Inq , a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional Theory
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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Comparison of Conventional and Constrained Variational Methods for Computing Large-Scale Budgets and Forcing Fields
Analyses of atmospheric heat and moisture budgets serve as an effective tool to study convective characteristics over a region and to provide large-scale forcing fields for various modeling applications. This paper examines two popular methods for computing large-scale atmospheric budgets: the conventional budget method (CBM) using objectively gridded analyses based primarily on radiosonde data and the constrained variational analysis (CVA) approach which supplements vertical profiles of atmospheric fields with measurements at the top of the atmosphere and at the surface to conserve mass, water, energy, and momentum. Successful budget computations are dependent on accurate sampling and analyses of the thermodynamic state of the atmosphere and the divergence field associated with convection and the large-scale circulation that influences it. Utilizing analyses generated from data taken during Dynamics of the Madden-Julian Oscillation (DYNAMO) field campaign conducted over the central Indian Ocean from October to December 2011, we evaluate the merits of these budget approaches and examine their limitations. While many of the shortcomings of the CBM, in particular effects of sampling errors in sounding data, are effectively minimized with CVA, accurate large-scale diagnostics in CVA are dependent on reliable background fields and rainfall constraints. Finally, for the DYNAMO analyses examined, the operational model fields used as the CVA background state provided wind fields that accurately resolved the vertical structure of convection in the vicinity of Gan Island. However, biases in the model thermodynamic fields were somewhat amplified in CVA resulting in a convective environment much weaker than observed.
54 ENVIRONMENTAL SCIENCES↗
Na ion dynamics in P2-Na x [Ni 1/3 Ti 2/3 ]O 2 : a combination of quasi-elastic neutron scattering and first-principles molecular dynamics study
In this work, the P2-type layered material Na 2/3 [Ni 1/3 Ti 2/3 ]O 2 was studied as a promising bi-functional electrode material for sodium-ion batteries. To assess the electrochemical performance of this material, we investigated the diffusion mechanism as well as ionic and electronic conductivity with a combination of experimental and computational techniques. The quasi-elastic neutron scattering (QENS) experiments and first-principles molecular dynamics (FPMD) simulations were performed to identify the diffusion mechanism. The QENS data showed that Na ion diffusion can be well described by the Singwi–Sjölander jump diffusion model, where the obtained mean jump length matched the distances between the neighboring edge-share and face-share Na sites. FPMD predicted diffusivity values similar to those from QENS. The computed composition dependence of ionic and electronic conductivity of Na x [Ni 1/3 Ti 2/3 ]O 2 suggested that electronic conductivity changes significantly when x deviates from 2/3 as the redox couple of Ni and Ti is activated, while the change of ionic conductivity with x is relatively small.
36 MATERIALS SCIENCE↗
Theoretical investigation of superconductivity in MgB{sub 2-x}C{sub x} alloys
In this paper we investigated the superconducting properties of MgB{sub 2-x}C{sub x} alloys where x is the concentration (0.0, 0.03, 0.11 and 0.20). The superconducting state parameters, namely, the electron-phonon coupling strength (λ), Coulomb pseudopotential (μ*), transition temperature (T{sub c}), isotope effect exponent (α) and interaction strength (N{sub o}V) of MgB{sub 2-x}C{sub x} alloys have been investigated in the BCS-Eliashberg-McMillan framework, as modified for MgB{sub 2-x}C{sub x} alloys. Pseudo ions with average properties have been considered to replace different types of ions in the system. It is observed that all the superconducting parameters go on decreasing as the concentration of C is increased. The magnitudes of λ and T{sub c} indicate that MgB{sub 2-x}C{sub x} is strong-to-intermediate coupling superconductor. It is also observed that T{sub c} is composition dependent. Present computations yield almost linear variation of T{sub c} with concentration x of C in the MgB{sub 2-x}C{sub x} system, which is in agreement with the experimental data. A linear T{sub c} equation is proposed by fitting the present results.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Effects of pressure on the structure and lattice dynamics of ammonium perchlorate: A combined experimental and theoretical study
Abstract not provided
Kroonblawd, Matthew P.↗
Nearly optimal state preparation for quantum simulations of lattice gauge theories
Here, we present several improvements to the recently developed ground-state preparation algorithm based on the quantum eigenvalue transformation for unitary matrices (QETU), apply this algorithm to a lattice formulation of U(1) gauge theory in (2+1) dimensions, as well as propose an alternative application of QETU, a highly efficient preparation of Gaussian distributions. The QETU technique was originally proposed as an algorithm for nearly optimal ground-state preparation and ground-state energy estimation on early fault-tolerant devices. It uses the time-evolution input model, which can potentially overcome the large overall prefactor in the asymptotic gate cost arising in similar algorithms based on the Hamiltonian input model. We present modifications to the original QETU algorithm that significantly reduce the cost for the cases of both exact and Trotterized implementation of the time evolution circuit. We use QETU to prepare the ground state of a U(1) lattice gauge theory in two spatial dimensions, explore the dependence of computational resources on the desired precision and system parameters, and discuss the applicability of our results to general lattice gauge theories. We also demonstrate how the QETU technique can be utilized for preparing Gaussian distributions and wave packets in a way which outperforms existing algorithms for as little as n q ≳ 2–5 qubits.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Thermodynamic signatures of an antiferromagnetic quantum critical point inside a superconducting dome
Recent experiments in unconventional superconductors, and in particular iron-based materials, have reported evidence of an antiferromagnetic quantum critical point (AFM-QCP) emerging inside the superconducting dome of the phase diagram. Fluctuations associated with such an AFM-QCP are expected to promote unusual temperature dependencies of thermodynamic quantities. Here, we compute the T dependence of the specific heat C(T) deep inside a fully gapped s +– superconducting state as the AFM-QCP is approached. We find that at the AFM-QCP, the specific heat C(T) vanishes quadratically with temperature, as opposed to the typical exponential suppression seen in fully gapped BCS superconductors. This robust result is due to a nonanalytic contribution to the free energy arising from the general form of the bosonic (AFM) propagator in the SC state. Away from the AFM-QCP, as temperature is lowered, C(T) shows a crossover from a T2 behavior to an exponential behavior, with the crossover temperature scale set by the value of the superconducting gap and the distance to the QCP. As a result, we argue that these features in the specific heat can be used to unambiguously determine the existence of AFM-QCPs inside the superconducting domes of iron-based and other fully gapped unconventional superconductors.
36 MATERIALS SCIENCE↗
Quantitative approaches for multiscale structural analysis with atomic resolution electron microscopy
Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions. In addition to advanced instrumentation, the effectiveness of the technique depends on computational image analysis to extract meaningful features from complex datasets recorded in experiments, which can be complicated by the presence of noise and artifacts, small or overlapping features, and the need to scale analysis over large representative areas. Here, we present image analysis approaches which synergize real and reciprocal space information to efficiently and reliably obtain meaningful structural information with picometer scale precision across hundreds of nanometers of material from atomic-resolution electron microscope images. Damping superstructure peaks in reciprocal space allows symmetry-breaking structural distortions to be disentangled from other sources of inhomogeneity and measured with high precision. Real-space fitting of the wavelike signals resulting from Fourier filtering enables absolute quantification of lattice parameter variations and strain, as well as the uncertainty associated with these measurements. Implementations of these algorithms are made available as an open source python package.
36 MATERIALS SCIENCE↗
Not just for programmers: How GitHub can accelerate collaborative and reproducible research in ecology and evolution
Abstract Researchers in ecology and evolutionary biology are increasingly dependent on computational code to conduct research. Hence, the use of efficient methods to share, reproduce, and collaborate on code as well as document research is fundamental. GitHub is an online, cloud‐based service that can help researchers track, organize, discuss, share, and collaborate on software and other materials related to research production, including data, code for analyses, and protocols. Despite these benefits, the use of GitHub in ecology and evolution is not widespread. To help researchers in ecology and evolution adopt useful features from GitHub to improve their research workflows, we review 12 practical ways to use the platform. We outline features ranging from low to high technical difficulty, including storing code, managing projects, coding collaboratively, conducting peer review, writing a manuscript, and using automated and continuous integration to streamline analyses. Given that members of a research team may have different technical skills and responsibilities, we describe how the optimal use of GitHub features may vary among members of a research collaboration. As more ecologists and evolutionary biologists establish their workflows using GitHub, the field can continue to push the boundaries of collaborative, transparent, and open research.
96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
SU-C-BRC-06: OpenCL-Based Cross-Platform Monte Carlo Simulation Package for Carbon Ion Therapy
Purpose: Monte Carlo (MC) simulation is considered to be the most accurate method for calculation of absorbed dose and fundamental physical quantities related to biological effects in carbon ion therapy. Its long computation time impedes clinical and research applications. We have developed an MC package, goCMC, on parallel processing platforms, aiming at achieving accurate and efficient simulations for carbon therapy. Methods: goCMC was developed under OpenCL framework. It supported transport simulation in voxelized geometry with kinetic energy up to 450 MeV/u. Class II condensed history algorithm was employed for charged particle transport with stopping power computed via Bethe-Bloch equation. Secondary electrons were not transported with their energy locally deposited. Energy straggling and multiple scattering were modeled. Production of secondary charged particles from nuclear interactions was implemented based on cross section and yield data from Geant4. They were transported via the condensed history scheme. goCMC supported scoring various quantities of interest e.g. physical dose, particle fluence, spectrum, linear energy transfer, and positron emitting nuclei. Results: goCMC has been benchmarked against Geant4 with different phantoms and beam energies. For 100 MeV/u, 250 MeV/u and 400 MeV/u beams impinging to a water phantom, range difference was 0.03 mm, 0.20 mm and 0.53 mm, and mean dose difference was 0.47%, 0.72% and 0.79%, respectively. goCMC can run on various computing devices. Depending on the beam energy and voxel size, it took 20∼100 seconds to simulate 10{sup 7} carbons on an AMD Radeon GPU card. The corresponding CPU time for Geant4 with the same setup was 60∼100 hours. Conclusion: We have developed an OpenCL-based cross-platform carbon MC simulation package, goCMC. Its accuracy, efficiency and portability make goCMC attractive for research and clinical applications in carbon therapy.
60 APPLIED LIFE SCIENCES↗
Computational Examination of Orientation-Dependent Morphological Evolution during the Electrodeposition and Electrodissolution of Magnesium
Here a new model of electrodeposition and electrodissolution is developed and applied to the evolution of Mg deposits during anode cycling. The model captures Butler-Volmer kinetics, facet evolution, the spatially varying potential in the electrolyte, and the time-dependent electrolyte concentration. The model utilizes a diffuse interface approach, employing the phase field and smoothed boundary methods. Scanning electron microscope (SEM) images of magnesium deposited on a gold substrate show the formation of faceted deposits, often in the form of hexagonal prisms. Orientation-dependent reaction rate coefficients were parameterized using the experimental SEM images. Three-dimensional simulations of the growth of magnesium deposits yield deposit morphologies consistent with the experimental results. The simulations predict that the deposits become narrower and taller as the current density increases due to the depletion of the electrolyte concentration near the sides of the deposits. Increasing the distance between the deposits leads to increased depletion of the electrolyte surrounding the deposit. Two models relating the orientation-dependence of the deposition and dissolution reactions are presented. Finally, the morphology of the Mg deposit after one deposition-dissolution cycle is significantly different between the two orientation-dependence models, providing testable predictions that suggest the underlying physical mechanisms governing morphology evolution during deposition and dissolution.
36 MATERIALS SCIENCE↗
The Fluid Dynamics Uncertainty Quantification Challenge Problem: XFOIL vs. MFOIL
Uncertainty quantification (UQ) has become more critical in aerospace engineering due to the growing dependence on computational tools for design optimization and performance analyses of aerospace vehicles. Even though the significance of UQ in assessing the credibility of computational analyses is well recognized, its costs and complexity impede its integration into standard practices, particularly in computational fluid dynamics (CFD) and other fluid analyses. This paper presents a UQ study for low-fidelity computational aerodynamics analyses with XFOIL and mfoil (i.e., the MATLAB version of XFOIL with several implementation modifications); these tools are utilized widely in both research and education. The main contributions of this paper are as follows: 1) improved precision in quantifying the uncertainty of the baseline Monte Carlo results used to benchmark surrogate modeling techniques for UQ, 2) quantification of the effect of the implementation differences between XFOIL and mfoil on solution quantities of interest (QoIs), such as lift and pitching moment coefficients, and 3) development of an open-source UQ library for use with XFOIL and mfoil, which has educational values and helps promote UQ for fluid analyses with aerospace applications. Results and discussions revolve around cases 1-4 of the challenge problem posed by the AIAA Fluid Dynamics Technical Committee’s Uncertainty Quantification Discussion Group (UQDG). In case 3, this work employs CFDverify, an open-source solution verification software, to quantify the discretization error and evaluate the extrapolated QoIs based on the grid convergence index (GCI). This UQ study differentiates itself from previous studies in the rigor of handling baseline Monte Carlo uncertainty and in including mfoil, which is a more accessible alternative to XFOIL. Finally, despite the growing computing power, low-fidelity computational tools remain valuable, such as for aerodynamic shape optimization at Mach numbers below 0.65 and low-to-mid Reynolds numbers.
Lay, Aidan S [University of Tennessee, Knoxville (↗
A Submillimeter Perspective on the GOODS Fields (SUPER GOODS). I. An Ultradeep SCUBA-2 Survey of the GOODS-N
In this first paper in the SUPER GOODS series on powerfully star-forming galaxies in the two GOODS fields, we present a deep SCUBA-2 survey of the GOODS-N at both 850 and 450 μm (central rms noise of 0.28 mJy and 2.6 mJy, respectively). In the central region, the 850 μm observations cover the GOODS-N to near the confusion limit of ∼1.65 mJy, while over a wider 450 arcmin{sup 2} region—well complemented by Herschel far-infrared imaging—they have a median 4σ limit of 3.5 mJy. We present ⩾4σ catalogs of 186 850 μm and 31 450 μm selected sources. We use interferometric observations from the Submillimeter Array (SMA) and the Karl G. Jansky Very Large Array (VLA) to obtain precise positions for 114 SCUBA-2 sources (28 from the SMA, all of which are also VLA sources). We present new spectroscopic redshifts and include all existing spectroscopic or photometric redshifts. We also compare redshifts estimated using the 20 cm/850 μm and the 250 cm/850 μm flux ratios. We show that the redshift distribution increases with increasing flux, and we parameterize the dependence. We compute the star formation history and the star formation rate (SFR) density distribution functions in various redshift intervals, finding that they reach a peak at z=2--3 before dropping to higher redshifts. We show that the number density per unit volume of SFR ≳500 M{sub ⊙} yr{sup −1} galaxies measured from the SCUBA-2 sample does not change much relative to that of lower SFR galaxies from UV selected samples over z=2--5, suggesting that, apart from changes in the normalization, the shape in the number density as a function of SFR is invariant over this redshift interval.
79 ASTRONOMY AND ASTROPHYSICS↗
Dynamical models of novae.
Nova outburst dynamics investigation by time dependent hydrodynamics computer program including energy transport by radiation and convection
Sparks, W. M.↗
A proposed experimental method for interpreting Doppler effect measurements and determining their precision
The principal problem in the measurement of the Doppler reactivity effect is separating it from the thermal reactivity effects of the expansion of the heated sample. It is shown in this proposal that the thermal effects of sample expansion can be experimentally determined by making additional measurements with porous samples having the same mass and/or volume as the primary sample. By combining these results with independent measurements of the linear temperature coefficient and the computed temperature dependence of the Doppler coefficient the magnitude of the Doppler coefficient may be extracted from the data. These addiational measurements are also useful to experimentally determine the precision of the reactivity oscillator technique used to measure the reactivity effects of the heated sample.
Klann, P. G.↗
An experimental and numerical investigation of shock wave induced turbulent boundary layer separation at hypersonic speeds
A thoroughly documented experiment is reported that was specifically designed to test and guide computations of the interaction of an impinging shock wave with a turbulent boundary layer. Detailed mean flow field and surface data are presented for two shock strengths which resulted in attached and separated flows, respectively. Numerical computations are used to illustrate the dependence of the computations on the particulars of the turbulence models. Models appropriate for zero pressure gradient flows predicted the overall features of the flow fields, but were deficient in predicting many of the details of the interaction regions. Improvements to the turbulence model parameters were sought through a combination of detailed data analysis and computer simulations which tested the sensitivity of the solutions to model parameter changes. Computer simulations using these improvements are presented and discussed.
Marvin, J. G.↗