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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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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Heterogeneous mantle effects on the behavior of SmKS waves and outermost core imaging

Seismic traveltime anomalies of waves that traverse the uppermost 100–200 km of the outer core have been interpreted as evidence of reduced seismic velocities (relative to radial reference models) just below the core–mantle boundary (CMB). These studies typically investigate differential traveltimes of SmKS waves, which propagate as P waves through the shallowest outer core and reflect from the underside of the CMB m times. The use of SmKS and S(m-1)KS differential traveltimes for core imaging are often assumed to suppress contributions from earthquake location errors and unknown and unmodelled seismic velocity heterogeneity in the mantle. The goal of this study is to understand the extent to which differential SmKS traveltimes are, in fact, affected by anomalous mantle structure, potentially including both velocity heterogeneity and anisotropy. Velocity variations affect not only a wave's traveltime, but also the path of a wave, which can be observed in deviations of the wave's incoming direction. Since radial velocity variations in the outer core will only minimally affect the wave path, in contrast to other potential effects, measuring the incoming direction of SmKS waves provides an additional diagnostic as to the origin of traveltime anomalies. Here we use arrays of seismometers to measure traveltime and direction anomalies of SmKS waves that sample the uppermost outer core. We form subarrays of EarthScope's regional Transportable Array stations, thus measuring local variations in traveltime and direction. We observe systematic lateral variations in both traveltime and incoming wave direction, which cannot be explained by changes to the radial seismic velocity profile of the outer core. Moreover, we find a correlation between incoming wave direction and traveltime anomaly, suggesting that observed traveltime anomalies may be caused, at least in part, by changes to the wave path and not solely by perturbations in outer core velocity. Modelling of 1-D ray and 3-D wave propagation in global 3-D tomographic models of mantle velocity anomalies match the trend of the observed traveltime anomalies. Overall, we demonstrate that observed SmKS traveltime anomalies may have a significant contribution from 3-D mantle structure, and not solely from outer core structure.

58 GEOSCIENCES↗
DOE OSTI2024

Heterogeneous mantle effects on the behavior of SmKS waves and outermost core imaging

Seismic traveltime anomalies of waves that traverse the uppermost 100–200 km of the outer core have been interpreted as evidence of reduced seismic velocities (relative to radial reference models) just below the core–mantle boundary (CMB). These studies typically investigate differential traveltimes of SmKS waves, which propagate as P waves through the shallowest outer core and reflect from the underside of the CMB m times. The use of SmKS and S(m- 1)KS differential traveltimes for core imaging are often assumed to suppress contributions from earthquake location errors and unknown and unmodelled seismic velocity heterogeneity in the mantle. The goal of this study is to understand the extent to which differential SmKS traveltimes are, in fact, affected by anomalous mantle structure, potentially including both velocity heterogeneity and anisotropy. Velocity variations affect not only a wave’s traveltime, but also the path of a wave, which can be observed in deviations of the wave’s incoming direction. Since radial velocity variations in the outer core will only minimally affect the wave path, in contrast to other potential effects, measuring the incoming direction of SmKS waves provides an additional diagnostic as to the origin of traveltime anomalies. Here we use arrays of seismometers to measure traveltime and direction anomalies of SmKS waves that sample the uppermost outer core. We form subarrays of EarthScope’s regional Transportable Array stations, thus measuring local variations in traveltime and direction. We observe systematic lateral variations in both traveltime and incoming wave direction, which cannot be explained by changes to the radial seismic velocity profile of the outer core. Moreover, we find a correlation between incoming wave direction and traveltime anomaly, suggesting that observed traveltime anomalies may be caused, at least in part, by changes to the wave path and not solely by perturbations in outer core velocity. Modelling of 1-D ray and 3-D wave propagation in global 3-D tomographic models of mantle velocity anomalies match the trend of the observed traveltime anomalies. Overall, we demonstrate that observed SmKS traveltime anomalies may have a significant contribution from 3-D mantle structure, and not solely from outer core structure.

58 GEOSCIENCES↗
DOE OSTI2023

Twisted bilayer graphene as topological heavy fermion: II. Analytical approximations of the model parameters

The recently-introduced topological heavy fermion (THF) model [1] of twisted bilayer graphene (TBG) aims to reconcile the quantum-dot-like electronic structure of the latter observed by scanning tunneling microscopy, with its electron delocalization seen in transport measurements. The THF model achieves this by coupling localized (heavy) fermions with anomalous conduction electrons. Originally, the parameters of the THF model were obtained numerically from the Bistritzer–Macdonald (BM) model of TBG [1]. In this work, we derive analytical expressions for the THF model parameters as a function of the twist angle, the ratio between the tunneling amplitudes at the AA and AB regions (w 0 /w 1 ), and the screening length of the interaction potential. By numerically computing the THF model parameters across an extensive experimentally-relevant parameter space, we show that the resulting approximations are remarkably good, i.e., within the 30% relative error for almost the entire parameter space. At the single-particle level, the THF model accurately captures the energy spectrum of the BM model over a large phase space of angles and tunneling amplitude ratios. When interactions are included, we also show that the THF description of TBG is good around the magic angle for realistic values of the tunneling amplitude ratios (0.6 ≤ w 0 /w 1 ≤ 1.0), for which the hybridization between the localized and conduction fermions γ is smaller than the onsite repulsion of the heavy fermions U 1 (i.e., |γ| < U 1 ).

Approximation methods↗
DOE OSTI2020

Testing general relativity on cosmological scales at redshift z ∼ 1.5 with quasar and CMB lensing

ABSTRACT We test general relativity (GR) at the effective redshift $\bar{z} \sim 1.5$ by estimating the statistic EG, a probe of gravity, on cosmological scales $19 - 190\, h^{-1}{\rm Mpc}$. This is the highest redshift and largest scale estimation of EG so far. We use the quasar sample with redshifts 0.8 < z < 2.2 from Sloan Digital Sky Survey IV extended Baryon Oscillation Spectroscopic Survey Data Release 16 as the large-scale structure (LSS) tracer, for which the angular power spectrum $C_\ell ^{qq}$ and the redshift-space distortion parameter β are estimated. By cross-correlating with the Planck 2018 cosmic microwave background (CMB) lensing map, we detect the angular cross-power spectrum $C_\ell ^{\kappa q}$ signal at $12\, \sigma$ significance. Both jackknife resampling and simulations are used to estimate the covariance matrix (CM) of EG at five bins covering different scales, with the later preferred for its better constraints on the covariances. We find EG estimates agree with the GR prediction at $1\, \sigma$ level over all these scales. With the CM estimated with 300 simulations, we report a best-fitting scale-averaged estimate of $E_G(\bar{z})=0.30\pm 0.05$, which is in line with the GR prediction $E_G^{\rm GR}(\bar{z})=0.33$ with Planck 2018 CMB + BAO matter density fraction Ωm = 0.31. The statistical errors of EG with future LSS surveys at similar redshifts will be reduced by an order of magnitude, which makes it possible to constrain modified gravity models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Regional evapotranspiration from an image-based implementation of the Surface Temperature Initiated Closure (STIC1.2) model and its validation across an aridity gradient in the conterminous US

Recent studies have highlighted the need for improved characterizations of aerodynamic conductance and temperature (g A and T 0 ) in thermal remote-sensing-based surface energy balance (SEB) models to reduce uncertainties in regional-scale evapotranspiration (ET) mapping. By integrating radiometric surface temperature (TR) into the Penman–Monteith (PM) equation and finding analytical solutions of gA and T0, this need was recently addressed by the Surface Temperature Initiated Closure (STIC) model. However, previous implementations of STIC were confined to the ecosystem-scale using flux tower observations of infrared temperature. This study demonstrates the first regional-scale implementation of the most recent version of the STIC model (STIC1.2) that integrates the Moderate Resolution Imaging Spectroradiometer (MODIS) derived TR and ancillary land surface variables in conjunction with NLDAS (North American Land Data Assimilation System) atmospheric variables into a combined structure of the PM and Shuttleworth–Wallace (SW) framework for estimating ET at 1 km × 1 km spatial resolution. Evaluation of STIC1.2 at 13 core AmeriFlux sites covering a broad spectrum of climates and biomes across an aridity gradient in the conterminous US suggests that STIC1.2 can provide spatially explicit ET maps with reliable accuracies from dry to wet extremes. When observed ET from one wet, one dry, and one normal precipitation year from all sites were combined, STIC1.2 explained 66 % of the variability in observed 8-day cumulative ET with a root mean square error (RMSE) of 7.4 mm/8-day, mean absolute error (MAE) of 5 mm/8-day, and percent bias (PBIAS) of -4 %. These error statistics showed relatively better accuracies than a widely used but previous version of the SEB-based Surface Energy Balance System (SEBS) model, which utilized a simple NDVI-based parameterization of surface roughness (z OM ), and the PM-based MOD16 ET. SEBS was found to overestimate (PBIAS = 28 %) and MOD16 was found to underestimate ET (PBIAS =-26 %). The performance of STIC1.2 was better in forest and grassland ecosystems as compared to cropland (20 % underestimation) and woody savanna (40 % overestimation). Model inter-comparison suggested that ET differences between the models are robustly correlated with g A and associated roughness length estimation uncertainties which are intrinsically connected to T R uncertainties, vapor pressure deficit (D A ), and vegetation cover. A consistent performance of STIC1.2 in a broad range of hydrological and biome categories, as well as the capacity to capture spatio-temporal ET signatures across an aridity gradient, points to the potential for this simplified analytical model for near-real-time ET mapping from regional to continental scales.

Bhattarai, Nishan (ORCID:0000000327493549)↗
DOE OSTI2018

Modelling Charged Defects in Non-Cubic Semiconductors for Radiation Effects Studies in Next Generation Materials

This final report summarizes the results of the Laboratory Directed Research and Development (LDRD) Project Number 212587 entitled "Modeling Charged Defects in Non-Cubic Semiconductors for Radiation Effects Studies in Next Generation Electronic Materials" . The goal of this project was to extend a predictive capability for modeling defect level energies using first principle density functional theory methods (e.g., for radiation effects assessments) to semiconductors with non-cubic crystal structures. Computational methods that proved accurate for predicting defect levels in standard cubic semiconductors, were found to have shortcomings when applied to the lowered symmetry structures prevalent in next generation electronic materials such as SiC, GaN, and Ga 2 0 3 , stemming from an error in the treatment of the electrostatic boundary conditions. I describe methods to generalized the local moment countercharge (LMCC) scheme to position a charge in bulk supercell calculations of charged defects, circumventing the problem of measuring a dipole in a periodically replicated bulk calculation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Methodology for Path Planning with Dynamic Data-Driven Flight Capability Estimation

This paper presents methodology to enable path planning for an unmanned aerial vehicle that uses dynamic data-driven flight capability estimation. The main contribution of the work is a general mathematical approach that leverages offline high-fidelity physics-based modeling together with onboard sensor measurements to achieve dynamic path planning. The mathematical framework, expressed as a constrained partially observable Markov decision process, accounts for vehicle capability constraints and is robust to modeling error and disturbances in both the vehicle process and measurement models. Vehicle capability constraints are incorporated using probabilistic support vector machine surrogates of high-fidelity physics-based models that adequately capture the richness of the vehicle dynamics. Sensor measurements are treated in a general manner and can include combinations of multiple modalities such as that through global positioning system signals, inertial mass unit outputs, and structural strain data of the airframe. Results are presented for a simulated three-dimensional environment and point-mass airplane model. The vehicle can dynamically adjust its trajectory according to the observations it receives about its current state of health, thereby retaining a high probability of survival and mission success.

42 ENGINEERING↗
DOE OSTI2017

Quantifying Environmental and Line-of-sight Effects in Models of Strong Gravitational Lens Systems

Matter near a gravitational lens galaxy or projected along the line of sight (LOS) can affect strong lensing observables by more than contemporary measurement errors. We simulate lens fields with realistic three-dimensional mass configurations (self-consistently including voids), and then fit mock lensing observables with increasingly complex lens models to quantify biases and uncertainties associated with different ways of treating the lens environment (ENV) and LOS. We identify the combination of mass, projected offset, and redshift that determines the importance of a perturbing galaxy for lensing. Foreground structures have a stronger effect on the lens potential than background structures, due to nonlinear effects in the foreground and downweighting in the background. There is dramatic variation in the net strength of ENV/LOS effects across different lens fields; modeling fields individually yields stronger priors for H {sub 0} than ray tracing through N-body simulations. Models that ignore mass outside the lens yield poor fits and biased results. Adding external shear can account for tidal stretching from galaxies at redshifts z⩾z{sub lens}, but it requires corrections for external convergence and cannot reproduce nonlinear effects from foreground galaxies. Using the tidal approximation is reasonable for most perturbers as long as nonlinear redshift effects are included. Even then, the scatter in H {sub 0} is limited by the lens profile degeneracy. Asymmetric image configurations produced by highly elliptical lens galaxies are less sensitive to the lens profile degeneracy, so they offer appealing targets for precision lensing analyses in future surveys like LSST and Euclid.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

The AWAKEN wind farm benchmark, Part 2: Modeling results

Accurately modeling wind farm performance in complex atmospheric flows remains a challenge. This paper presents the modeling results of the American WAKE experimeNt (AWAKEN) wind farm benchmark, a collaborative effort involving 16 research groups from academia and industry within the International Energy Agency Wind Technology Collaboration Programme Task 57. The study evaluates a diverse suite of simulation tools, ranging from fast-running engineering wake models to high-fidelity large-eddy simulations, against a diurnal case study observed during the AWAKEN campaign. The benchmark utilized a three-phase structure to progressively assess model performance as observational data availability increased. Initial blind predictions showed that higher-fidelity models did not uniformly outperform simpler simulation tools. A distinct spatial bias was observed where models struggled to resolve the interplay between a low-level jet, wakes, and terrain-induced flow acceleration. In subsequent phases, leveraging additional measurements for model improvement led to a reduction in mean absolute error across the model ensemble; however, this effect was most pronounced in engineering wake models, where targeted calibration reduced error by up to 40~\%. Overall, the study demonstrates that inflow characterization remains a primary prerequisite for accuracy, particularly for models relying on coarse forcing datasets. While the limited ability to resolve local terrain-flow interactions under single-day conditions represent a recognized constraint, the overall findings on wake modeling and real-world validation still provide valuable guidance for model application and for mitigating this limitation.

Bodini, Nicola↗
DOE OSTI2015

Nevada Great Basin Play Fairway Analysis Regional Data

This project focused on defining geothermal play fairways and development of a detailed geothermal potential map of a large transect across the Great Basin region (96,000 km2), with the primary objective of facilitating discovery of commercial-grade, blind geothermal fields (i.e. systems with no surface hot springs or fumaroles) and thereby accelerating geothermal development in this promising region. Data included in this submission consists of: structural settings (target areas, recency of faulting, slip and dilation potential, slip rates, quality), regional-scale strain rates, earthquake density and magnitude, gravity data, temperature at 3 km depth, permeability models, favorability models, degree of exploration and exploration opportunities, data from springs and wells, transmission lines and wilderness areas, and published maps and theses for the Nevada Play Fairway area.

130C↗
DOE OSTI2025

dynamics of organic-mineral interactions at the metal oxide-solution interface as studied via binding energetics (Final report)

This project focused on addressing longstanding fundamental and experimental uncertainties on how dissolved organic substances (DOS) interact with metal oxide surface under environmentally relevant conditions. By leveraging a custom-built real-time, in-tandem flow adsorption microcalorimetry-UV-Vis/fluorescence spectroscopy platform, we characterized the binding energetics, kinetics and mechanistic pathways driving DOS-metal oxide interactions at temporal resolution on the order of 1-5 seconds. We studied a diverse suite of model organic compounds/substances – including monocarboxylates (e.g. acetate and benzoate), di-carboxylates (oxalate and succinate), amino acids, amino-based nanparticles and natural organic matter – interacting at the mineral-water interface of structurally- and/or chemically distinct metal oxides (including SiO2, boehmite, ferrihydrite, and γ-Al2O3). Our results indicated that DOS-metal oxide interactions are governed by multi-step reaction pathways, often switching between distinct, resolvable enthalpy- and entropy-driven non-electrostatic or electrostatic configurations. To quantify these interactions, we developed and implemented an analytical workflow that integrates peak deconvolution and Monte-Carlo based error propagation to determine site-specific thermodynamic and kinetic parameters for individual binding/debinding events. In addition to resolving apparent first-order rate constants of each event, we were able to quantify associated apparent equilibrium constants as well as free energy, enthalpy and entropy contribution to the activation and subsequent progression of the binding/debinding process across compounds, compound class and metal oxide surfaces. The kinetic-thermodynamic data produced in this study captured how the interplay between oxide surface reactivity and DOS molecular structure jointly drives binding-debinding dynamics. Notably, that at pH below PZC of the oxide surface, neutral species were heavily involved in monocarboxylate binding, while anionic species drove dicarboxylate binding. Also, that among amino acids 1) positional isomers show distinctive binding characteristics to each other while enantiomers show no significant differences in binding characteristics, 2) molecules that bind via outer-sphere complexation show a larger entropic shift between binding and debinding with no impact on oxide surface while 3) inner-sphere interactions increased anion exchange capacity of the oxide surface. The new insights and data from this work has great potential for improving predictive modeling of carbon dynamics and specifically organic-mineral interactions in environmental and industrial systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

A robust hierarchical solver for ill-conditioned systems with applications to ice sheet modeling

A hierarchical solver is proposed for solving sparse ill-conditioned linear systems in parallel. The solver is based on a modification of the LoRaSp method, but employs a deferred-compression technique, which provably reduces the approximation error and significantly improves efficiency. Moreover, the deferred-compression technique introduces minimal overhead and does not affect parallelism. As a result, the new solver achieves linear computational complexity under mild assumptions and excellent parallel scalability. To demonstrate the performance of the new solver, we focus on applying it to solve sparse linear systems arising from ice sheet modeling. The strong anisotropic phenomena associated with the thin structure of ice sheets creates serious challenges for existing solvers. To address the anisotropy, we additionally developed a customized partitioning scheme for the solver, which captures the strong-coupling direction accurately. In general, the partitioning can be computed algebraically with existing software packages, and thus the new solver is generalizable for solving other sparse linear systems. Our results show that ice sheet problems of about 300 million degrees of freedom have been solved in just a few minutes using a thousand processors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Experimental and modeling analysis of detonation in circular arcs of the conventional high explosive PBX 9501

We examine the diffraction dynamics of a two-dimensional (2D) detonation in a circular arc of the conventional HMX-based, high performance, solid explosive PBX 9501, for which the detonation reaction zone length scale is estimated to be of the order of 100–150 µm. In this configuration, a steady propagating detonation will develop, sweeping around the arc with constant angular speed. We report on results from three PBX 9501 arc experiments, exploring the variation in linear speed on the inner and outer arc surfaces for the steady wave along with the structure of the curved detonation front, as a function of varying inner surface radius and arc thickness. Comparisons of the properties of the motion of the steady wave for each arc configuration are then made with a spatially-distributed PBX 9501 reactive burn model, calibrated to detonation performance properties in a 2D planar slab geometry. We show that geometry-induced curvature of the detonation near the inner arc surface has a significant effect on the detonation motion even for conventional high explosives. We also examine the detonation driving zone structure for each arc case, and thus the subsonic regions of the flow that determine the influence of the arc geometry on the detonation propagation. In addition, streamline paths and reaction progress isolines are calculated. Overall, we conclude that a common approximation for modeling conventional high explosive detonation, wherein the shock-normal detonation speed is assumed equal to the Chapman–Jouguet speed, can lead to significant errors in describing the speed at which the detonation propagates.

42 ENGINEERING↗
DOE OSTI2020

Revealing the Formation Energy–Exfoliation Energy–Structure Correlation of MAB Phases Using Machine Learning and DFT

MAB phases are popular as high-temperature materials with high damage tolerance and excellent electrical conductivity that are used to exfoliate two-dimensional (2D) transition metal borides (MBenes); a promising material for developing next- generation nanodevices. In this report, we explore the correlation between the formation energy, exfoliation energy and structural factors of MAB phases using DFT and machine learning. In order to do so, we developed three different machine learning models based on the support vector machine, deep neural network, and random forest regressor to study the stability of the MAB phases by calculating their formation energies. Furthermore, our support vector machine and deep neural network models are capable of predicting the formation energies with mean absolute errors less than 0.1 eV/atom. We demonstrated that the stability of a MAB phase for a given transition metal decreases when the A element changes from Al to Tl. The density functional theory (DFT) re- vealed that M-A and M-B bond strength strongly correlates with the stability of MAB phases. In addition, the exfoliation possibility of 2D MBenes becomes higher when the A element changes from Al to Tl due to weakening of M-A and M-B bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Automatic Time Step Control to Resolve Hydromechanically Driven Fault Reactivation, Spontaneous Nucleation, and Seismic Arrest

Abstract A physical understanding of the progression from flow‐driven (quasi‐static) poromechanical deformation to dynamic fault rupture is critical to the resilient operations of several engineering systems. These processes are bridged by a progression from fault reactivation to the spontaneous nucleation of unstable sliding. Toward addressing this challenge, novel automatic time step size control methods are developed to enable accurate and efficient simulation of these dynamics and transitions from the first principles. The controllers combine local models for discretization error and Coulomb failure conditions to automatically adjust the time step size across several orders of magnitude. The methods do not require additional empirical or theoretical input and can resolve the pre‐rupture, interseismic, and seismic periods to the allowed accuracy. The computational results reveal that the proposed methods automatically capture the onset of reactivation and nucleation for homogeneous and heterogeneous fields. Hydrodynamic and structural heterogeneity lead to disparate critical nucleation sizes compared to those predicted by theory. The results highlight its potential in predicting induced seismicity in realistic subsurface engineering systems and at practical scales.

Environmental Sciences & Ecology↗
DOE OSTI2016

An Adaptive Mesh Algorithm: Mesh Structure and Generation

The purpose of Adaptive Mesh Refinement is to minimize spatial errors over the computational space not to minimize the number of computational elements. The additional result of the technique is that it may reduce the number of computational elements needed to retain a given level of spatial accuracy. Adaptive mesh refinement is a computational technique used to dynamically select, over a region of space, a set of computational elements designed to minimize spatial error in the computational model of a physical process. The fundamental idea is to increase the mesh resolution in regions where the physical variables are represented by a broad spectrum of modes in k-space, hence increasing the effective global spectral coverage of those physical variables. In addition, the selection of the spatially distributed elements is done dynamically by cyclically adjusting the mesh to follow the spectral evolution of the system. Over the years three types of AMR schemes have evolved; block, patch and locally refined AMR. In block and patch AMR logical blocks of various grid sizes are overlaid to span the physical space of interest, whereas in locally refined AMR no logical blocks are employed but locally nested mesh levels are used to span the physical space. The distinction between block and patch AMR is that in block AMR the original blocks refine and coarsen entirely in time, whereas in patch AMR the patches change location and zone size with time. The type of AMR described herein is a locally refi ned AMR. In the algorithm described, at any point in physical space only one zone exists at whatever level of mesh that is appropriate for that physical location. The dynamic creation of a locally refi ned computational mesh is made practical by a judicious selection of mesh rules. With these rules the mesh is evolved via a mesh potential designed to concentrate the nest mesh in regions where the physics is modally dense, and coarsen zones in regions where the physics is modally sparse.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Effect of XC functionals and dispersion corrections on the DFT‐computed structural and vibrational properties of SrCl 2 –NaCl and ZrF 4 –LiF

Density functional theory (DFT) calculations were performed to examine the impact of exchange–correlation (XC) functionals and van der Waals corrections (specifically the D3 method) on the structural and vibrational properties of the SrCl 2 –NaCl and ZrF 4 –LiF salt systems. Multiple XC functionals, including the local density approximation (LDA), the generalized gradient approximation using the Perdew–Burke–Ernzerhof (PBE) model, and its modified form suitable for solids (PBEsol), the dispersion-corrected PBE-D3 and PBEsol-D3, were considered. Of these functionals, LDA was found to exhibit the highest degree of error, while PBEsol and PBE-D3 displayed the least error. Underestimated lattice parameters compared with experimental values were observed to result in higher force constants, leading to an overprediction of vibrational frequencies. Conversely, an overestimation of lattice parameters was associated with lower vibrational frequencies. The methodology presented in this study yielded results that are in good agreement with experiment, irrespective of the method (finite differences vs. density functional perturbation theory) employed for calculating infrared and Raman spectra. It was further demonstrated that for alkali halides with weak Raman scattering, utilizing a supercell constructed from primitive cells better predicts Raman features than does the use of conventional cells.

Raman↗
DOE OSTI2017

A generalized Ewald decomposition for screened Coulomb interactions

Medium-range interactions occur in a wide range of systems, including charged-particle systems with varying screening lengths. We generalize the Ewald method to charged systems described by interactions involving an arbitrary dielectric response function ϵ(𝐤). We provide an error estimate and optimize the generalization to find the break-even parameters that separate a neighbor list-only algorithm from the particle-particle particle-mesh algorithm. We examine the implications of different choices of the screening length for the computational cost of computing the dynamic structure factor. We then use our new method in molecular dynamics simulations to compute the dynamic structure factor for a model plasma system and examine the wave-dispersion properties of this system.

Dharuman, Gautham↗