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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

Application of remote sensing techniques to hydrography with emphasis on bathymetry

Remote sensing techniques are utilized for the determination of hydrographic characteristics, with emphasis in bathymetry. Two sensor systems were utilized: the Metric Camera Wild RC-10 and the Multispectral Scanner of LANDSAT Satellite (MSS-LANDSAT). From photographs of the metric camera, data of photographic density of points with known depth are obtained. A correlation between the variables density x depth is calculated through a regression straight line. From this line, the depth of points with known photographic density is determined. The LANDSAT MSS images are interpreted automatically in the Iterative Multispectral Analysis System (I-100) with the obtention of point subareas with the same gray level. With some simplifications done, it is assumed that the depth of a point is directly related with its gray level. Subareas with points of the same depth are then determined and isobathymetric curves are drawn. The coast line is obtained through the sensor systems already mentioned. Advantages and limitations of the techniques and of the sensor systems utilized are discussed and the results are compared with ground truth.

Dejesusparada, N.↗
NASA NTRS2003

The O+ Density Trough at 5000 km Altitude in the Polar Cap

At altitudes near 5000 km over the Southern polar cap region of the terrestrial magnetospherehonosphere, the Thermal Ion Dynamics Experiment (TIDE) onboard the Polar satellite has observed O+ ion density trough regions, in which the O+ densities were at least one order of magnitude lower than the surrounding O+ densities. In the O+ demify trough regions, the estimated O+ densities were generally lower than 0.01 per cc. The boundaries between normal density level regions and the trough density regions were usually abrupt transitions. From December 1, 1997 to November 30, 1998, polar cap O+ troughs in Polar/TIDE observations occurred at a frequency of about 48%. Statistical examination of the Polar perigee observations from December 1 , 1997 to November 30, 1998 shows that the Polar perigee passes evenly covered the southern polar cap region, while the O+ density trough was always located on the nightside portion of the polar cap magnetospherehonosphere, and that invariant latitude spans of such troughs could be as large as 230 in extent. The trough occurrence displayed strong seasonal dependence; in the winter season (e.g. for July in the southern hemisphere) the O+ ion density trough occurrence frequency ranged up to 92%, while in the summer season (e.g. for January in the southern hemisphere) it decreased to as infrequent as 15%. The O+ ion density trough occurrence appeared relatively independent of the geomagnetic Kp index, and IMF Bz, By conditions. However, as suggested by the seasonal dependence, the O+ ion density trough occurrence was strongly related to the solar zenith angle (SZA). In the SZA range 500 to 1250, the trough occurrence increased monotonically with SZA. Also, case-by-case examinations of near-simultaneous O+ densities and vertical velocities observed by the DMSP satellite group orbiting at 840 km altitude indicate that the O+ density troughs observed at 5000 km altitude exhibit moderate correlation or anti-correlation with topside ionosphere density or velocity features at 840 km altitude for approximately half of the near-conjunction cases examined.

Zeng, W.↗
NASA NTRS2001

Relative effectiveness of kinetic analysis vs single point readings for classifying environmental samples based on community-level physiological profiles (CLPP)

The relative effectiveness of average-well-color-development-normalized single-point absorbance readings (AWCD) vs the kinetic parameters mu(m), lambda, A, and integral (AREA) of the modified Gompertz equation fit to the color development curve resulting from reduction of a redox sensitive dye from microbial respiration of 95 separate sole carbon sources in microplate wells was compared for a dilution series of rhizosphere samples from hydroponically grown wheat and potato ranging in inoculum densities of 1 x 10(4)-4 x 10(6) cells ml-1. Patterns generated with each parameter were analyzed using principal component analysis (PCA) and discriminant function analysis (DFA) to test relative resolving power. Samples of equivalent cell density (undiluted samples) were correctly classified by rhizosphere type for all parameters based on DFA analysis of the first five PC scores. Analysis of undiluted and 1:4 diluted samples resulted in misclassification of at least two of the wheat samples for all parameters except the AWCD normalized (0.50 abs. units) data, and analysis of undiluted, 1:4, and 1:16 diluted samples resulted in misclassification for all parameter types. Ordination of samples along the first principal component (PC) was correlated to inoculum density in analyses performed on all of the kinetic parameters, but no such influence was seen for AWCD-derived results. The carbon sources responsible for classification differed among the variable types with the exception of AREA and A, which were strongly correlated. These results indicate that the use of kinetic parameters for pattern analysis in CLPP may provide some additional information, but only if the influence of inoculum density is carefully considered. c2001 Elsevier Science Ltd. All rights reserved.

NASA Center KSC↗
DOE OSTI2023

A first-principles machine-learning force field for heterogeneous ice nucleation on microcline feldspar

The formation of ice in the atmosphere affects precipitation and cloud properties, and plays a key role in the climate of our planet. Although ice can form directly from liquid water at deeply supercooled conditions, the presence of foreign particles can aid ice formation at much warmer temperatures. Over the past decade, experiments have highlighted the remarkable efficiency of feldspar minerals as ice nuclei compared to other particles present in the atmosphere. However, the exact mechanism of ice formation on feldspar surfaces has yet to be fully understood. Here, we develop a first-principles machine-learning model for the potential energy surface aimed at studying ice nucleation at microcline feldspar surfaces. The model is able to reproduce with high-fidelity the energies and forces derived from density-functional theory (DFT) based on the SCAN exchange and correlation functional. Our training set includes configurations of bulk supercooled water, hexagonal and cubic ice, microcline, and fully-hydroxylated feldspar surfaces exposed to vacuum, liquid water, and ice. In this work, we apply the machine-learning force field to study different fully-hydroxylated terminations of the (100), (010), and (001) surfaces of microcline exposed to vacuum. Our calculations suggest that terminations that do not minimize the number of broken bonds are preferred in vacuum. We also study the structure of supercooled liquid water in contact with microcline surfaces, and find that water density correlations extend up to around 10 Å from the surfaces. Finally, we show that the force field maintains a high accuracy during the simulation of ice formation at microcline surfaces, even for large systems of around 30,000 atoms. Future work will be directed towards the calculation of nucleation free energy barriers and rates using the force field developed herein, and understanding the role of different microcline surfaces on ice nucleation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Subgrain geometrically necessary dislocation density mapping in spalled Ta in three dimensions

Here, in this work, the intragranular distributions of the densities of geometrically necessary dislocations (GNDs) generated in a polycrystalline tantalum (Ta) sample loaded in shock compression to spall are investigated. The sample studied is a highly resolved three-dimensional (3D) map of the orientations, grain boundary morphology, and voids across a 0.276mm 3 (with sample dimensions of 688.5µm x 669µm x 600µm) region of the microstructure about the spall plane obtained by TriBeam tomography. We present a formulation for calculating the crystallographic screw and edge character GND densities at a material point within body centered cubic (BCC) crystals when provided any number of potential slip systems or modes. Combining the 3D characterization, GND formulation, and a sample containing ≈ 6000 grains, we sought statistically relevant correlations between GND density per grain with grain size, grain orientation, void formation, and proximity from the spall plane. We show that GND density per grain increases with decreasing distance from the spall plane. Most grains had heterogeneously distributed GND densities but were free of any detectable voids, at least within the ≈ 1.5µm resolution of the characterization technique. It is found that the GND density for most grains is insensitive to grain size and grain orientation. Only the fraction of grains with the highest GND densities tended to have a [001] parallel to shock-direction orientation. Intragranular 3D maps of GNDs reveals that grains that contain voids have high GND density concentrations in the intragranular region immediately surrounding the void. The local intragranular GND mapping also showed voids that are connected to grain boundaries preferred to grow into the grain with the larger size, regardless of orientation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Structure–property relations of sodium iron phosphate nuclear waste glasses: Effects of iron redox ratio and glass composition

Iron phosphate glasses, known for their exceptional chemical durability and potential applicability in nuclear waste management, have gained significant attention over the years. The structures of these glasses are complicated by the coexistence of Fe 3+ and Fe 2+ , which plays a crucial role in determining their structures and properties. Here, this work uses molecular dynamics simulations to study the structural changes in Na 2 O–Fe 2 O 3 –P 2 O 5 glasses with varying glass composition and Fe 2+ /Fe 3+ redox ratio. It was found that the redox ratio and modifier contents significantly affected the short-range and medium-range orders in the glasses. Significant changes in the local environments around P 5+ and Fe 3+ were observed, as reflected by the bond distances and coordination numbers. Na + cations are found to preferentially associate with Fe 3+ (rather than Fe 2+ ), whereas Fe 2+ has stronger association with P 5+ than Na + , confirming the structural role of Fe 2+ as a glass modifier. The disruptions in P–O–P linkages upon increasing FeO suggest that FeO causes glass depolymerization. These glasses achieved higher connectivity with increasing Fe 3+ / (Fe 3+ + Fe 2+ ) ratios, conerting phosphorous Q 2 to Q 3 units and iron Q 5 units to Q 4 units. The decrease of nonbridging oxygen fractions with increasing Fe 3+ / (Fe 3+ + Fe 2+ ) ratios, through creating P–O–Fe linkages, is the main reason of enhanced network connectivity. Quantitative structure–property relationship analyses with different structural descriptors were used to correlate with measured properties. The analyses provided valuable insights into structure–property relationships, emphasizing the importance of choosing relevant energy parameters and defining glass network connectivity, particularly in F net descriptors. It was found the Fe–O–P linkage density exhibits strong correlations to measured dissolution rates, supporting the importance of these linkages in improving the chemical durability in iron phosphate glasses.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

The Dark Energy Survey Year 3 high-redshift sample: selection, characterization, and analysis of galaxy clustering

ABSTRACT The fiducial cosmological analyses of imaging surveys like DES typically probe the Universe at redshifts z < 1. We present the selection and characterization of high-redshift galaxy samples using DES Year 3 data, and the analysis of their galaxy clustering measurements. In particular, we use galaxies that are fainter than those used in the previous DES Year 3 analyses and a Bayesian redshift scheme to define three tomographic bins with mean redshifts around z ∼ 0.9, 1.2, and 1.5, which extend the redshift coverage of the fiducial DES Year 3 analysis. These samples contain a total of about 9 million galaxies, and their galaxy density is more than 2 times higher than those in the DES Year 3 fiducial case. We characterize the redshift uncertainties of the samples, including the usage of various spectroscopic and high-quality redshift samples, and we develop a machine-learning method to correct for correlations between galaxy density and survey observing conditions. The analysis of galaxy clustering measurements, with a total signal to noise S/N ∼ 70 after scale cuts, yields robust cosmological constraints on a combination of the fraction of matter in the Universe Ωm and the Hubble parameter h, $\Omega _m h = 0.195^{+0.023}_{-0.018}$, and 2–3 per cent measurements of the amplitude of the galaxy clustering signals, probing galaxy bias and the amplitude of matter fluctuations, bσ8. A companion paper (in preparation) will present the cross-correlations of these high-z samples with cosmic microwave background lensing from Planck and South Pole Telescope, and the cosmological analysis of those measurements in combination with the galaxy clustering presented in this work.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1973

Correlation of materials properties with the atomic density concept

Progress is described in developing, through mathematical expressions, values for the parameters which apparently determine the values of atomic density, melting point, and principal elastic constant for the alkali halides. This necessarily required the review and refinement of these data for the monohalides in general and for LiH. A more sensitive and dimensionless expression of the mass factor appears to have promise and a still more sensitive one is suggested for future study. A periodicity factor based on inert gas core configuration has been suggested to replace the atomic number previously used.

Bradstreet, S. W.↗
DOE OSTI2022

How Well Does Kohn–Sham Regularizer Work for Weakly Correlated Systems?

Kohn–Sham regularizer (KSR) is a differentiable machine learning approach to finding the exchange-correlation functional in Kohn–Sham density functional theory that works for strongly correlated systems. Here we test KSR for a weak correlation. We propose spin-adapted KSR (sKSR) with trainable local, semilocal, and nonlocal approximations found by minimizing density and total energy loss. We assess the atoms-to-molecules generalizability by training on one-dimensional (1D) H, He, Li, Be, and Be 2+ and testing on 1D hydrogen chains, LiH, BeH 2 , and helium hydride complexes. The generalization error from our semilocal approximation is comparable to other differentiable approaches, but our nonlocal functional outperforms any existing machine learning functionals, predicting ground-state energies of test systems with a mean absolute error of 2.7 mH.

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

Extreme sensitivity of higher-order interatomic force constants and thermal conductivity to the energy surface roughness of exchange-correlation functionals

In this Letter, we report that the fourth-order interatomic force constants (4th-IFCs) are significantly sensitive to the energy surface roughness of exchange-correlation (XC) functionals in density functional theory calculations. This sensitivity, which is insignificant for the second- (2nd-) and third-order (3rd-) IFCs, varies for different functionals in different materials and can cause misprediction of thermal conductivity by several times of magnitude. As a result, when calculating the 4th-IFCs using the finite difference method, the atomic displacement needs to be taken large enough to overcome the energy surface roughness, in order to accurately predict phonon lifetime and thermal conductivity. We demonstrate this phenomenon on a benchmark material (Si), a high-thermal conductivity material (BAs), and a low thermal conductivity material (NaCl). For Si, we find that the LDA, PBE, and PBEsol XC functionals are all smooth to the 2nd- and 3rd-IFCs but all rough to the 4th-IFCs. This roughness can lead to a prediction of nearly one order of magnitude lower thermal conductivity. For BAs, all three functionals are smooth to the 2nd- and 3rd-IFCs, and only the PBEsol XC functional is rough for the 4th-IFCs, which leads to a 40% underestimation of thermal conductivity. For NaCl, all functionals are smooth to the 2nd- and 3rd-IFCs but rough to the 4th-IFCs, leading to a 70% underprediction of thermal conductivity at room temperature. In conclusion, with these observations, we provide general guidance on the calculation of 4th-IFCs for an accurate thermal conductivity prediction.

42 ENGINEERING↗
DOE OSTI2021

Dark Energy Survey Year 3 results: redshift calibration of the weak lensing source galaxies

ABSTRACT Determining the distribution of redshifts of galaxies observed by wide-field photometric experiments like the Dark Energy Survey (DES) is an essential component to mapping the matter density field with gravitational lensing. In this work we describe the methods used to assign individual weak lensing source galaxies from the DES Year 3 Weak Lensing Source Catalogue to four tomographic bins and to estimate the redshift distributions in these bins. As the first application of these methods to data, we validate that the assumptions made apply to the DES Y3 weak lensing source galaxies and develop a full treatment of systematic uncertainties. Our method consists of combining information from three independent likelihood functions: self-organizing map p(z) (sompz), a method for constraining redshifts from galaxy photometry; clustering redshifts (WZ), constraints on redshifts from cross-correlations of galaxy density functions; and shear ratios (SRs), which provide constraints on redshifts from the ratios of the galaxy-shear correlation functions at small scales. Finally, we describe how these independent probes are combined to yield an ensemble of redshift distributions encapsulating our full uncertainty. We calibrate redshifts with combined effective uncertainties of σ〈z〉 ∼ 0.01 on the mean redshift in each tomographic bin.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1994

Lick optical spectra of quasar HS 1946+7658 at 10 kilometers per second resolution Lyman-alpha forest and metal absorption systems

We present optical spectra of the most luminous known quasi stellar object (QSO) HS 1946+7658 (z(sub em) = 3.051). Our spectra have both full wavelength coverage, 3240-10570 A, and in selected regions, either high signal-to-noise ratio, SNR approximately equals 40-100, or unusually high approximately 10 km/sec resolution, and in parts of the Ly alpha forest and to the red of Ly alpha emission they are among the best published. We find 113 Ly alpha systems and six metal-line systems, three of which are new. The metal systems at z(sub abs) = 2.844 and 3.050 have complex velocity structure with four and three prominent components, respectively. We find that the system at z(sub abs) = 2.844 is a damped Ly alpha absorption (DLA) system, with a neutral hydrogen column density of log N(H I) = 20.2 +/- 0.4, and it is the cause of the Lyman limit break at lambda approximately equals 3520 A. We believe that most of the H I column density in this system is in z(sub abs) = 2.8443 component which shows the strongest low-ionization absorption lines. The metal abundance in the gas phase of the system is (M/H) approximately equals -2.6 +/- 0.3, with a best estimate of (M/H) = -2.8, with ionizaion parameter log gamma = -2.75, from a photoionization model. The ratios of the logarithmic abundances of C, O, Al, and Si are all within a factor of 2 of solar, which is important for two reasons. First, we believe that the gas abundances which we measure are close to the total abundances, because the ratio of aluminum to other elements is near cosmic, and Al is a refractory element which depletes very readily like chromium, in the interstellar medium. Second, we do not see the enhancement of O with respect to C of (O/C) approximately equals 0.5-0.9 reported in three partial Lyman limit systems by Reimers et al. (1992) and Vogel & Reimers (1993); we measure (O/C) = -0.06 for observed ions and (O/C) approximately equals 0.2 after ionization corrections, which is consistent with solar abundances. We see C II*(lambda 1335) offset by 15 km/sec with respect to C II(lambda 1334), presumably because the gas density varies from 2 to 8 cm(exp -3) with changing velocity in the DLA system. These densities imply that the damped component is 6-25 pc thick, which is reasonable for a single cloud in a cold spiral disk. They also imply that the cloud is relatively highly ionized with more C III than C II, more O III than O I, and log N(H I) = 20.72, which is 3 times the H I column. The system at z(abs) = 1.7382 is also believed to be damped with N(H I) approximately equals 10(exp 21) cm(exp -2), because we see Cr II, but its Ly alpha line will never be seen because it is below the Lyman limit of the other DLA system. We see a 2.6 sigma lack of Ly alpha forest lines well away from the QSO redshift, which may be a chance fluctuation. We also see a correlation between column density N(H I) and Doppler parameter b for 96 unsaturated Ly Alpha forest absorption lines, and although this correlation persists in the 36 Ly alpha lines which lie in regions where the SNR approximately equals 8-16, we agree with Rauch et al. (1993) that it is probably a bogus effect of low supernova remnant (SNR). The same applies to lines with very low b values: in regions where SNR less than or equal to 8 we see many Ly alpha lines which appear to have 10 less than or equal to b less than or equal to 20, but when 8 less than or equal to SNR less than or equal to 16 we see only one line with b less than or equal to 15 km/sec, and two others which we believe have b less than or equal to 20, with values of 20 and 16 km/sec. Traditional Ly alpha line samples which include all lines which have W/sigma(W) greater than or equal to 4 are not adequate to explore the distribution of the properties of individual clouds, because we need much higher (W/sigma(W)) and SNR to avoid the strong biases.

Fan, Xiao-Ming↗
DOE OSTI2026

Long-Range Dispersion Governs the Behavior of Near-Critical Fluids: Universal Scaling and Implications for Accurate Molecular Simulation

Computer simulations of near-critical and supercritical fluids often deviate from experimental results, a discrepancy commonly attributed to force-field resolutions and inaccuracies. We demonstrate that these errors primarily stem from using finite cutoff schemes for dispersion interactions, which become effectively long-range as the correlation length grows near the critical point. By employing the smooth particle-mesh Ewald method to account for full long-range dispersion, we show that coarse-grained models can also achieve high quantitative accuracy for n-undecane and propylbenzene. This approach enables the precise determination of density fluctuations and correlation lengths, which exhibit universal critical scaling and depend on the molecular size and shape. Our findings resolve a longstanding debate in molecular simulations of near-critical fluids, establishing that capturing long-wavelength fluctuations is essential for bridging the gap between the microscopic behavior and macroscopic critical phenomena.

Chen, Guang↗
NASA NTRS1982

Narrow components in the profiles of ultraviolet resonance lines - Evidence for a two-component stellar wind for O and B stars

The presence of narrow, shifted absorption features superposed on the wide P Cygni profiles of the UV resonance lines in the spectra of O and B stars is studied and possible explanations of the narrow components are discussed. Spectra from 26 stars of spectral types O4f to B1 Ib were examined for the presence of narrow components in the absorption part of the profiles, and positive evidence was detected in 17. The central velocities of the features are found to be similar for different ions of the same star, and typically equal to 0.75 times the terminal velocity of the stellar wind. The width of the narrow absorptions is about 18% of the terminal stellar wind velocity, with a column density generally not correlated with the effective temperature or mass loss rate. Possible explanations for the narrow components include peaks in the degree of ionization, a stationary stellar shell, a plateau in the stellar wind velocity law, a decelerating stellar wind, a variable mass loss rate or a two component stellar wind with low-velocity, low-density material found at a distance greater than 2 stellar radii, which explanation appears most likely.

Lamers, H. J. G. L. M.↗
DOE OSTI2021

Pinning Characteristics of Zr and Hf- Added REBCO Coated Conductors Made by Advanced MOCVD in Low-to-High Magnetic Fields

BaMO 3 (M=Zr, Hf) pinning centers introduced in REBa 2 Cu 3 O 7-x (REBCO and RE = rare earth) coated conductors yield superior performance in high magnetic fields. We present the critical current density J c over a temperature range of 4.2-77 K and magnetic fields of 0-14 T (B || c-axis), of 5-15 mol.% Zr- and Hf-added REBCO 4+ μm thick film tapes fabricated by advanced metal organic chemical vapor deposition (A-MOCVD). The morphology of self-assembled BMO nanorods aligned along c-axis is found to be dependent on the Zr/Hf content. We also observe a correlation between the density of RE 2 O 3 in-plane nano-precipitates and the continuity and concentration of BMO nanorods in films of different Ba content. It is found that the (Ba+M)/Cu (M=Zr, Hf) content in REBa 2 Cu 3 O 7-x affects the shape of pinning force density curves over a wide magnetic field range and temperatures below 20 K. Another remarkable observation is the similarity in the critical current properties of Hf and Zr -added REBCO films as function of (Ba+M)/Cu content at intermediate to high range of (Ba+M)/Cu content. As a result, a quantitative analysis of pinning efficiency and correlation with the microstructure of Zr and Hf- added REBCO coated conductors is discussed.

2G high-temperature superconductor (2G-HTS)↗
DOE OSTI2021

Ab initio electronic density in solids by many-body plane-wave auxiliary-field quantum Monte Carlo calculations

We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a plane-wave basis with norm-conserving, multiple-projector pseudopotentials. AFQMC has been shown to be an excellent many-body total energy method. Computation of observables and correlation functions other than the ground-state energy requires back-propagation, whose adaption and implementation in the plane-wave basis AFQMC framework are discussed in the present paper. This development allows us to compute correlation functions, electronic densities, and interatomic forces, paving the way for geometry optimizations and calculations of thermodynamic properties in solids. Finite supercell size effects are considerably more subtle in the many-body framework than in independent-electron calculations. We analyze the convergence of the electronic density, and obtain best estimates for the thermodynamic limit. The densities from several typical density functionals are benchmarked against our near-exact results. The electronic densities we obtained can also be used to help construct improved density functionals.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Modeling iterative reconstruction and displacement field in the large scale structure

The next generation of galaxy surveys like the Dark Energy Spectroscopic Instrument and Euclid will provide datasets orders of magnitude larger than anything available to date. Our ability to model nonlinear effects in late time matter perturbations will be a key to unlock the full potential of these datasets, and the area of initial condition reconstruction is attracting growing attention. Iterative reconstruction developed by Marcel Schmittfull et al. is a technique designed to reconstruct the displacement field from the observed galaxy distribution. The nonlinear displacement field and initial linear density field are highly correlated. Therefore, reconstructing the nonlinear displacement field enables us to extract the primordial cosmological information better than from the late time density field at the level of the two-point statistics. This paper will test to what extent the iterative reconstruction can recover the true displacement field and construct a perturbation theory model for the postreconstructed field. We model the iterative reconstruction process with Lagrangian perturbation theory (LPT) up to third order for dark matter in real space and compare it with N-body simulations. Here we find that the simulated iterative reconstruction does not converge to the nonlinear displacement field, and the discrepancy mainly appears in the shift term, i.e., the term correlated directly with the linear density field. On the contrary, our 3LPT model predicts that the iterative reconstruction should converge to the nonlinear displacement field. We discuss the sources of discrepancy, including numerical noise/artifacts on small scales, and present an ad hoc phenomenological model that improves the agreement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Advances and Challenges of SCAN and r 2 SCAN Density Functionals in Transition‐Metal Compounds

ABSTRACT Transition‐metal compounds (TMCs) with open‐shell d ‐electrons are characterized by a complex interplay of lattice, charge, orbital, and spin degrees of freedom, giving rise to various fascinating applications. Often exhibiting exotic properties, these compounds are commonly classified as correlated systems due to strong inter‐electronic interactions called Hubbard U . This inherent complexity presents significant challenges to Kohn‐Sham density functional theory (KS‐DFT), the most widely used electronic structure method in condensed matter physics and materials science. While KS‐DFT is, in principle, exact for the ground‐state total energy, its exchange‐correlation energy must be approximated in practice. The mean‐field nature of KS implementations, combined with the limitations of current exchange‐correlation density functional approximations, has led to the perception that DFT is inadequate for correlated systems, particularly TMCs. Consequently, a common workaround involves augmenting DFT with an on‐site Hubbard‐like U correction. In recent years, the strongly constrained and appropriately normed (SCAN) density functional, along with its refined variant r 2 SCAN, has achieved remarkable progress in accurately describing the structural, energetic, electronic, magnetic, and vibrational properties of TMCs, challenging the traditional perception of DFT's limitations. This review explores the design principles of SCAN and r 2 SCAN, highlights their key advancements in studying TMCs, explains the mechanisms driving these improvements, and addresses the remaining challenges in this evolving field.

Zhang, Yubo [Minjiang Collaborative Center for The↗