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The dispersive approach to the hadronic light-by-light contribution to the muon $g-2$ involves an integral over three virtual photon momenta appearing in the light-by-light tensor. Building upon previous works, we systematically derive short-distance constraints in the region where two momenta are large compared to the third, the so-called Melnikov-Vainshtein or corner region. We include gluonic corrections for the different scalar functions appearing in a Lorentz decomposition of the underlying tensor, and explicitly check analytic agreement with alternative operator product expansions in overlapping regimes of validity, and observe a very strong pattern of cancellations for the final $g-2$ integrand. The last observation suggests that a very compact expression only containing the axial current form factors can give a good approximation of the corner region of the hadronic light-by-light.

We present high-quality reference data for two fundamentally important groups of molecular properties related to a compound's utility as a lithium battery electrolyte. The first one is energy changes associated with charge excitations of molecules, namely ionization potential and electron affinity. They were estimated for 7000 randomly chosen molecules with up to 9 non-hydrogen atoms C, N, O, and F (QM9 dataset) using DH-HF, DF-HF-CABS, PNO-LMP2-F12, and PNO-LCCSD(T)-F12 methods as implemented in Molpro software with aug-cc-pVTZ basis set; additionally, we provide the corresponding atomization energies at these levels of theory, as well as CPU time and disk space used during the calculations. The second one is solvation energies for 39 different solvents, which we estimate for 18361 molecules connected to battery design (Electrolyte Genome Project dataset), 309463 randomly chosen molecules with up to 17 non-hydrogen atoms C, N, O, S, and halogens (GDB17 dataset), as well as 88418 amons of ZINC database of commercially available compounds and 37772 amons of GDB17. For these calculations we used the COnductor-like Screening MOdel for Real Solvents (COSMO-RS) method; we additionally provide estimates of gas-phase atomization energies, as well as information about conformers considered during the COSMO-RS calculations, namely coordinates, energies, and dipole moments.

We provide the first ab-initio calculation of the Euclidean long-distance window of the isospin symmetric light-quark connected contribution to the hadronic vacuum polarization for the muon $g-2$ and find $a_\mu^{\rm LD,iso,conn,ud} = 411.4(4.3)(2.4) \times 10^{-10}$. We also provide the currently most precise calculation of the total isospin symmetric light-quark connected contribution, $a_\mu^{\rm iso,conn,ud} = 666.2(4.3)(2.5) \times 10^{-10}$, which is more than 4$\sigma$ larger compared to the data-driven estimates of Boito et al. 2022 and 1.7$\sigma$ larger compared to the lattice QCD result of BMW20., Comment: 12 pages, 9 figures

In this talk we present some preliminary results and discuss the prospects of determining the leading structure-dependent finite-volume effects in the hadronic vacuum polarisation associated to order $e^2$ electromagnetic corrections. In the quantum electrodynamics prescription $\textrm{QED}_{\textrm{L}}$ these arise at order $1/L^3$ in the large-volume expansion, which is also the leading order because of the neutrality of the currents defining the underlying correlation function. Knowing the size of the finite-volume effects in question is relevant for determinations of the leading isospin-breaking corrections to the muon anomalous magnetic moment coming from the hadronic vacuum polarisation., Comment: Proceedings for The 41st International Symposium on Lattice Field Theory (Lattice 2024), July 28th - August 3rd, 2024, University of Liverpool

Machine-learned force fields have transformed the atomistic modelling of materials by enabling simulations of ab initio quality on unprecedented time and length scales. However, they are currently limited by: (i) the significant computational and human effort that must go into development and validation of potentials for each particular system of interest; and (ii) a general lack of transferability from one chemical system to the next. Here, using the state-of-the-art MACE architecture we introduce a single general-purpose ML model, trained on a public database of 150k inorganic crystals, that is capable of running stable molecular dynamics on molecules and materials. We demonstrate the power of the MACE-MP-0 model - and its qualitative and at times quantitative accuracy - on a diverse set problems in the physical sciences, including the properties of solids, liquids, gases, chemical reactions, interfaces and even the dynamics of a small protein. The model can be applied out of the box and as a starting or "foundation model" for any atomistic system of interest and is thus a step towards democratising the revolution of ML force fields by lowering the barriers to entry., Comment: 119 pages, 63 figures, 37MB PDF

The anomalous Lagrangian in mesonic Chiral Perturbation Theory, of odd intrinsic parity, is determined to next-to-next-to-leading order thereby completing the order $p^8$ Lagrangian. A schematic view of its construction with the MINIBAR package for Mathematica is presented and the final operator count is discussed for a general number of light quark flavours as well as for the physical cases $N_f=2,3$. The number of operators in our explicit construction of the Lagrangian basis is consistent with the number derived using the Hilbert series in the literature., Comment: 6 pages. Contribution to EPS-HEP2023 (21-25 August, 2023, Hamburg, Germany)

Designing cable harnesses can be time-consuming and complex due to many design and manufacturing aspects and rules. Automating the design process can help to fulfil these rules, speed up the process, and optimize the design. To accommodate this, we formulate a harness routing optimization problem to minimize cable lengths, maximize bundling by rewarding shared paths, and optimize the cables' spatial location with respect to case-specific information of the routing environment, e.g., zones to avoid. A deterministic and computationally effective cable harness routing algorithm has been developed to solve the routing problem and is used to generate a set of cable harness topology candidates and approximate the Pareto front. Our approach was tested against a stochastic and an exact solver and our routing algorithm generated objective function values better than the stochastic approach and close to the exact solver. Our algorithm was able to find solutions, some of them being proven to be near-optimal, for three industrial-sized 3D cases within reasonable time (in magnitude of seconds to minutes) and the computation times were comparable to those of the stochastic approach., Comment: 14 pages, submitted for publication

Kaon physics is at a turning point -- while the rare-kaon experiments NA62 and KOTO are in full swing, the end of their lifetime is approaching and the future experimental landscape needs to be defined. With HIKE, KOTO-II and LHCb-Phase-II on the table and under scrutiny, it is a very good moment in time to take stock and contemplate about the opportunities these experiments and theoretical developments provide for particle physics in the coming decade and beyond. This paper provides a compact summary of talks and discussions from the Kaons@CERN 2023 workshop., Comment: 55 pages, Summary of Kaons@CERN 23 workshop, references updated, typos fixed, version as published in EPJC

We report a molecular dynamics simulation investigating the dynamics of a simple liquid in the proximity to a non-interacting smooth confining wall. A strong enhancement of the liquid diffusion is observed within the layers adjacent to the wall. We present an analysis of these results in terms of the scaling law earlier reported by one of us that relates the liquid diffusion rate to the excess entropy. It is demonstrated that this scaling law can successfully account for the observed diffusion enhancement in the liquid near to the confining wall. We show that the proximity of a confining wall results in the decrease of (the absolute value of) the local excess entropy in the liquid layers closest to the wall which induces the observed diffusion enhancement in these layers. These results thereby show that the application scope of the scaling law which has so far only been used for the description of the bulk liquid diffusion can be extended to the diffusion in liquids under nano-scale confinement.

We derive the order $p^8$ Lagrangian of odd intrinsic parity for mesonic chiral perturbation theory, and provide the resulting operator basis in the supplementary material. Neglecting the non-zero singlet trace, we find $999$ operators for a general number of quark flavours $N_f$, $705$ for $N_f=3$ and $92$ for $N_f=2$. Our numbers agree with those obtained through the Hilbert series approach in the literature. Including a singlet trace, as needed for the physical case of $N_f=2$, instead yields $1210$ operators for a general $N_f$, $892$ for $N_f=3$ and $211$ for $N_f=2$.

We consider electromagnetic finite-volume effects through order $1/L^3$ in different formulations of QED, where $L$ is the periodicity of the spatial volume. An inherent problem at this order is the appearance of structure-dependent quantities related to form factors and the analytical structure of the correlation functions. The non-local constraint of the widely used QED$_{\textrm{L}}$ regularization gives rise to structure-dependent effects that are difficult to evaluate analytically and can act as a precision bottleneck in lattice calculations. For this reason, we consider general volume expansions relevant for the mass spectrum as well as leptonic decay rates in QED$_{\textrm{C}}$, QED$_{\textrm{L}}$ and QED$_{\textrm{L}}^{\textrm{IR}}$, the latter being a class of non-local formulations generalising QED$_{\textrm{L}}$. One choice within this class is QED$_{\textrm{r}}$, first introduced at this conference, and we show that the effects of non-locality for the $1/L^3$ term in the expansion can be removed. We observe that there are still $1/L^3$ contributions unrelated to the (non-)locality of the studied QED formulations, but rather to collinear singularities in the physical amplitudes., Comment: Proceedings The 40th International Symposium on Lattice Field Theory (Lattice 2023), July 31st - August 4th, 2023, Fermi National Accelerator Laboratory. 7 pages

For many machine learning applications in science, data acquisition, not training, is the bottleneck even when avoiding experiments and relying on computation and simulation. Correspondingly, and in order to reduce cost and carbon footprint, training data efficiency is key. We introduce minimal multilevel machine learning (M3L) which optimizes training data set sizes using a loss function at multiple levels of reference data in order to minimize a combination of prediction error with overall training data acquisition costs (as measured by computational wall-times). Numerical evidence has been obtained for calculated atomization energies and electron affinities of thousands of organic molecules at various levels of theory including HF, MP2, DLPNO-CCSD(T), DFHFCABS, PNOMP2F12, and PNOCCSD(T)F12, and treating tens with basis sets TZ, cc-pVTZ, and AVTZ-F12. Our M3L benchmarks for reaching chemical accuracy in distinct chemical compound sub-spaces indicate substantial computational cost reductions by factors of $\sim$ 1.01, 1.1, 3.8, 13.8 and 25.8 when compared to heuristic sub-optimal multilevel machine learning (M2L) for the data sets QM7b, QM9$^\mathrm{LCCSD(T)}$, EGP, QM9$^\mathrm{CCSD(T)}_\mathrm{AE}$, and QM9$^\mathrm{CCSD(T)}_\mathrm{EA}$, respectively. Furthermore, we use M2L to investigate the performance for 76 density functionals when used within multilevel learning and building on the following levels drawn from the hierarchy of Jacobs Ladder:~LDA, GGA, mGGA, and hybrid functionals. Within M2L and the molecules considered, mGGAs do not provide any noticeable advantage over GGAs. Among the functionals considered and in combination with LDA, the three on average top performing GGA and Hybrid levels for atomization energies on QM9 using M3L correspond respectively to PW91, KT2, B97D, and $\tau$-HCTH, B3LYP$\ast$(VWN5), TPSSH.

Optimizing a target function over the space of organic molecules is an important problem appearing in many fields of applied science, but also a very difficult one due to the vast number of possible molecular systems. We propose an Evolutionary Monte Carlo algorithm for solving such problems which is capable of straightforwardly tuning both exploration and exploitation characteristics of an optimization procedure while retaining favourable properties of genetic algorithms. The method, dubbed MOSAiCS (Metropolis Optimization by Sampling Adaptively in Chemical Space), is tested on problems related to optimizing components of battery electrolytes, namely minimizing solvation energy in water or maximizing dipole moment while enforcing a lower bound on the HOMO-LUMO gap; optimization was done over sets of molecular graphs inspired by QM9 and Electrolyte Genome Project (EGP) datasets. MOSAiCS reliably generated molecular candidates with good target quantity values, which were in most cases better than the ones found in QM9 or EGP. While the optimization results presented in this work sometimes required up to $10^{6}$ QM calculations and were thus only feasible thanks to computationally efficient ab initio approximations of properties of interest, we discuss possible strategies for accelerating MOSAiCS using machine learning approaches.

The FREIA Laboratory at Uppsala University, Sweden, has completed the evaluation of 13 double-spoke cavity cryomodules for ESS. This is the first time double-spoke cavities will be deployed in a real machine. This paper summarizes testing procedures and statistics of the results and lessons learned., Comment: The 21st International Conference on Radio-Frequency Superconductivity (SRF 2023)

We report on the physical-point RBC/UKQCD calculation of the leading isospin-breaking corrections to light-meson leptonic decays. This is highly relevant for future precision tests in the flavour physics sector, in particular the first-row unitarity of the Cabibbo-Kobayashi-Maskawa matrix containing the elements $V_{us}$ and $V_{ud}$. The simulations were performed using Domain-Wall fermions for $2+1$ flavours, and with isospin-breaking effects included perturbatively in the path integral through order $\alpha$ and $(m_u - m_d)/\Lambda _{\mathrm{QCD}}$. We use QED$_{\mathrm{L}}$ for the inclusion of electromagnetism, and discuss here the non-locality of this prescription which has significant impact on the infinite-volume extrapolation., Comment: Proceedings for The 39th International Symposium on Lattice Field Theory, 8th-13th August, 2022, Rheinische Friedrich-Wilhelms-Universit\"at Bonn, Bonn, Germany

The muon anomalous magnetic moment continues to attract attention due to the possible tension between the experimentally measured value and the theoretical Standard Model prediction. With the aim to reduce the uncertainty on the hadronic light-by-light contribution to the magnetic moment, we derive short-distance constraints in the Melnikov-Vainshtein regime which are useful for data-driven determinations. In this kinematical region, two of the four electromagnetic currents are close in the four-point function defining the hadronic light-by-light tensor. To obtain the constraints, we develop a systematic operator product expansion of the tensor in question to next-to-leading order in the expansion in operators. We evaluate the leading in $\alpha_s$ contributions and derive constraints for the next-to-leading operators that are also valid nonperturbatively., Comment: 35 pages, 4 figures. Published version

The decreasing uncertainties in theoretical predictions and experimental measurements of several hadronic observables related to weak processes, which in many cases are now smaller than $\mathrm{O}(1\%)$, require theoretical calculations to include subleading corrections that were neglected so far. Precise determinations of leptonic and semi-leptonic decay rates, including QED and strong isospin-breaking effects, can play a central role in solving the current tensions in the first-row unitarity of the CKM matrix. In this work we present the first RBC/UKQCD lattice calculation of the isospin-breaking corrections to the ratio of leptonic decay rates of kaons and pions into muons and neutrinos. The calculation is performed with $N_\mathrm{f}=2+1$ dynamical quarks close to the physical point and domain wall fermions in the M\"obius formulation are employed. Long-distance QED interactions are included according to the $\mathrm{QED_L}$ prescription and the crucial role of finite-volume electromagnetic corrections in the determination of leptonic decay rates, which produce a large systematic uncertainty, is extensively discussed. Finally, we study the different sources of uncertainty on $|V_\mathrm{us}|/|V_\mathrm{ud}|$ and observe that, if finite-volume systematics can be reduced, the error from isospin-breaking corrections is potentially sub-dominant in the final precision of the ratio of the CKM matrix elements., Comment: 66 pages, 23 figures and 4 tables

The muon anomalous magnetic moment continues to attract interest due to the potential tension between experimental measurement [1,2] and the Standard Model prediction [3]. The hadronic light-by-light contribution to the magnetic moment is one of the two diagrammatic topologies currently saturating the theoretical uncertainty. With the aim of improving precision on the hadronic light-by-light in a data-driven approach founded on dispersion theory [4,5], we derive various short-distance constraints of the underlying correlation function of four electromagnetic currents. Here, we present our previous progress in the purely short-distance regime and current efforts in the so-called Melnikov-Vainshtein limit., Comment: Proceedings for "The XVth Quark Confinement and the Hadron Spectrum conference", Stavanger, Norway, August 2022

We discuss the prospects for improving the precision on the hadronic corrections to the anomalous magnetic moment of the muon, and the plans of the Muon $g-2$ Theory Initiative to update the Standard Model prediction., Comment: Contribution to the US Community Study on the Future of Particle Physics (Snowmass 2021)

We report the discovery and analysis of a massive, compact, hierarchical triple system (TIC 470710327) initially identified by citizen scientists in data obtained by NASA's Transiting Exoplanet Survey Satellite (TESS). Spectroscopic follow-up observations obtained with the HERMES spectrograph, combined with eclipse timing variations (ETVs), confirm that the system is comprised of three OB stars, with a compact 1.10 d eclipsing binary and a non-eclipsing tertiary on a 52.04 d orbit. Dynamical modelling of the system (from radial velocity and ETVs) reveal a rare configuration wherein the tertiary star (O9.5-B0.5V; 14-17 M$_{\odot}$) is more massive than the combined mass of the inner binary (10.9-13.2 M$_{\odot}$). Given the high mass of the tertiary, we predict that this system will undergo multiple phases of mass transfer in the future, and likely end up as a double neutron star gravitational wave progenitor or an exotic Thorne-Zytkow object. Further observational characterisation of this system promises constraints on both formation scenarios of massive stars as well as their exotic evolutionary end-products., Comment: Accepted for publication in MNRAS (11 pages, 8 figures)

In recent years, lattice determinations of non-perturbative quantities such as $f_K$ and $f_\pi$, which are relevant for $V_{us}$ and $V_{ud}$, have reached an impressive precision of $\mathcal{O}(1\%)$ or better. To make further progress, electromagnetic and strong isospin breaking effects must be included in lattice QCD simulations. We present the status of the RBC/UKQCD lattice calculation of isospin-breaking corrections to light meson leptonic decays. This computation is performed in a (2+1)-flavor QCD simulation using Domain Wall Fermions with near-physical quark masses. The isospin-breaking effects are implemented via a perturbative expansion of the action in $\alpha$ and $(m_u-m_d)$. In this calculation, we work in the electro-quenched approximation and the photons are implemented in the Feynman gauge and $\text{QED}_\text{L}$ formulation., Comment: 11 pages, 4 figures; Updated Author(s) metadata