A mass, momentum, and energy conservative dynamical low-rank scheme for the Vlasov equation
Not Available
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
SEARCH · Engineering Papers
Results for “complex 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.
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High-order quadrature on multi-component domains implicitly defined by multivariate polynomials
Not Available
97 MATHEMATICS AND COMPUTING↗
Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard U Correction
The spin-state energetics of six Fe(II) molecular complexes are computed using the linear-response Hubbard U approach within DFT. The adiabatic energy differences, ΔE H-L , between the high-spin (S = 2) and the low-spin (S = 0) states are computed and compared with accurate-coupled cluster-corrected CASPT2 results. We show that DFT+U fails in correctly capturing the ground state for strong-field ligands yielding ΔE H-L that are almost constant throughout the molecular series. This bias toward high spin together with the metal/ligand charge transfer upon U correction are here quantified and explained using molecular orbital diagrams involving both σ- and π-bonding interactions. Furthermore, with increasing ligand-field strengths this bias also increases owing to the stronger molecular character of the metal/ligand Kohn–Sham orbitals thus resulting in large deviations from the reference larger than 4 eV. Smaller values of U can be employed to mitigate this effect and recover the right energetics.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
MXene Nanosheets Functionalized with Cu Atoms for Urea Adsorption in Aqueous Media
Ti 3 C 2 T x MXene is an emerging family of two-dimensional materials, and because of its large specific surface area, it has potential for many applications. Herein, a new application using Cu-doped MILD (minimally intensive layer delamination) synthesized Ti 3 C 2 T x MXene for urea removal is demonstrated. The doping of Cu on MXene results in an increase in its affinity for urea adsorption as compared to the pristine MILD synthesized MXene due to the formation of the Cu–urea complex. Previous computational studies have shown that the adsorption energies of urea on the MXene surface can be improved in the presence of Cu. The valence state of Cu in the doped MILD synthesized MXene, which binds on to the surface via Ti–O–Cu linkage, is between 0 and +1 as verified by XAS and XPS. As the optimal urea adsorption occurs on Cu as a single atom site, an increase in Cu doping on MXene does not increase urea removal due to Cu agglomeration. Furthermore, looking at the adsorption behaviour, it seems that Cu-doped MXene follows the monolayer adsorption on homogenous surface model.
36 MATERIALS SCIENCE↗
Effect of outer-cylinder rotation on the radially heated Taylor–Couette flow
A Taylor–Couette setup with radial heating is considered where a Boussinesq fluid is sheared in the annular region between two concentric, independently rotating cylinders maintained at different temperatures. Linear stability analysis is performed to determine the Taylor number for the onset of instability. Two radius ratios corresponding to wide and thin gaps with several rotation rate ratios are considered. The rotation of the outer cylinder is found to have a general stabilizing effect on the stability threshold as compared to pure inner-cylinder rotation, with a few exceptions. The radial heating sets up an axial flow which breaks the reflection symmetry of isothermal Taylor–Couette flow in the axial coordinate. This symmetry breaking separates linear stability thresholds, and we find the fastest growing modes with both positive and negative azimuthal numbers for different parameters. Another important finding of the current study is the discovery of unstable modes in the Rayleigh-stable regime. Furthermore, closed disconnected neutral curves (CDNCs) are observed for both wide and thin gaps which can separate from or merge into open neutral–stability curves. Alternatively, CDNCs can also morph into open neutral stability curves as the rotation rate ratio is changed. CDNCs are observed to be sensitive to changes in control parameters, and their appearance/disappearance is shown to induce discontinuous jumps in the critical Taylor number. Finally, for both wide and thin gaps, the fastest-growing modes found in the pure corotation case are shown to have their origins in the instability islands at smaller values of rotation rate ratios.
97 MATHEMATICS AND COMPUTING↗
Opinion dynamics in financial markets via random networks
We investigate financial market dynamics by introducing a heterogeneous agent-based opinion formation model. In this work, we organize individuals in a financial market according to their trading strategy, namely, whether they are noise traders or fundamentalists. The opinion of a local majority compels the market exchanging behavior of noise traders, whereas the global behavior of the market influences the decisions of fundamentalist agents. We introduce a noise parameter, q , to represent the level of anxiety and perceived uncertainty regarding market behavior, enabling the possibility of adrift financial action. We place individuals as nodes in an Erdös-Rényi random graph, where the links represent their social interactions. At any given time, individuals assume one of two possible opinion states ±1 regarding buying or selling an asset. The model exhibits fundamental qualitative and quantitative real-world market features such as the distribution of logarithmic returns with fat tails, clustered volatility, and the long-term correlation of returns. We use Student’s t distributions to fit the histograms of logarithmic returns, showing a gradual shift from a leptokurtic to a mesokurtic regime depending on the fraction of fundamentalist agents. Furthermore, we compare our results with those concerning the distribution of the logarithmic returns of several real-world financial indices.
97 MATHEMATICS AND COMPUTING↗
Tritium Breeding Ratio Evaluation of Solid Breeder Concepts for the FESS-FNSF
This paper presents a parametric study of the Fusion Energy System Studies-Fusion Nuclear Science Facility’s (FNSF’s) tritium breeding performance for several solid breeder concepts, neutron multiplying materials, and blanket materials, assuming volume fractions based on the most recent FNSF design as a realistically representative fusion facility. In this study, we initially surveyed the tritium breeding ratio (TBR) of several solid breeder concepts by employing a simplified but efficient one-dimensional (1-D) infinite cylinder reduced-order model (ROM). Parametric studies were performed with the ROMs for the full range of breeder-to-multiplier ratios to identify the optimum mixture compositions for each breeder type that would lead to a maximum TBR. These optimized breeder-multiplier combinations were then homogenized with FNSF blanket component materials to estimate their impacts on the TBR. Subsequently, as a validation step for the optimal designs, TBR calculations were performed using a more realistic modified 1-D ROM with inner and outer breeding regions, as well as with a fully detailed 22.5-deg three-dimensional (3-D) sector of the FNSF to assess the impact of geometry details on the TBR. The differences between the two 1-D models were negligible, while the ROMs were able to correctly predict trends and identify the maximum and minimum TBR cases, as well as show consistent biases relative to the results produced by the full 3-D, 22.5-deg sector for specific breeder/multiplier combinations. Solid breeder concepts such as Li 2 O, Li 4 SiO 4 , and Li 8 ZrO 6 outperformed all others in this study in terms of TBR performance when combined with all the neutron multiplier materials selected. Here, an underlying goal of this study was to develop and improve rapid and reliable ROMs to aid designers during parametric optimizations of highly complex and computationally expensive fusion models.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
SALSAA: a statistical approach to line shapes from an average atom
Ion-Stark line broadening is a key density diagnostic for hot dense plasmas relevant to inertial fusion and astrophysics. It is caused by interactions of a radiating ion with nearby perturbing ions, whose electric microfields lead to changes in bound-bound transition energies. Ion-Stark broadening becomes increasingly difficult to compute for complex, many-electron ions with myriad transitions. In this paper, we propose a simplified approach to ion-Stark broadening based on self-consistent ion distributions and electronic structure from an average-atom model. We find that this approach reproduces the line shape predictions of one traditional method for high-n K-shell emission lines in aluminum ions with accuracy sufficient for density diagnostics in thermal plasmas with equal ion and electron temperatures. We expect that this approach can be extended to provide a reasonable picture of ion-Stark broadening in many-electron ions, enabling rapid calculations of line profiles in complex spectra.
average-atom↗
State-to-state rate coefficients for HCS+ in rotationally inelastic collisions with H2 at low temperatures
ABSTRACT HCS+ ions have been detected in several regions of the interstellar medium (ISM), but an accurate determination of the chemical-physical conditions in the molecular clouds where this molecule is observed requires detailed knowledge of the collisional rate coefficients with the most common colliders in those environments. In this work, we study the dynamics of rotationally inelastic collisions of HCS+ + H2 at low temperature, and report, for the first time, a set of rate coefficients for this system. We used a recently developed potential energy surface for the HCS+–H2 van der Waals complex and computed state-to-state rotational rate coefficients for the lower rotational states of HCS+ in collision with both para- and ortho-H2, analysing the influence of the computed rate coefficients on the determination of critical densities. Additionally, the computed rate coefficients are compared with those obtained by scaling the ones from HCS+ in collision with He (an approximation that is sometimes used when data is lacking), and large differences are found. Furthermore, the approximation of using the rates for the HCO+ + H2 collision as a rough approximation for those of the HCS+ + H2 system is also evaluated. Finally, the complete set of de-excitation rate coefficients for the lowest 30 rotational states of HCS+ by collision with H2 is reported from 5 to 100 K.
79 ASTRONOMY AND ASTROPHYSICS↗
Exploratory calculation of 𝐾 L → 𝜇 + 𝜇 − decay from lattice QCD at physical pion mass
We compute the complex, long-distance two-photon-exchange amplitude which contributes to the rare 𝐾 L → 𝜇 + 𝜇 − decay from lattice QCD. We use a 24 3 × 64 physical-pion-mass gauge field ensemble at an inverse lattice spacing of 1.023 GeV and a QED ∞ -based formalism. Our implementation strategies for all five non-SU(3)-flavor-suppressed diagram topologies are given in detail. We achieve a 25% statistical precision on the dispersive part of this long-distance amplitude. This calculation is carried out with 2+1 quark flavors and therefore requires the addition of counterterms to compensate for the absence of the Glashow-Iliopoulos-Maiani mechanism. These counterterms are not included in the current calculation and will be the subject of a second paper. Although a direct comparison to experiment cannot yet be made because of those omitted counterterms, the present exploratory calculation allows one to identify principal sources of statistical uncertainty in this calculation. The precision of our results is limited by the reconstruction of the physical contribution of the 𝜂 intermediate state, for which various strategies are tested and compared.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Lieb-Robinson Bounds with Exponential-in-Volume Tails
Lieb-Robinson bounds demonstrate the emergence of locality in many-body quantum systems. Intuitively, Lieb-Robinson bounds state that, with local or exponentially decaying interactions, the correlation that can be built up between two sites separated by distance 𝑟 after a time 𝑡 decays as exp (𝑣𝑡 −𝑟), where 𝑣 is the emergent Lieb-Robinson velocity. In many problems, it is important to also capture how much of an operator grows to act on 𝑟 𝑑 sites in 𝑑 spatial dimensions. Perturbation theory and cluster expansion methods suggest that, at short times, these volume-filling operators are suppressed as exp (−𝑟 𝑑 ). We confirm this intuition, showing that, for 𝑟 >𝑣𝑡, the volume-filling operator is suppressed by exp (−(𝑟−𝑣𝑡) 𝑑 /(𝑣𝑡) 𝑑−1 ). This closes a conceptual and practical gap between the cluster expansion and the Lieb-Robinson bound. We then present two very different applications of this new bound. Firstly, we obtain improved bounds on the classical computational resources necessary to simulate many-body dynamics with error tolerance 𝜀 for any finite time 𝑡: as 𝜀 becomes sufficiently small, only 𝜀 −O(𝑡 𝑑−1 ) resources are needed. A protocol that likely saturates this bound is given. Secondly, we prove that disorder operators have volume-law suppression near the “solvable (Ising) point” in quantum phases with spontaneous symmetry breaking, which implies a new diagnostic for distinguishing many-body phases of quantum matter.
computational complexity↗
Simulation based inference for efficient theory space sampling: An application to supersymmetric explanations of the anomalous muon g − 2
Not Available
79 ASTRONOMY AND ASTROPHYSICS↗
Intractability of Electronic Structure in a Fixed Basis
Not Available
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Connecting relativistic density functional theory to microscopic calculations
The development of systematic effective field theories (EFTs) for nuclear forces and advances in solving the nuclear many-body problem have greatly improved our understanding of dense nuclear matter and the structure of finite nuclei. For global nuclear calculations, density functional theories (DFTs) have been developed to reduce the complexity and computational cost required in describing nuclear systems. However, DFT often makes approximations and assumptions about terms included in the functional, which may introduce systematic uncertainties compared to microscopic calculations using EFTs. In this work, we investigate possible avenues of improving nuclear DFT using nonlinear relativistic mean-field (RMF) theory. We explore the impact of RMF model extensions by fitting the nonlinear RMF model to predictions of nuclear matter and selected closed-shell nuclei using four successful chiral EFT Hamiltonians. We find that these model extensions are impactful and important in capturing the physics present within chiral Hamiltonians, particularly for charge radii and neutron skins of closed-shell nuclei. However, there are additional effects that are not captured within the RMF model, particularly within the isoscalar sector of RMF theory. Additional model extensions and the reliability of the nonlinear RMF model are discussed.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
A differentiable simulation package for performing inference of synchrotron-radiation-based diagnostics
The direction of particle accelerator development is ever-increasing beam quality, currents and repetition rates. This poses a challenge to traditional diagnostics that directly intercept the beam due to the mutual destruction of both the beam and the diagnostic. An alternative approach is to infer beam parameters non-invasively from the synchrotron radiation emitted in bending magnets. However, inferring the beam distribution from a measured radiation pattern is a complex and computationally expensive task. To address this challenge we present SYRIPY ( SYnchrotron Radiation In PYthon ), a software package intended as a tool for performing inference of synchrotron-radiation-based diagnostics. SYRIPY has been developed using PyTorch , which makes it both differentiable and able to leverage the high performance of GPUs, two vital characteristics for performing statistical inference. The package consists of three modules: a particle tracker, Lienard–Wiechert solver and Fourier optics propagator, allowing start-to-end simulation of synchrotron radiation detection to be carried out. SYRIPY has been benchmarked against SRW , the prevalent numerical package in the field, showing good agreement and up to a 50× speed improvement. Finally, we have demonstrated how SYRIPY can be used to perform Bayesian inference of beam parameters using stochastic variational inference.
43 PARTICLE ACCELERATORS↗
A General Framework for Bounding Approximate Dynamic Programming Schemes
For years, there has been interest in approximation methods for solving dynamic programming problems, because of the inherent complexity in computing optimal solutions characterized by Bellman’s principle of optimality. A wide range of approximate dynamic programming (ADP) methods now exists. It is of great interest to guarantee that the performance of an ADP scheme be at least some known fraction, say ß , of optimal. This letter introduces a general approach to bounding the performance of ADP methods, in this sense, in the stochastic setting. The approach is based on new results for bounding greedy solutions in string optimization problems, where one has to choose a string (ordered set) of actions to maximize an objective function. This bounding technique is inspired by submodularity theory, but submodularity is not required for establishing bounds. Instead, the bounding is based on quantifying certain notions of curvature of string functions; the smaller the curvatures the better the bound. The key insight is that any ADP scheme is a greedy scheme for some surrogate string objective function that coincides in its optimal solution and value with those of the original optimal control problem. The ADP scheme then yields to the bounding technique mentioned above, and the curvatures of the surrogate objective determine the value ß of the bound. The surrogate objective and its curvatures depend on the specific ADP.
discrete event systems↗