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Search for a light charged Higgs boson in $t \rightarrow H^{\pm } b$ decays, with $H^{\pm } \rightarrow cs$, in $pp$ collisions at $\sqrt{s}={13}\hbox { TeV}$ with the ATLAS detector

A search for a light charged Higgs boson produced in decays of the top quark, $t \rightarrow H^{\pm } b$ with $H^{\pm } \rightarrow cs$, is presented. This search targets the production of top-quark pairs $t\bar{t} \rightarrow WbH^{\pm } b$, with $W \rightarrow ℓv(ℓ = e, μ)$, resulting in a lepton-plus-jets final state characterised by an isolated electron or muon and at least four jets. The search exploits b-quark and c-quark identification techniques as well as multivariate methods to suppress the dominant $t\bar{t}$ background. The data analysed correspond to 140 fb -1 of $pp$ collisions at $\sqrt{s}$ = 13 TeV recorded with the ATLAS detector at the LHC between 2015 and 2018. Observed (expected) 95% confidence-level upper limits on the branching fraction $\mathscr{B}(t \rightarrow H^{\pm } b)$, assuming $\mathscr{B}(t \rightarrow Wb) + \mathscr{B}(t \rightarrow H^{\pm }(\rightarrow cs)b$, are set between 0.066% (0.077%) and 3.6% (2.3%) for a charged Higgs boson with a mass between 60 and 168 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species

Here, the fidelity of combustion simulations is strongly dependent on the accuracy of the underlying thermochemical properties for the core combustion species that arise as intermediates and products in the chemical conversion of most fuels. High level theoretical evaluations are coupled with a wide-ranging implementation of the Active Thermochemical Tables (ATcT) approach to obtain well-validated high fidelity predictions for the 0 K heat of formation for a large set of core combustion species. In particular, high level ab initio electronic structure based predictions are obtained for a set of 348 C, N, O, and H containing species, which corresponds to essentially all core combustion species with 34 or fewer electrons. The theoretical analyses incorporate various high level corrections to base CCSD(T)/cc-pVnZ analyses (n = T or Q) using H 2 , CH 4 , H 2 O, and NH 3 as references. Corrections for the complete-basis-set limit, higher-order excitations, anharmonic zeropoint energy, core–valence, relativistic, and diagonal Born–Oppenheimer effects are ordered in decreasing importance. Independent ATcT values are presented for a subset of 150 species. The accuracy of the theoretical predictions is explored through (i) examination of the magnitude of the various corrections, (ii) comparisons with other high level calculations, and (iii) through comparison with the ATcT values. The estimated 2σ uncertainties of the three methods devised here, ANL0, ANL0-F12, and ANL1, are in the range of ±1.0–1.5 kJ/mol for single-reference and moderately multireference species, for which the calculated higher order excitations are 5 kJ/mol or less. In addition to providing valuable references for combustion simulations, the subsequent inclusion of the current theoretical results into the ATcT thermochemical network is expected to significantly improve the thermochemical knowledge base for less-well studied species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Floquet dynamics of disordered bands with isolated critical energies

We investigate localization properties of driven models which exhibit a subextensive number of extended states in the static setting. We consider instances where the extended modes are or are not protected by topological considerations. To this end, we contrast the strongly driven, disordered, lowest Landau level, which we refer to as the random Landau model (RLM), with the random dimer model (RDM); the RDM also has a subextensive set of delocalized modes in the middle of the spectrum whose origin is not topological. We map the driven models on to a higher-dimensional effective model and numerically compute the localization length as a function of disorder strength, drive amplitude, and frequency using the recursive Green's function method. Our numerical results indicate that, in the presence of a strong drive (low frequency and/or large drive amplitude), the topologically protected RLM continues to exhibit a spectrum with both localized and delocalized (or critical) modes, but the spectral range of delocalized modes is enhanced by the driving. This occurs due to an admixture of the localized modes with extended modes arising due to the topologically protected critical energy in the middle of the spectrum. On the other hand, in the RDM, a weak drive immediately localizes the entire spectrum. This occurs in contrast to the naive expectation from perturbation theory that mixing between localized and delocalized modes generically enhances the delocalization of all modes. Our work highlights the importance of the origin of the delocalized modes in the localization properties of the corresponding Floquet model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

SU-F-T-355: Evaluation of Knowledge-Based Planning Model for the Cervical Cancer Radiotherapy

Purpose: The Varian RapidPlan™ is a commercial knowledge-based optimization process which uses a set of clinically used treatment plans to train a model that can predict individualized dose-volume objectives. The purpose of this study is to evaluate the performance of RapidPlan to generate intensity modulated radiation therapy (IMRT) plans for cervical cancer. Methods: Totally 70 IMRT plans for cervical cancer with varying clinical and physiological indications were enrolled in this study. These patients were all previously treated in our institution. There were two prescription levels usually used in our institution: 45Gy/25 fractions and 50.4Gy/28 fractions. 50 of these plans were selected to train the RapidPlan model for predicting dose-volume constraints. After model training, this model was validated with 10 plans from training pool(internal validation) and additional other 20 new plans(external validation). All plans used for the validation were re-optimized with the original beam configuration and the generated priorities from RapidPlan were manually adjusted to ensure that re-optimized DVH located in the range of the model prediction. DVH quantitative analysis was performed to compare the RapidPlan generated and the original manual optimized plans. Results: For all the validation cases, RapidPlan based plans (RapidPlan) showed similar or superior results compared to the manual optimized ones. RapidPlan increased the result of D98% and homogeneity in both two validations. For organs at risk, the RapidPlan decreased mean doses of bladder by 1.25Gy/1.13Gy (internal/external validation) on average, with p=0.12/p<0.01. The mean dose of rectum and bowel were also decreased by an average of 2.64Gy/0.83Gy and 0.66Gy/1.05Gy,with p<0.01/ p<0.01and p=0.04/<0.01 for the internal/external validation, respectively. Conclusion: The RapidPlan model based cervical cancer plans shows ability to systematically improve the IMRT plan quality. It suggests that RapidPlan has great potential to make the treatment planning process more efficient.

60 APPLIED LIFE SCIENCES↗

Optimizing Tensor Contractions in CCSD(T) for Efficient Execution on GPUs

Tensor contractions are higher dimensional analogs of matrix multiplications, used in many computational contexts such as high order models in quantum chemistry, deep learning, nite element methods etc. In contrast to the wide availability of high-performance libraries for matrix multiplication on GPUs, the same is not true for tensor contractions. In this paper, we address the optimization of a set of symmetrized tensor contractions that form the computational bottleneck in the CCSD(T) coupled-cluster method in computational chemistry suites like NWChem. Some of the challenges in optimizing tensor contractions that arise in practice from the variety of dimensionalities and shapes for tensors include effective mapping of the high-dimensional iteration space to threads, choice of data buffering in shared-memory and registers, and tile sizes for multi-level tiling. Furthermore, in the case of symmetrized tensor contractions in CCSD(T), it is also a challenge to fuse contractions to reduce data movement cost by exploiting reuse of intermediate tensors. In this paper, we developed an efficient GPU implementation of the tensor contractions in CCSD(T) using shared-memory buffering, register tiling, loop fusion and register transpose. Experimental results demonstrate significant improvement over the current state-of-the-art.

Kim, Jinsung↗

Surface Water: Stage, Temperature and Discharge, Teller Road Mile Marker 27, Seward Peninsula, Alaska, 2016-2021

Surface water data were collected at one location in the Teller Mile 27 (TL_MM27) Research Basin Site, Seward Peninsula (N64 43' 35.29649", W165 56' 48.42823"). The site was installed and measurements collected from April 2016 to September 2021. During the pandemic, a combination of environmental factors (both animals and climate) led to a gap in the data record from late 2019 to June 2021. Station restarted in June 2021 with the same basin outlet and instrumentation type. These data are being collected to better understand the hydrology of this research basin. The data could also be used as supporting measurements for other research and modeling activities. Stream stage and water temperature are measured every 10 minutes. Discharge in the stream is also measured every site visit using one of two different methods. Most discharge measurements in this data set use the classic US Geological Survey (USGS) style wading rod to measure water velocity at multiple points (every 5 or 10 centimeters) across a known cross-section (https://pubs.usgs.gov/tm/tm3-a8/pdf/tm3-a8.pdf). The second method is the salt-slug mass diffusion method (https://www.uvm.edu/bwrl/lab_docs/protocols/2005_Moore_Slug_salt_dilution_gauging_volumetric_method_Streamline.pdf). Combining the continuous data record with the discrete observations, a stage-discharge relationship was developed. Dataset contains 14 *.csv files including a data dictionary and file-level metadata plus one user guide *.pdf file. DATASET UPDATE: The 2016-2019 data were published in 2019. Data collection continued through 2021 and were added to the dataset in 2025. There were no changes to the 2016-2019 data. Data files now have all years for a measurement combined into one file; whereas before, each measurement and each year had an individual file. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

Modeling longitudinal INMA(1) with COM–Poisson innovation under non-stationarity: application to medical data

This paper introduces an observation-driven (OD) longitudinal integer-valued moving average model of order 1 (INMA(1)) with COM–Poisson innovations under non-stationary moment conditions. This new longitudinal model provides lot of practical flexibility in terms of modeling a wide range of over-, under-dispersion and any mixed level of dispersion. In this set-up, the model parameters of primary interest consist of the regression and dispersion effects while the serial autocorrelation parameters are treated as nuisance. A robust Generalized Quasi-Likelihood approach is formulated to estimate the different set of parameters. The performance of the estimating algorithm is assessed via Monte Carlo experiments under various combination of the serial and dispersion values and is compared with the existing adaptive generalized method of moments. Application to two medical data: epileptic seizures and polyposis counts are also illustrated.

97 MATHEMATICS AND COMPUTING↗

A fast particle-mesh simulation of non-linear cosmological structure formation with massive neutrinos

Quasi-N-body simulations, such as FastPM, provide a fast way to simulate cosmological structure formation, but have yet to adequately include the effects of massive neutrinos. In this work, we present a method to include neutrino particles in FastPM, enabling computation of the CDM and total matter power spectra to percent-level accuracy in the non-linear regime. The CDM-neutrino cross-power can also be computed at a sufficient accuracy to constrain cosmological observables. To avoid the shot noise that typically plagues neutrino particle simulations, we employ a quasi-random algorithm to sample the relevant Fermi-Dirac distribution when setting the initial neutrino thermal velocities. We additionally develop an effective distribution function to describe a set of non-degenerate neutrinos as a single particle to speed up non-degenerate simulations. The simulation is accurate for the full range of physical interest, M ν ≲ 0.6eV, and applicable to redshifts z ≲ 2. Such accuracy can be achieved by initializing particles with the two-fluid approximation transfer functions (using the REPS package). Convergence can be reached in ~ 25 steps, with a starting redshift of z=99. Probing progressively smaller scales only requires an increase in the number of CDM particles being simulated, while the number of neutrino particles can remain fixed at a value less than or similar to the number of CDM particles. In turn, the percentage increase in runtime-per-step due to neutrino particles is between ~ 5-20% for runs with 1024 3 CDM particles, and decreases as the number of CDM particles is increased. The code has been made publicly available, providing an invaluable resource to produce fast predictions for cosmological surveys and studying reconstruction.

79 ASTRONOMY AND ASTROPHYSICS↗

SU-E-J-120: Comparing 4D CT Computed Ventilation to Lung Function Measured with Hyperpolarized Xenon-129 MRI

Purpose: To correlate ventilation parameters computed from 4D CT to ventilation, profusion, and gas exchange measured with hyperpolarized Xenon-129 MRI for a set of lung cancer patients. Methods: Hyperpolarized Xe-129 MRI lung scans were acquired for lung cancer patients, before and after radiation therapy, measuring ventilation, perfusion, and gas exchange. In the standard clinical workflow, these patients also received 4D CT scans before treatment. Ventilation was computed from 4D CT using deformable image registration (DIR). All phases of the 4D CT scan were registered using a B-spline deformable registration. Ventilation at the voxel level was then computed for each phase based on a Jacobian volume expansion metric, yielding phase sorted ventilation images. Ventilation based upon 4D CT and Xe-129 MRI were co-registered, allowing qualitative visual comparison and qualitative comparison via the Pearson correlation coefficient. Results: Analysis shows a weak correlation between hyperpolarized Xe-129 MRI and 4D CT DIR ventilation, with a Pearson correlation coefficient of 0.17 to 0.22. Further work will refine the DIR parameters to optimize the correlation. The weak correlation could be due to the limitations of 4D CT, registration algorithms, or the Xe-129 MRI imaging. Continued development will refine parameters to optimize correlation. Conclusion: Current analysis yields a minimal correlation between 4D CT DIR and Xe-129 MRI ventilation. Funding provided by the 2014 George Amorino Pilot Grant in Radiation Oncology at the University of Virginia.

60 APPLIED LIFE SCIENCES↗

An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts

The majority of primary and secondary metabolites in nature have yet to be identified, representing a major challenge for metabolomics studies that currently require reference libraries from analyses of authentic compounds. Using currently available analytical methods, complete chemical characterization of metabolomes is infeasible for both technical and economic reasons. For example, unambiguous identification of metabolites is limited by the availability of authentic chemical standards, which, for the majority of molecules, do not exist. Computationally predicted or calculated data are a viable solution to expand the currently limited metabolite reference libraries, if such methods are shown to be sufficiently accurate. For example, determining nuclear magnetic resonance (NMR) spectroscopy spectra in silico has shown promise in the identification and delineation of metabolite structures. Many researchers have been taking advantage of density functional theory (DFT), a computationally inexpensive yet reputable method for the prediction of carbon and proton NMR spectra of metabolites. However, such methods are expected to have some error in predicted 13 >C and 1 H NMR spectra with respect to experimentally measured values. This leads us to the question–what accuracy is required in predicted 13 C and 1 H NMR chemical shifts for confident metabolite identification? Using the set of 11,716 small molecules found in the Human Metabolome Database (HMDB), we simulated both experimental and theoretical NMR chemical shift databases. We investigated the level of accuracy required for identification of metabolites in simulated pure and impure samples by matching predicted chemical shifts to experimental data. We found 90% or more of molecules in simulated pure samples can be successfully identified when errors of 1 H and 13 C chemical shifts in water are below 0.6 and 7.1 ppm, respectively, and below 0.5 and 4.6 ppm in chloroform solvation, respectively. In simulated complex mixtures, as the complexity of the mixture increased, greater accuracy of the calculated chemical shifts was required, as expected. However, if the number of molecules in the mixture is known, e.g., when NMR is combined with MS and sample complexity is low, the likelihood of confident molecular identification increased by 90%.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Integrate Latimer Controls' Solution into RTAC (CRADA Final Report, CRD-23-24672)

Latimer Controls, Inc. was awarded two vouchers under the Department of Energy's American-Made Solar Prize Round 6 to conduct collaborative research at a national laboratory. The National Renewable Energy Laboratory (NREL) was selected as a partner to assist Latimer Controls in the performance evaluation of its photovoltaic (PV) control software. This collaboration focuses on developing a hardware-in-the-loop (HIL) testbed at NREL, which will be used to test and validate the Latimer PV control technology in a realistic yet de-risked environment. Both Latimer and NREL teams will work together to analyze the collected test data, derive insights, and disseminate the scientific findings. Recent studies underscore the potential of solar energy as a zero-marginal-cost and zero-emission flexibility resource within the bulk power system, particularly when integrated with advanced control systems. To enhance the performance of such systems, Latimer Controls has developed leading-edge technologies, including machine learning (ML) algorithms and hierarchical inverter set-point allocation methods. These innovations are designed to estimate the operational headroom of large PV plants for grid integration and control. However, comprehensive validation under real-world conditions remains necessary. To address this gap, the concurrent CRADA project proposes the real-world application and validation of the Latimer Control solution within a HIL environment. Initially, the Latimer algorithm was developed and tested within MATLAB Simulink, a platform suitable for research-level simulations and iterative development. However, transitioning this technology to a real solar site as an industry-ready solution necessitates implementation in a format compatible with widely used solar power plant controllers. In this additional CRADA work, the MATLAB Simulink-based logic will be translated into Structured Text, a programming language compliant with IEC 61131 standards, which is commonly used for custom logic implementations in industry-leading programmable logic controllers (PLCs), such as the Schweitzer SEL real-time automation controller (RTAC). This transition will facilitate the deployment of the Latimer Control solution in real-world solar power plants, thereby advancing the technology towards commercialization.

14 SOLAR ENERGY↗

Comparison of Clustering Techniques for Residential Energy Behavior using Smart Meter Data

Current practice in whole time series clustering of residential meter data focuses on aggregated or subsampled load data at the customer level, which ignores day-to-day differences within customers. This information is critical to determine each customer’s suitability to various demand side management strategies that support intelligent power grids and smart energy management. Clustering daily load shapes provides fine-grained information on customer attributes and sources of variation for subsequent models and customer segmentation. In this paper, we apply 11 clustering methods to daily residential meter data. We evaluate their parameter settings and suitability based on 6 generic performance metrics and post-checking of resulting clusters. Finally, we recommend suitable techniques and parameters based on the goal of discovering diverse daily load patterns among residential customers. To the authors’ knowledge, this paper is the first robust comparative review of clustering techniques applied to daily residential load shape time series in the power systems’ literature.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Survey of U.S. Research Reactor Auxiliary Facilities Used for Material Testing and Basic Neutron Science

A catalogue of and attributes of the Materials Irradiation and Testing facilities (MIF) and the Basic Neutron Science facilities (BSF) of auxiliary (AUX) facilities of research reactors are compiled. The survey of these facilities is drawn from the set of U.S. university and DOE research reactor facilities and should be considered as a reference point when comparing commonalities in international AUX facilities. The size and shielding capabilities of the facilities, the typical characterization equipment used, and the neutron flux and irradiation capabilities of the facilities are listed. Short descriptions of experimental activities and current practices are detailed for MIFs and BSFs. The attributes are important in consideration of the reconfiguration of the facilities for purposes other than stated mission, i.e., for proliferation of weapons-usable nuclear material (WUNM). An evaluation of the capacity for production rate of WUNM from neutron beams-on-targets or a sample that has been placed in an irradiation position for a period is provided. Further evaluation of reconfiguration of these MIF and BSF are recommended to refine the proliferation risks. Specifically, MIF hot cells and potential configurations, additional modeling of facility throughput and development of methods for determining levels of concern for MIF and BSF have all been identified as steps for refinement of determination of the risks associated with these facilities. Future work will focus on: 1. A model of projected throughput for different MIF and BSF configurations that will be used to provide a window of potential operational misuse for a facility and better understand the capability of production and the rate of processing for WUNM in these facilities. 2. A misuse study for various configurations of MIF hot cell layouts detailing capacity, specifications, shielding constraints for MIF operations, identification of a maximum shielding thickness, and reasonable need associated with each activity performed in a MIF. 3. Development of a rule of thumb rating system utilizing data gathered from previous reports to show levels of concern at a given power level, flux, and experiment set.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Communication: UV photoionization of cytosine catalyzed by Ag{sup +}

The photo-induced damages of DNA in interaction with metal cations, which are found in various environments, still remain to be characterized. In this paper, we show how the complexation of a DNA base (cytosine (Cyt)) with a metal cation (Ag{sup +}) changes its electronic properties. By means of UV photofragment spectroscopy of cold ions, it was found that the photoexcitation of the CytAg{sup +} complex at low energy (315-282) nm efficiently leads to ionized cytosine (Cyt{sup +}) as the single product. This occurs through a charge transfer state in which an electron from the p orbital of Cyt is promoted to Ag{sup +}, as confirmed by ab initio calculations at the TD-DFT/B3LYP and RI-ADC(2) theory level using the SV(P) basis set. The low ionization energy of Cyt in the presence of Ag{sup +} could have important implications as point mutation of DNA upon sunlight exposition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Half-Metallic Ferromagnetism Character in Cr-Doped CaS Diluted Magnetic Insulator and Semiconductor: an Ab Initio Study

The overall aim of this study is to investigate theoretically the structural, electronic, and magnetic properties of calcium sulfide (CaS) doped with chromium (Cr) impurity, in order to conduct a new search dilute magnetic semiconductors (DMS) suitable for different applications in electronics and spintronics. For measuring, the physical property of this compound is implemented using the first principles approach employed in WIEN2K code. The structural characteristics are optimized using the Generalized Gradient Approximation established by Perdew-Burk-Ernzerhof (PBE-GGA). We calculate and minimize the total energy of the three ternary compounds (Ca{sub 0.75}Cr{sub 0.25}S, Ca{sub 0.50}Cr{sub 0.50}S, and Ca{sub 0.25}Cr{sub 0.75}S) in the paramagnetic (PM), ferromagnetic (FM), and antiferromagnetic (AFM) phase. We find all compounds stable in (FM) structure, whereas the modified Becke and Johnson local density approximation (mBJ-LDA) functional has been employed to evaluate the electronic and magnetic properties. Based on our findings, indicate that this system revealed a half-metallic ferromagnetic behavior with half-metallic gap (HM) and 100% spin-polarized at the fermi level for all chromium (Cr) concentrations. This advantageous set of properties is due to the half-metallic behavior, where the majority spin and minority spin exhibit metallic and semiconducting behaviors respectively. The chromium atom is the most important source of the total magnetic moment in these compounds (4 μβ) by comparison with magnetic moments produced by Ca and S atoms, which have minor contribution. Finally, our prediction results require an experimental confirmation in the future.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

High-level theoretical characterization of the vinoxy radical ( • CH 2 CHO) + O 2 reaction

Numerous processes in atmospheric and combustion chemistry produce the vinoxy radical ( • CH 2 CHO). To understand the fate of this radical and to provide reliable energies needed for kinetic modeling of such processes, we have examined its reaction with O 2 using highly reliable theoretical methods. Utilizing the focal point approach, the energetics of this reaction and subsequent reactions were obtained using coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)] extrapolated to the complete basis set limit. These extrapolated energies were appended with several corrections including a treatment of full triples and connected quadruple excitations, i.e., CCSDT(Q). In addition, this study models the initial vinoxy radical + O 2 reaction for the first time with multireference methods. We predict a barrier for this reaction of approximately 0.4 kcal mol –1 . This result agrees with experimental findings but is in disagreement with previous theoretical studies. The vinoxy radical + O 2 reaction produces a 2-oxoethylperoxy radical which can undergo a number of unimolecular reactions. Abstraction of a β-hydrogen (a 1,4-hydrogen shift) and dissociation back to reactants are predicted to be competitive to each other due to their similar barriers of 21.2 and 22.3 kcal mol –1 , respectively. The minimum-energy β-hydrogen abstraction pathway produces a hydroperoxy radical (QOOH) that eventually decomposes to formaldehyde, CO, and • OH. Two other unimolecular reactions of the peroxy radical are α-hydrogen abstraction (38.7 kcal mol –1 barrier) and HO 2 • elimination (43.5 kcal mol –1 barrier). Furthermore, these pathways lead to glyoxal + • OH and ketene + HO 2 • formation, respectively, but they are expected to be uncompetitive due to their high barriers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

En route to Background Independence: Broken split-symmetry, and how to restore it with bi-metric average actions

The most momentous requirement a quantum theory of gravity must satisfy is Background Independence, necessitating in particular an ab initio derivation of the arena all non-gravitational physics takes place in, namely spacetime. Using the background field technique, this requirement translates into the condition of an unbroken split-symmetry connecting the (quantized) metric fluctuations to the (classical) background metric. If the regularization scheme used violates split-symmetry during the quantization process it is mandatory to restore it in the end at the level of observable physics. In this paper we present a detailed investigation of split-symmetry breaking and restoration within the Effective Average Action (EAA) approach to Quantum Einstein Gravity (QEG) with a special emphasis on the Asymptotic Safety conjecture. In particular we demonstrate for the first time in a non-trivial setting that the two key requirements of Background Independence and Asymptotic Safety can be satisfied simultaneously. Carefully disentangling fluctuation and background fields, we employ a ‘bi-metric’ ansatz for the EAA and project the flow generated by its functional renormalization group equation on a truncated theory space spanned by two separate Einstein–Hilbert actions for the dynamical and the background metric, respectively. A new powerful method is used to derive the corresponding renormalization group (RG) equations for the Newton- and cosmological constant, both in the dynamical and the background sector. We classify and analyze their solutions in detail, determine their fixed point structure, and identify an attractor mechanism which turns out instrumental in the split-symmetry restoration. We show that there exists a subset of RG trajectories which are both asymptotically safe and split-symmetry restoring: In the ultraviolet they emanate from a non-Gaussian fixed point, and in the infrared they loose all symmetry violating contributions inflicted on them by the non-invariant functional RG equation. As an application, we compute the scale dependent spectral dimension which governs the fractal properties of the effective QEG spacetimes at the bi-metric level. Earlier tests of the Asymptotic Safety conjecture almost exclusively employed ‘single-metric truncations’ which are blind towards the difference between quantum and background fields. We explore in detail under which conditions they can be reliable, and we discuss how the single-metric based picture of Asymptotic Safety needs to be revised in the light of the new results. We shall conclude that the next generation of truncations for quantitatively precise predictions (of critical exponents, for instance) is bound to be of the bi-metric type. - Highlights: • The Asymptotic Safety scenario in quantum gravity is explored. • A bi-metric generalization of the Einstein–Hilbert truncation is investigated. • We find that Background Independence can coexist with Asymptotic Safety. • RG trajectories restoring (background-quantum) split-symmetry are constructed. • The degree of validity of single-metric truncations is critically assessed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The reaction between the bromine atom and the water trimer: high level theoretical studies

Three different reaction pathways are found for the reaction of bromine atom (Br) with the lowest-energy structure of the water trimer [uud-(H 2 O) 3 ], initially using the MPW1K-DFT method. The three bromine pathways have closely related geometries and energetics, analogous to those found for the fluorine and chlorine reactions. Here, the lowest-energy pathway of the Br + uud-(H 2 O) 3 reaction was further investigated using the “gold standard” CCSD(T) method and the correlation-consistent basis sets up to cc-pVQZ(-PP). Based on the CCSD(T)/cc-pVQZ(-PP)//CCSD(T)/cc-pVTZ(-PP) results, the Br + (H 2 O) 3 reaction is endothermic by 33.3 kcal mol -1 . The classical barrier height is 29.0 kcal mol -1 between the reactants and the exit complex, and there is no barrier for the reverse reaction. The Br···(H 2 O) 3 entrance complex is found to lie 4.7 kcal mol -1 below the separated reactants, and the HBr···(H 2 O) 2 OH exit complex is bound by 6.4 kcal mol -1 relative to the separated products. This potential energy profile is further corrected by the zero point energies and spin–orbit coupling effects. Structurally, the Br + (H 2 O) 3 stationary points can be derived from those of the simpler Br + (H 2 O) 2 reaction by judiciously appending a H 2 O molecule. The Br + (H 2 O) 3 potential energy profile is compared with the Br + (H 2 O) 2 and Br + H 2 O reactions, as well as to the valence isoelectronic Cl + (H 2 O) 3 and F + (H 2 O) 3 systems. It is reasonable to expect that the reactions between the bromine atom and larger water clusters would be similar to the Br + (H 2 O) 3 reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗