ is known. Then, in the case $C$ is unknown, we show how to obtain the same results by embedding such an algorithm in a general meta-procedure. This is of independent interest, as it can be applied to any non-stationary constrained online learning setting.

The first model-independent sensitivity to CPT violation in the top-quark sector is extracted from ATLAS and CMS measurements of the top and antitop kinematical mass difference. We find that the temporal component of a CPT-violating background field interacting with the top-quark vector current is restricted within the interval $[-0.13,0.29]$ GeV at 95% confidence level., Comment: 6 pages, journal version

We present theoretical predictions for observables in inclusive $\bar{B}\to X_s \ell^+\ell^-$ suitable for measurements at hadron colliders through a sum-over-exclusive approach. At low $q^2$ we calculate the branching ratio and three angular observables. At high $q^2$ we provide the branching ratio and the ratio of the $\bar B \to X_s \ell^+\ell^-$ rate with respect to the inclusive $\bar B \to X_u \ell \bar\nu$ rate with the same phase-space cut. We compare our predictions to an extraction of the experimental rate through a sum-over-exclusive method using branching ratios of the exclusive $\bar B \to K^{(*)}\mu^+\mu^-$ modes measured at LHCb. Our analysis does not support a recent claim about a deficit in the inclusive branching ratio in the high-$q^2$ region. Finally, we present current model-independent bounds on new physics and emphasize the potential of complementary analyses of $\bar{B}\to X_s \ell^+\ell^-$ at Belle II and the LHC., Comment: 22 pages, 5 figures, 2 tables

Motivated by new physics models which lead to final states containing a high multiplicity of bottom and top quarks, we develop a tagging strategy to suppress reducible and non-reducible multi-jet backgrounds. The idea takes advantage of the properties of light parton showers and of the gluon fragmentation into heavy quarks to reject jets that do not originate from a bottom quark., Comment: 23 pages, 16 figures. Version accepted for publication on JHEP

Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photo-chemistry, to spin relaxation and electronic transport. The simulation of vibronic coupling with multi-reference wavefunction methods has been largely applied to organic compounds, and only early efforts are available for open-shell systems such as transition metal and lanthanide complexes. In this work, we derive a numerical strategy to differentiate the molecular electronic Hamiltonian in the context of multi-reference ab initio methods and inclusive of spin-orbit coupling effects. We then provide a formulation of open quantum system dynamics able to predict the time evolution of the electrons' density matrix under the influence of a Markovian phonon bath up to fourth-order perturbation theory. We apply our method to Co(II) and Dy(III) molecular complexes exhibiting long spin relaxation times and successfully validate our strategy against the use of an effective spin Hamiltonian. Our study shed light on the nature of vibronic coupling, the importance of electronic excited states in spin relaxation, and the need for high-level computational chemistry to quantify it.

A new measurement of inclusive-jet cross sections in the Breit frame in neutral current deep inelastic scattering using the ZEUS detector at the HERA collider is presented. The data were taken in the years 2004 to 2007 at a centre-of-mass energy of $318\,\text{GeV}$ and correspond to an integrated luminosity of $347\,\text{pb}^{-1}$. Massless jets, reconstructed using the $k_t$-algorithm in the Breit reference frame, have been measured as a function of the squared momentum transfer, $Q^2$, and the transverse momentum of the jets in the Breit frame, $p_{\perp,\text{Breit}}$. The measured jet cross sections are compared to previous measurements and to perturbative QCD predictions. The measurement has been used in a next-to-next-to-leading-order QCD analysis to perform a simultaneous determination of parton distribution functions of the proton and the strong coupling, resulting in a value of $\alpha_s(M_Z^2) = 0.1142 \pm 0.0017~\text{(experimental/fit)}$ ${}^{+0.0006}_{-0.0007}~\text{(model/parameterisation)}$ ${}^{+0.0006}_{-0.0004}~\text{(scale)}$, whose accuracy is improved compared to similar measurements. In addition, the running of the strong coupling is demonstrated using data obtained at different scales., Comment: 42 pages, 10 figures

Data economy relies on data-driven systems and complex machine learning applications are fueled by them. Unfortunately, however, machine learning models are exposed to fraudulent activities and adversarial attacks, which threaten their security and trustworthiness. In the last decade or so, the research interest on adversarial machine learning has grown significantly, revealing how learning applications could be severely impacted by effective attacks. Although early results of adversarial machine learning indicate the huge potential of the approach to specific domains such as image processing, still there is a gap in both the research literature and practice regarding how to generalize adversarial techniques in other domains and applications. Fraud detection is a critical defense mechanism for data economy, as it is for other applications as well, which poses several challenges for machine learning. In this work, we describe how attacks against fraud detection systems differ from other applications of adversarial machine learning, and propose a number of interesting directions to bridge this gap.

The hadronic mass spectrum of inclusive $\bar{B} \to X_s \ell^+ \ell^-$ is investigated at next to leading order in the heavy quark expansion. For mild cuts on the hadronic mass, the expansion, which applies when the cut is released, remains convergent. However, the cuts used at BaBar and Belle to reduce backgrounds from charged current semileptonic processes are too severe for a description in terms of matrix elements of local operators to apply. Strategies for interpolating between the two regions are discussed., Comment: 24 pages, 6 figures. Matches published version. Analytical results unchanged, numerical results changed due to change of scheme and input parameters

Machine-learning force fields enable an accurate and universal description of the potential energy surface of molecules and materials on the basis of a training set of ab initio data. However, large-scale applications of these methods rest on the possibility to train accurate machine learning models with a small number of ab initio data. In this respect, active-learning strategies, where the training set is self-generated by the model itself, combined with linear machine-learning models are particularly promising. In this work, we explore an active-learning strategy based on linear regression and able to predict the model's uncertainty on predictions for molecular configurations not sampled by the training set, thus providing a straightforward recipe for the extension of the latter. We apply this strategy to the spectral neighbor analysis potential and show that only tens of ab initio simulations of atomic forces are required to generate stable force fields for room-temperature molecular dynamics at or close to chemical accuracy. Moreover, the method does not necessitate any conformational pre-sampling, thus requiring minimal user intervention and parametrization.

Lorentz and CPT symmetry in the quark sector of the Standard Model are studied in the context of an effective field theory using ZEUS $e^{\pm} p$ data. Symmetry-violating effects can lead to time-dependent oscillations of otherwise time-independent observables, including scattering cross sections. An analysis using five years of inclusive neutral-current deep inelastic scattering events corresponding to an integrated HERA luminosity of $372\; \text{pb}^{-1}$ at $\sqrt{s} = 318$ Gev has been performed. No evidence for oscillations in sidereal time has been observed within statistical and systematic uncertainties. Constraints, most for the first time, are placed on 42 coefficients parameterising dominant CPT-even dimension-four and CPT-odd dimension-five spin-independent modifications to the propagation and interaction of light quarks., Comment: 36 pages, 12 figures. Additional material included as an ancillary file for this arXiv entry

Paramagnetic defects in diamond and hexagonal boron nitride possess a unique combination of spin and optical properties that make them prototypical solid-state qubits. Despite the coherence of these spin qubits being critically limited by spin-phonon relaxation, a full understanding of this process is not yet available. Here we apply ab initio spin dynamics simulations to this problem and quantitatively reproduce the experimental temperature dependence of spin relaxation time and spin coherence time. We demonstrate that low-frequency two-phonon modulations of the zero-field splitting are responsible for spin relaxation and decoherence, and point to the nature of vibrations in 2-dimensional materials as the culprit for their shorter coherence time. These results provide a novel interpretation to spin-phonon decoherence in solid-state paramagnetic defects, offer a new strategy to correctly interpret experimental results, and pave the way for the accelerated design of new spin qubits.

We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) framework for efficient quantum simulations of chemical systems on near-term quantum computers. To this end, our ADAPT-VQE-SCF approach combines the idea of generating an ansatz with a small number of parameters, resulting in shallow-depth quantum circuits with a direct minimization of an energy expression which is correct to second order with respect to changes in the molecular orbital basis. Our numerical analysis, including calculations for the transition metal complex ferrocene (Fe$\rm (C_5H_5)_2$), indicates that convergence in the self-consistent orbital optimization loop can be reached without a considerable increase in the number of two-qubit gates in the quantum circuit by comparison to a VQE optimization in the initial molecular orbital basis. Moreover, the orbital optimization can be carried out simultaneously within each iteration of the ADAPT-VQE cycle. ADAPT-VQE-SCF thus allows us to implement a routine analogous to CASSCF, a cornerstone of state-of-the-art computational chemistry, in a hardware-efficient manner on near-term quantum computers. Hence, ADAPT-VQE-SCF paves the way towards a paradigm shift for quantitative quantum-chemistry simulations on quantum computers by requiring fewer qubits and opening up for the use of large and flexible atomic orbital basis sets in contrast to earlier methods that are predominantly based on the idea of full active spaces with minimal basis sets., Comment: 21 pages, 5 figures

This is the Snowmass2021 Energy Frontier (EF) Beyond the Standard Model (BSM) report. It combines the EF topical group reports of EF08 (Model-specific explorations), EF09 (More general explorations), and EF10 (Dark Matter at Colliders). The report includes a general introduction to BSM motivations and the comparative prospects for proposed future experiments for a broad range of potential BSM models and signatures, including compositeness, SUSY, leptoquarks, more general new bosons and fermions, long-lived particles, dark matter, charged-lepton flavor violation, and anomaly detection., Comment: 108 pages + 38 pages references and appendix, 37 figures, Report of the Topical Group on Beyond the Standard Model Physics at Energy Frontier for Snowmass 2021. The first nine authors are the Conveners, with Contributions from the other authors

The study of how spin interacts with lattice vibrations and relaxes to equilibrium provides unique insights on its chemical environment and the relation between electronic structure and molecular composition. Despite its importance for several disciplines, ranging from magnetic resonance to quantum technologies, a convincing interpretation of spin dynamics in crystals of magnetic molecules is still lacking due to the challenging experimental determination of the correct spin relaxation mechanism. We apply ab initio spin dynamics to a series of twelve coordination complexes of Co(II) and Dy(III) ions selected among $\sim$240 compounds that largely cover the literature on single-molecule magnets and well represent different regimes of spin relaxation. Simulations reveal that the Orbach spin relaxation rate of known compounds mostly depends on the ions' zero-field splitting and little on the details of molecular vibrations. Raman relaxation is instead found to be also significantly affected by the features of low-energy phonons. These results provide a complete understanding of the factors limiting spin lifetime in single-molecule magnets and revisit years of experimental investigations by making it possible to transparently distinguish Orbach and Raman relaxation mechanisms.