Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “cluster computing”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 379 records · Page 21

Toward the “platinum standard” of quantum chemistry on quantum computers: Perturbative quadruple corrections in unitary coupled cluster theory

We propose a non-iterative, post-hoc correction to the unitary coupled cluster theory with the single, double, and triple excitations (UCCSDT) Ansatz, which considers the leading-order effects of neglected quadruple excitations. We present two ways to derive this correction, henceforth referred to as [Q-6], which leads to an improvement in the correlation energy shown to be truncated to sixth-order in many-body perturbation theory. Furthermore, a comparison between the UCC-based [Q-6] correction proposed in this work and analogous, “platinum standard” quadruple corrections proposed in conventional coupled cluster theory recognizes that [Q-6] is distinct from prior corrections since it is constructed entirely from internally connected components. Although trotterized (t) and full operator variants of UCCSDT exhibit errors in scans of small molecule potential energy surfaces that routinely exceed 1.6 mH, we find that t/UCCSDT[Q-6] is, nevertheless, able to achieve chemical accuracy as measured by the mean unsigned error.

Correlation energy↗

Beyond Limber: efficient computation of angular power spectra for galaxy clustering and weak lensing

Angular two-point statistics of large-scale structure observables are important cosmological probes. To reach the high accuracy required by the statistical precision of future surveys, some of these statistics may need to be computed without the commonly employed Limber approximation; the exact computation however requires integration over Bessel functions, and a brute-force evaluation is slow to converge. Here, we present a new method based on our generalized FFTLog algorithm for the efficient computation of angular power spectra beyond the Limber approximation. The new method significantly simplifies the calculation and improves the numerical speed and stability. It is easily extended to handle integrals involving derivatives of Bessel functions, making it equally applicable to numerically more challenging cases such as contributions from redshift-space distortions and Doppler effects. We implement our method for galaxy clustering and galaxy-galaxy lensing power spectra. We find that using the Limber approximation for galaxy clustering in future analyses like LSST Year 1 and DES Year 6 may cause significant biases in cosmological parameters, indicating that going beyond the Limber approximation is necessary for these analyses.

weak gravitational lensing↗

Iron(III)–Oxo Cluster Chemistry with Dimethylarsinate Ligands: Structures, Magnetic Properties, and Computational Studies

A program has been initiated to develop Fe III /oxo cluster chemistry with the ‘pseudo-carboxylate’ ligand dimethylarsinate (Me 2 AsO 2 - ) for comparison with the well investigated Fe III /oxo/carboxylate cluster area. The synthesis and characterization of three polynuclear Fe III complexes are reported, [Fe 12 O 4 (O 2 C t Bu) 8 (O 2 AsMe 2 ) 17 (H 2 O) 3 ]Cl 3 (1), Na 2 [Fe 12 Na 2 O 4 (O 2 AsMe 2 ) 20 (NO 3 ) 6 (Me 2 AsO 2 H) 2 (H 2 O) 4 ](NO 3 ) 6 (2) and [Fe 3 (O 2 AsMe 2 ) 6 (Me 2 AsO 2 H) 2 (hqn) 2 ](NO 3 ) (3), where hqn is 8-hydroxyquinoline. The Fe 12 core of 1 is a type never previously encountered in Fe III carboxylate chemistry, consisting of two Fe 6 units each of which comprises two {Fe 3 (μ 3 -O 2- )} units bridged by three Me 2 AsO 2 - groups and linked into an Fe 12 loop structure by two anti-anti η 1 :η 1 :μ Me 2 AsO 2 - groups, a bridging mode extremely rare with carboxylates. 2 also consists of two Fe 6 units, differing in their ligation from those in 1, and this time linked together into a linear structure by a central {Na 2 (NO 3 ) 2 } bridging unit. 3 is a linear Fe 3 complex with no monoatomic bridges between Fe III ions, a very rare situation in Fe III chemistry with any ligands, and unprecedented in Fe carboxylate chemistry. The distinct differences observed in arsinate vs carboxylate ligation modes are rationalized largely based on the greater basicity of the former vs the latter. Variable-temperature dc and ac magnetic susceptibility data reveal all Fe 2 pairwise interactions to be antiferromagnetic. For 1 and 2, the different J ij couplings were estimated by use of a magnetostructural correlation for high nuclearity Fe III -oxo clusters and by density functional theory calculations using broken symmetry methods, allowing identification of their relative spin vector alignments and thus rationalization of their S = 0 ground states. The J ij values were then used as input values to give excellent fits of the experimental χM T vs T data. For 3, the fits of the experimental χM T vs T data to the Van Vleck equation or with PHI gave a very weak J 12 = -0.8(1) cm -1 (H = –2JŠ i ·Š j convention) between adjacent Fe III ions, and an S = 5/2 ground state. Furthermore, these initial Fe III arsinate complexes also provide structural parameters that help validate literature assignments of arsinate binding modes to iron oxide/hydroxide minerals as part of environmental concerns of using arsenic-containing herbicides in agriculture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Region templates: Data representation and management for high-throughput image analysis

Compartment fires exhibit unique features associated with smoke accumulation and restricted air ventilation. The objective of the present study is to evaluate the ability of CFD-based fire models to simulate these features and in particular the effects of flame extinction that results from under-ventilated fire conditions. The study is performed using FireFOAM; FireFOAM is an advanced fire modeling software developed by FM Global and is based on a general-purpose open-source software called OpenFOAM. A new flame extinction model based on the concept of a critical value of the flame Damköhler number is incorporated into FireFOAM. The performance of the extinction model is evaluated via comparisons with a previously developed experimental database corresponding to a reduced-scale, heptane-fueled, compartment fire configuration. The numerical simulations also include a description of fuel evaporation driven by the computed gas-to-liquid heat feedback. Comparisons between experimental data and numerical results provide a suitable test bed to evaluate the ability of CFD-based fire models to describe the transition from over- to under-ventilated fire conditions, as well as the transition from extinction-free conditions to conditions in which the flame experiences partial or total quenching.

Energy & Fuels↗

Reproduction of the Yucca Mountain Project TSPA-LA Model Runs using TSPA Computing Systems

Sandia National Laboratories (SNL) conducted an evaluation of total system performance assessment (TSPA) related computing systems for the previously considered Yucca Mountain Project (YMP). This was done to maintain the operational readiness of the computing infrastructure (computer hardware and software) and knowledge capability for total system performance assessment (TSPA) type analysis, as directed by the National Nuclear Security Administration (NNSA), DOE 2010. This work is a continuation of the ongoing readiness evaluation reported in Lee and Hadgu (2014). The current work examined main components of the computing system identified in the previous work (Lee and Hadgu, 2014) to ensure the operational readiness of the TSPA-LA model capability on the server cluster. The TSPA computing hardware and storage system were replaced in late 2014 to maintain core capability and improve computation efficiency. One floating license of GoldSim Version 9.60.300 was installed on the upgraded cluster head node, and its distributed processing capability was mapped on the cluster processors. Other supporting software was tested and installed to support the TSPA-type analysis on the server cluster. All the TSPA-LA modeling cases were tested and verified for the model reproducibility on the upgraded 2014 server cluster (CL2014). All test runs were executed on multiple processors on the server cluster utilizing the GoldSim distributed processing capability, and all runs completed successfully. The model reproducibility verification was evaluated by two approaches: numerical value comparison and graphical comparison. The analysis demonstrated an excellent reproducibility of the TSPA-LA model runs on the upgraded server cluster. The 2014 server cluster and supporting software systems are fully operational to support TSPA- LA type analysis.

97 MATHEMATICS AND COMPUTING↗

Reproduction of the Yucca Mountain Project TSPA-LA Model Runs using TSPA Computing Systems

Sandia National Laboratories (SNL) conducted an evaluation of total system performance assessment (TSPA) related computing systems for the previously considered Yucca Mountain Project (YMP). This was done to maintain the operational readiness of the computing infrastructure (computer hardware and software) and knowledge capability for total system performance assessment (TSPA) type analysis, as directed by the National Nuclear Security Administration (NNSA), DOE 2010. This work is a continuation of the ongoing readiness evaluation reported in Lee and Hadgu (2014). The current work examined main components of the computing system identified in the previous work (Lee and Hadgu, 2014) to ensure the operational readiness of the TSPA-LA model capability on the server cluster. The TSPA computing hardware and storage system were replaced in late 2014 to maintain core capability and improve computation efficiency. One floating license of GoldSim Version 9.60.300 was installed on the upgraded cluster head node, and its distributed processing capability was mapped on the cluster processors. Other supporting software was tested and installed to support the TSPA-type analysis on the server cluster. All the TSPA-LA modeling cases were tested and verified for the model reproducibility on the upgraded 2014 server cluster (CL2014). All test runs were executed on multiple processors on the server cluster utilizing the GoldSim distributed processing capability, and all runs completed successfully. The model reproducibility verification was evaluated by two approaches: numerical value comparison and graphical comparison. The analysis demonstrated an excellent reproducibility of the TSPA-LA model runs on the upgraded server cluster. The 2014 server cluster and supporting software systems are fully operational to support TSPA- LA type analysis.

97 MATHEMATICS AND COMPUTING↗

Quantum annealing for jet clustering with thrust

Quantum computing holds the promise of substantially speeding up computationally expensive tasks, such as solving optimization problems over a large number of elements. In high-energy collider physics, quantum-assisted algorithms might accelerate the clustering of particles into jets. In this study, we benchmark quantum annealing strategies for jet clustering based on optimizing a quantity called “thrust” in electron-positron collision events. Here, we find that quantum annealing yields similar performance to exact classical approaches and classical heuristics, after tuning the annealing parameters. Without tuning, comparable performance can be obtained through a hybrid quantum/classical approach.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

SPIDERS: overview of the X-ray galaxy cluster follow-up and the final spectroscopic data release

ABSTRACT SPIDERS (The SPectroscopic IDentification of eROSITA Sources) is a large spectroscopic programme for X-ray selected galaxy clusters as part of the Sloan Digital Sky Survey-IV (SDSS-IV). We describe the final data set in the context of SDSS Data Release 16 (DR16): the survey overall characteristics, final targeting strategies, achieved completeness, and spectral quality, with special emphasis on its use as a galaxy cluster sample for cosmology applications. SPIDERS now consists of about 27 000 new optical spectra of galaxies selected within 4000 photometric red sequences, each associated with an X-ray source. The excellent spectrograph efficiency and a robust analysis pipeline yield a spectroscopic redshift measurement success rate exceeding 98 per cent, with a median velocity accuracy of 20 km s−1 (at z = 0.2). Using the catalogue of 2740 X-ray galaxy clusters confirmed with DR16 spectroscopy, we reveal the 3D map of the galaxy cluster distribution in the observable Universe up to z ∼ 0.6. We highlight the homogeneity of the member galaxy spectra among distinct regions of the galaxy cluster phase space. Aided by accurate spectroscopic redshifts and by a model of the sample selection effects, we compute the galaxy cluster X-ray luminosity function and we present its lack of evolution up to z = 0.6. Finally we discuss the prospects of forthcoming large multiplexed spectroscopic programmes dedicated to follow up the next generation of all-sky X-ray source catalogues.

Clerc, N.↗

BD-CATS-IO

Modern cosmology and plasma physics codes are now capable of simulating trillions of particles on petascale systems. Each timestep output from such simulations is on the order of 10s of TBs. Summarizing and visualizing raw particle data is challenging, and scientists often focus on density structures, whether in the real 3D space, or a high-dimensional phase space. In this work, code was developed for reading 10s of terabytes of data and for writing the resultant cluster IDs for each particle. This code will be part of a highly scalable version of the clustering algorithm DBSCAN, and apply it to the largest datasets produced by state-of-the-art codes. The overall function of BD-CATS (Big Data Clustering at Trillion Particles Scale) is to perform end-to-end analysis: loading the data, dynamic partitioning, computing kdtrees, performing clustering analysis, and storing the results. BD-CATS-IO provides the functionality of loading the data and storing the results.

Byna, Surendra↗

hydro-hifem v.1.0

SAND2021-3180 O The hydro-hifem 1.0 software is used to simulate transient physical processes in large geologic environments consisting of complex fractures and man-made infrastructures with affordable computational cost and mesh refinement. The Earth models with such complex model features can be designed by considering the reduction of insignificant dimensions of fractures/infrastructures and embracing their corresponding hierarchical material properties, and their computational meshes are generated by using Cubit. The finite element solutions are automatically distributed across nodes of parallel cluster for efficient computation of transient fluid flow or heat conduction in geologic media. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Beskardes, GungorDidem↗

Sulfate radical oxidation of aromatic contaminants: a detailed assessment of density functional theory and high-level quantum chemical methods

We present that advanced oxidation processes that utilize highly oxidative radicals are widely used in water reuse treatment. In recent years, the application of sulfate radical (SO 4 ˙ - ) as a promising oxidant for water treatment has gained increasing attention. To understand the efficiency of SO 4 ˙ - in the degradation of organic contaminants in wastewater effluent, it is important to be able to predict the reaction kinetics of various SO 4 ˙ - -driven oxidation reactions. In this study, we utilize density functional theory (DFT) and high-level wavefunction-based methods (including computationally-intensive coupled cluster methods), to explore the activation energies of SO 4 ˙ - -driven oxidation reactions on a series of benzene-derived contaminants. Additionally, these high-level calculations encompass a wide set of reactions including 110 forward/reverse reactions and 5 different computational methods in total. Based on the high-level coupled-cluster quantum calculations, we find that the popular M06-2X DFT functional is significantly more accurate for OH - additions than for SO 4 ˙ - reactions. Most importantly, we highlight some of the limitations and deficiencies of other computational methods, and we recommend the use of high-level quantum calculations to spot-check environmental chemistry reactions that may lie outside the training set of the M06-2X functional, particularly for water oxidation reactions that involve SO 4 ˙ - and other inorganic species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multi-node and Multi-core Performance Studies of a Monte Carlo code RMC

Over the past 15 years the architecture of high-performance computing systems has become increasingly heterogeneous with individual computing cores being subdivided into nodes and even auxiliary co-processing units such as graphics processing units or the Intel many integrated core co-processors. In fact, future computer platforms is moving toward a larger number of nodes and cores with lower memory available per node. Today, several production Monte Carlo codes use some types of hybrid parallelism strategy that makes use of shared-memory parallelism within a computing node and message-passing parallelism between nodes, which enables the codes to utilize available computing resources as much as possible, both among and within computing nodes on a cluster. The so-called hybrid parallelization is also possible with Reactor Monte Carlo Code RMC by activating both MPI and OpenMP parallel algorithms together. On HPC' which typically consists of several or several-ten thousand nodes equipping 16-32 computing intra-cores per node, simulation of RMC can be carried out in the hybrid parallelization with the MPI inter-node parallelization and the OpenMP intra-node parallelization. RMC has adopted a hybrid message-passing and shared-memory approach to parallelism, which enables the code to utilize available computing resources, both among and within computing nodes on a cluster. Shared-memory parallelism is especially valuable for large-model simulations because it enables multiple compute cores within a node to share common model information such as the geometry description, material, cross section and tally data, thus reducing the memory usage per processor. The calculation on the Tianhe-2 supercomputer took 6144 cores, resulting in a rate of 173,314,000 neutrons/minute for BEAVRS benchmark. While pin-wise full core H-M benchmark burnup calculations with millions of depletion regions was selected using MPI/OpenMP parallelism, the speed of 6,144 cores reach 1,843,200 burnable regions per minute. Keeping up with the continuing trend for increases in the number of computing resources within modern HPC systems is a significant challenge for teams that develop and maintain high-performance MC radiation transport solvers. order to address this challenge, RMC has adopted a hybrid message-passing and shared-memory approach to parallelism, which enables the code to utilize available computing resources, both among and within computing nodes on a cluster. Shared-memory parallelism is especially valuable for large-model simulations because it enables multiple compute cores within a node to share common model information such as the geometry description, material and composition definitions, and cross section data, thus reducing the memory usage per processor. The parallel performance has been studied by using two complex and representative benchmarks, H-M and BEAVRS benchmark. All simulations were run on Intel Xeon E5-2692 12 core, 2.2 GHz processors at MilkyWay-2 Super Computer with up to 12,288 available computing cores. While employing MPI parallelism, excellent parallel efficiency is achieved even above 12,000 processors and RMC reaches the parallel efficiency of 96% on 12,288 cores for the pin-by-pin computation of the BEAVRS benchmark. While BEAVRS criticality benchmark was selected using MPI/OpenMP parallelism, the speed of 6,144 cores reach 173,314,000 particles per minute. While pin-wise full core H-M benchmark burnup calculations with millions of depletion regions was selected using MPI/OpenMP parallelism, the speed of 6,144 cores reach 1,843,200 burnable regions per minute. Results from these studies demonstrate that RMC, using the hybrid parallel model described in this paper, is able to handle pin-wise full core burnup calculations with millions of depletion regions and scales well through thousands of processors. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Computing eddy-driven effective diffusivity using Lagrangian particles

A novel method to derive effective diffusivity from Lagrangian particle trajectory data sets is developed and then analyzed relative to particle-derived meridional diffusivity for eddy-driven mixing in an idealized circumpolar current. Quantitative standard dispersion- and transport-based mixing diagnostics are defined, compared and contrasted to motivate the computation and use of effective diffusivity derived from Lagrangian particles. We compute the effective diffusivity by first performing scalar transport on Lagrangian control areas using stored trajectories computed from online Lagrangian In-situ Global High-performance particle Tracking (LIGHT) using the Model for Prediction Across Scales Ocean (MPAS-O). Furthermore, the Lagrangian scalar transport scheme is compared against an Eulerian scalar transport scheme. Spatially-variable effective diffusivities are computed from resulting time-varying cumulative concentrations that vary as a function of cumulative area. The transport-based Eulerian and Lagrangian effective diffusivity diagnostics are found to be qualitatively consistent with the dispersion-based diffusivity. All diffusivity estimates show a region of increased subsurface diffusivity within the core of an idealized circumpolar current and results are within a factor of two of each other. The Eulerian and Lagrangian effective diffusivities are most similar; smaller and more spatially diffused values are obtained with the dispersion-based diffusivity computed with particle clusters.

54 ENVIRONMENTAL SCIENCES↗

Major cluster mergers and the location of the brightest cluster galaxy

Using a large N-body cosmological simulation combined with a subgrid treatment of galaxy formation, merging, and tidal destruction, we study the formation and evolution of the galaxy and cluster population in a comoving volume (100 Mpc){sup 3} in a ΛCDM universe. At z = 0, our computational volume contains 1788 clusters with mass M {sub cl} > 1.1 × 10{sup 12} M {sub ☉}, including 18 massive clusters with M {sub cl} > 10{sup 14} M {sub ☉}. It also contains 1, 088, 797 galaxies with mass M {sub gal} ≥ 2 × 10{sup 9} M {sub ☉} and luminosity L > 9.5 × 10{sup 5} L {sub ☉}. For each cluster, we identified the brightest cluster galaxy (BCG). We then computed two separate statistics: the fraction f {sub BNC} of clusters in which the BCG is not the closest galaxy to the center of the cluster in projection, and the ratio Δv/σ, where Δv is the difference in radial velocity between the BCG and the whole cluster and σ is the radial velocity dispersion of the cluster. We found that f {sub BNC} increases from 0.05 for low-mass clusters (M {sub cl} ∼ 10{sup 12} M {sub ☉}) to 0.5 for high-mass clusters (M {sub cl} > 10{sup 14} M {sub ☉}) with very little dependence on cluster redshift. Most of this result turns out to be a projection effect and when we consider three-dimensional distances instead of projected distances, f {sub BNC} increases only to 0.2 at high-cluster mass. The values of Δv/σ vary from 0 to 1.8, with median values in the range 0.03-0.15 when considering all clusters, and 0.12-0.31 when considering only massive clusters. These results are consistent with previous observational studies and indicate that the central galaxy paradigm, which states that the BCG should be at rest at the center of the cluster, is usually valid, but exceptions are too common to be ignored. We built merger trees for the 18 most massive clusters in the simulation. Analysis of these trees reveal that 16 of these clusters have experienced 1 or several major or semi-major mergers in the past. These mergers leave each cluster in a non-equilibrium state, but eventually the cluster settles into an equilibrium configuration, unless it is disturbed by another major or semi-major merger. We found evidence that these mergers are responsible for the off-center positions and peculiar velocities of some BCGs. Our results thus support the merging-group scenario, in which some clusters form by the merging of smaller groups in which the galaxies have already formed, including the galaxy destined to become the BCG. Finally, we argue that f {sub BNC} is not a very robust statistics, as it is very sensitive to projection and selection effects, but that Δv/σ is more robust. Still, both statistics exhibit a signature of major mergers between clusters of galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗

Photoconductivities from band states and a dissipative electron dynamics: Si(111) without and with adsorbed Ag clusters

A new general computational procedure is presented to obtain photoconductivities starting from atomic structures, combining ab initio electronic energy band states with populations from density matrix theory, and implemented for a specific set of materials based on Si crystalline slabs and their nanostructured surfaces without and with adsorbed Ag clusters. The procedure accounts for charge mobility in semiconductors in photoexcited states, and specifically electron and hole photomobilities at Si(111) surfaces with and without adsorbed Ag clusters using ab initio energy bands and orbitals generated from a generalized gradient functional, however with excited energy levels modified to provide correct bandgaps. Photoexcited state populations for each band and carrier type were generated using steady state solution of a reduced density matrix which includes dissipative medium effects. The present calculations provide photoexcited electronic populations and photoinduced mobilities resulting from applied electric fields and obtained from the change of driven electron energies with their electronic momentum. Extensive results for Si slabs with 8 layers, without and with adsorbed Ag clusters, show that the metal adsorbates lead to substantial increases in the photomobility and photoconductivity of electrons and holes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

How Cloud is Accelerating Research at NREL

This presentation coincides with AWS's announcement of their new Parallel Computing Service (PCS) which allows for easy creation of HPC-style clusters in their AWS cloud computing platform. I helped them beta test this service before it was made generally available in August. AWS asked if we would be interested in discussing our experience with the PCS service, and our experience with HPC workloads in the cloud in general, so this slideshow discusses a brief history of scientific computing at NREL and shares a bit of our experiences and approach to utilizing cloud services for HPC-style workloads.

97 MATHEMATICS AND COMPUTING↗

Oxidation Dynamics of Supported Catalytic Cu Clusters: Coupling to Fluxionality

Copper oxide nanoclusters have a wide range of catalytic applications, such as the selective oxidation of hydrocarbons. O 2 binding to the catalyst, activation, and release upon reagent oxidation are key events in these catalytic chemistries. Furthermore, these events are expected to be accompanied by significant structural changes of the Cu clusters, because O atoms integrate into the cluster, rather than bind to its surface. Topping the complexity of the problem, partially oxidized Cu clusters are known to exhibit strong fluxionality and feature diverse and interconverting structures and oxygen contents in conditions of oxidative dehydrogenation (ODH). Hence, a significant dynamic coupling between the “hot” O 2 molecule impacting the cluster at reaction temperatures and the cluster fluxionality can be expected. In this work, we focus on the dynamics of dioxygen integration into a partially oxidized Cu cluster supported on hydroxylated amorphous alumina–a system recently reported to be an exceptionally selective catalyst for cyclohexane ODH with very little CO produced, whose mechanistic underpinnings are of utmost interest. The statistics over a swarm of adsorption and scattering trajectories where O 2 hits various sites on the cluster at reaction temperature shows that the O 2 binding does not only follow the minimal energy paths. O 2 also rarely integrates into the cluster in a single step and instead first binds to a single Cu atom via either an η 1 -O 2 or an η 2 -O 2 mode. Surprisingly, this step often has a higher barrier than the subsequent O 2 integration and dissociation, which in turn take multiple steps and complete the oxidation process. Dynamic trajectories starting from the key transition state of integration of the adsorbed O 2 can also lead to different intermediate structures during or right after the dissociation, due to the energy released from the transition state and the thermal intracluster effects. From these activated O 2 chemisorbed structures, O 2 dissociation occurs with moderate barriers (~0.5 eV), producing multiple final oxidized Cu 4 O 4 states. Hence, a diversity of reaction profiles for the attack of supported Cu cluster by O 2 emerges due to the dynamic effects, with implications for mechanisms, kinetic models, and catalyst design principles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electric dipole polarizability from first principles calculations

The electric dipole polarizability quantifies the low-energy behavior of the dipole strength and is related to critical observables such as the radii of the proton and neutron distributions. Its computation is challenging because most of the dipole strength lies in the scattering continuum. In our paper we combine integral transforms with the coupled-cluster method and compute the dipole polarizability using bound-state techniques. Furthermore, employing different interactions from chiral effective field theory, we confirm the strong correlation between the dipole polarizability and the charge radius, and study its dependence on three-nucleon forces. Finally, we find good agreement with data for the 4 He, 40 Ca, and 16 O nuclei, and predict the dipole polarizability for the rare nucleus 22 O.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗