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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Optimizing stochastic algorithms for hadron correlation function computations in lattice QCD using a localized distillation basis

Distillation is a quark-smearing method for the construction of a broad class of hadron operators useful in lattice QCD computations and defined via a projection operator into a vector space of smooth gauge-covariant fields. A new orthonormal basis for this space is constructed which builds in locality. This basis is useful for the construction of stochastic methods to estimate the correlation functions computed in Monte Carlo calculations relevant for hadronic physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

The clustering of the SDSS-IV extended Baryon Oscillation Spectroscopic Survey DR14 quasar sample: measurement of the growth rate of structure from the anisotropic correlation function between redshift 0.8 and 2.2

We present the clustering measurements of quasars in configuration space based on the Data Release 14 (DR14) of the Sloan Digital Sky Survey IV extended Baryon Oscillation Spectroscopic Survey (eBOSS). This data set includes 148 659 quasars spread over the redshift range 0.8 ≤ z ≤ 2.2 and spanning 2112.9 deg 2 . We use the Convolution Lagrangian Perturbation Theory approach with a Gaussian Streaming model for the redshift space distortions of the correlation function and demonstrate its applicability for dark matter haloes hosting eBOSS quasar tracers. At the effective redshift z eff = 1.52, we measure the linear growth rate of structure fσ 8 (zeff) = 0.426 ± 0.077, the expansion rate H(z eff ) = 159$+12\atop{-13}$(r$fid\atop{s}$ /r s ) kms -1 Mpc -1 , and the angular diameter distance DA(z eff ) = 1850$+90\atop{-115}$ (r s /r$fid\atop{s}$) Mpc, where r s is the sound horizon at the end of the baryon drag epoch and rfid s is its value in the fiducial cosmology. The quoted uncertainties include both systematic and statistical contributions. The results on the evolution of distances are consistent with the predictions of flat Λ-cold dark matter cosmology with Planck parameters, and the measurement of fσ 8 extends the validity of General Relativity to higher redshifts (z > 1). This paper is released with companion papers using the same sample. The results on the cosmological parameters of the studies are found to be in very good agreement, providing clear evidence of the complementarity and of the robustness of the first full-shape clustering measurements with the eBOSS DR14 quasar sample.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Density-functional theory for systems with noncollinear spin: Orbital-dependent exchange-correlation functionals and their application to the Hubbard dimer

Here, a class of orbital-dependent exchange-correlation potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential formalism for the exact exchange potential—generalized to the noncollinear case—correlation effects are added via a self-consistent procedure inspired by the Singwi-Tosi-Land-Sjölander method. The orbital-dependent exchange-correlation potentials are applied to the Hubbard dimer in uniform and noncollinear magnetic fields and compared to exact diagonalization and to the Bethe-ansatz local spin-density approximation. The Singwi-Tosi-Land-Sjölander method gives the overall best performance for total energies, densities, and magnetizations, particularly in the weakly to moderately correlated regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Constraining IGM enrichment and metallicity with the C iv forest correlation function

ABSTRACT The distribution and abundance of metals in the diffuse intergalactic medium (IGM) have implications for galaxy formation and evolution models, and has been argued to be sensitive to the Universe’s reionization history. However, reduced sensitivity in the near-IR implies that probing IGM metals at z > 4 is currently out of reach with the traditional method of detecting individual absorbers. We present a new technique based on clustering analysis that enables the detection of these weak IGM absorbers. We investigate the two-point correlation function (2PCF) of the ${\rm C\, {\small IV}}$ forest as a probe of IGM metallicity and enrichment topology by simulating the z = 4.5 IGM with models of inhomogeneous metal distributions. The 2PCF of the ${\rm C\, {\small IV}}$ forest demonstrates a clear peak at a characteristic separation corresponding to the doublet separation of the ${\rm C\, {\small IV}}$ line.The peak amplitude scales quadratically with metallicity, while enrichment topology affects both the shape and amplitude of the 2PCF. For models consistent with the distribution of metals at z ∼ 3, we find that we can constrain [C/H] to within 0.2 dex, log$\, M_{\rm {min}}$ to within 0.4 dex, and R to within 15 per cent. We show that CGM absorbers can be reliably identified and masked, thus recovering the underlying IGM signal. The auto-correlation of the metal-line forest presents a compelling avenue to constrain the IGM metallicity and enrichment topology with high precision at z > 4, thereby pushing such measurements into the Epoch of Reionization.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2022

Galaxy Correlation Function and Local Density from Photometric Redshifts Using the Stochastic Order Redshift Technique (SORT)

The stochastic order redshift technique (SORT) is a simple, efficient, and robust method to improve cosmological redshift measurements. The method relies upon having a small (∼10 per cent) reference sample of high-quality redshifts. Within pencil- beam-like sub-volumes surrounding each galaxy, we use the precise dN/dz distribution of the reference sample to recover new redshifts and assign them one-to-one to galaxies such that the original rank order of redshifts is preserved. Preserving the rank order is motivated by the fact that random variables drawn from Gaussian probability density functions with different means but equal standard deviations satisfy stochastic ordering. This process is repeated for sub-volumes surrounding each galaxy in the survey. This results in every galaxy being assigned multiple ‘recovered’ redshifts from which a new redshift estimate is determined. An earlier paper applied SORT to a mock Sloan Digital Sky Survey at z 0.2 and accurately recovered the two-point correlation function (2PCF) on scales > 4 h−1Mpc. In this paper, we test the performance of SORT in surveys spanning the redshift range 0.75 < z < 2.25. We used two mock surveys extracted from the Small MultiDark–Planck and Bolshoi–Planck N-body simulations with dark matter haloes that were populated by the Santa Cruz semi-analytic model. We find that SORT overall improves redshift estimates, accurately recovers the redshift-space 2PCF ξ (s) on scales > 2.5 h−1Mpc, and provides improved local density estimates in regions of average or higher density, which may allow for improved understanding of how galaxy properties relate to their environments.

James Kakos↗
DOE OSTI2024

Inclusive reactions from finite Minkowski spacetime correlation functions

The need to determine scattering amplitudes of few-hadron systems for arbitrary kinematics expands a broad set of subfields of modern-day nuclear and hadronic physics. In this work, we expand upon previous explorations on the use of real-time methods, like quantum computing or tensor networks, to determine few-body scattering amplitudes. Such calculations must be performed in a finite Minkowski spacetime, where scattering amplitudes are not well defined. Our previous work presented a conjecture of a systematically improvable estimator for scattering amplitudes constructed from finite-volume correlation functions. Here we provide further evidence that the prescription works for larger kinematic regions than previously explored as well as a broader class of scattering amplitudes. Finally, we devise a new method for estimating the order of magnitude of the error associated with finite time separations needed for such calculations. In units of the lightest mass of the theory, we find that to constrain amplitudes using real-time methods within O ( 10 % ) , the spacetime volumes must satisfy m L ∼ O ( 10 – 10 2 ) ) and m T ∼ O ( 10 2 – 10 4 ) . Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Tracking Seismic Velocity Perturbations at Ridgecrest Using Ballistic Correlation Functions

Abstract We present results based on data of a dense nodal array composed of 147 stations, deployed in 2022 near the epicenter of the 2019 Mw 7.1 Ridgecrest earthquake to investigate characteristics of the seismic wavefields. Through array analyses, we identified two primary components. First, we observed far-field P waves dominating the 0.5–1.2 Hz frequency range, which are likely primarily generated by wind-driven oceanic swell activity. Second, we detected near-field body waves resulting from anthropogenic activities in the frequency range 2–8 Hz. We examined noise correlation functions derived from data of the dense deployment and regional stations to explore fault-zone seismic velocity changes using ballistic arrivals, with a focus on velocity perturbation shortly before and after the Ridgecrest earthquake sequence. Our findings exhibit distinct behavior compared to results obtained through standard coda-wave interferometry. Particularly, we observed a decrease in P-wave travel time on certain station pairs prior to the 2019 earthquake sequence. Supported by detailed investigation of the local seismic wavefields, we interpret the decreasing P-wave travel time as likely caused by a velocity increase away from the fault, possibly related to fluid migration. However, additional information is necessary to verify this hypothesis.

Geochemistry & Geophysics↗
DOE OSTI2021

Evidence for galaxy assembly bias in BOSS CMASS redshift-space galaxy correlation function

ABSTRACT Building accurate and flexible galaxy–halo connection models is crucial in modelling galaxy clustering on non-linear scales. Recent studies have found that halo concentration by itself cannot capture the full galaxy assembly bias effect and that the local environment of the halo can be an excellent indicator of galaxy assembly bias. In this paper, we propose an extended halo occupation distribution (HOD) model that includes both a concentration-based assembly bias term and an environment-based assembly bias term. We use this model to achieve a good fit (χ2/degrees of freedom = 1.35) on the 2D redshift-space two-point correlation function (2PCF) of the Baryon Oscillation Spectroscopic Survey (BOSS) CMASS galaxy sample. We find that the inclusion of both assembly bias terms is strongly favoured by the data and the standard five-parameter HOD model is strongly rejected. More interestingly, the redshift-space 2PCF drives the assembly bias parameters in a way that preferentially assigns galaxies to lower mass haloes. This results in galaxy–galaxy lensing predictions that are within 1σ agreement with the observation, alleviating the perceived tension between galaxy clustering and lensing. We also showcase a consistent 3σ–5σ preference for a positive environment-based assembly bias that persists over variations in the fit. We speculate that the environmental dependence might be driven by underlying processes such as mergers and feedback, but might also be indicative of a larger halo boundaries such as the splashback radius. Regardless, this work highlights the importance of building flexible galaxy–halo connection models and demonstrates the extra constraining power of the redshift-space 2PCF.

79 ASTRONOMY AND ASTROPHYSICS↗
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 OSTI2024

Correlation function distributions for O ( N ) lattice field theories in the disordered phase

Numerical computations in strongly interacting quantum field theories are often performed using Monte Carlo sampling methods. A key task in these calculations is to estimate the value of a given physical quantity from the distribution of stochastic samples that are generated using the Monte Carlo method. Typically, the sample mean and sample variance are used to define the expectation values and uncertainties of computed quantities. However, the Monte Carlo sample distribution contains more information than these basic properties, and it is useful to investigate it more generally. In this work, the exact form of the probability distributions of two-point correlation functions at zero momentum in O ( N ) lattice field theories in the disordered phase and in infinite volume are determined. These distributions allow for a robust investigation of the efficacy of the Monte Carlo sampling procedure and are shown also to allow for improved estimators of the target physical quantity to be constructed. The theoretical expectations are shown to agree with numerical calculations in the O ( 2 ) model. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2025

How the choice of exchange–correlation functional affects DFT-based simulations of the hydrated electron

Hydrated electrons are anionic species that are formed when an excess electron is introduced into liquid water. Building an understanding of how hydrated electrons behave in solution has been a long-standing effort of simulation methods, of which density functional theory (DFT) has come to the fore in recent years. The ability of DFT to model the reactive chemistry of hydrated electrons is an attractive advantage over semi-classical methodologies; however, relatively few density functional approximations (DFAs) have been used for the hydrated electron simulations presented in the literature. Here, we simulate hydrated electron systems using a series of exchange–correlation (XC) functionals spanning Jacob’s ladder. We calculate a variety of experimental and other observables of the hydrated electron and compare the XC functional dependence for each quantity. We find that the formation of a stable localized hydrated electron is not necessarily limited to hybrid XC functionals and that some hybrid functionals produce delocalized hydrated electrons or electrons that react with the surrounding water at an unphysically fast rate. Here, we further characterize how different DFAs impact the solvent structure and predicted spectroscopy of the hydrated electron, considering several methods for calculating the hydrated electron’s absorption spectrum for the best comparison between structures generated using different density functionals. None of the dozen or so DFAs that we investigated are able to correctly predict the hydrated electron’s spectroscopy, vertical detachment energy, or molar solvation volume.

Ab-initio molecular dynamics↗
DOE OSTI2018

The clustering of galaxies in the completed SDSS-III Baryon Oscillation Spectroscopic Survey: theoretical systematics and Baryon Acoustic Oscillations in the galaxy correlation function

We investigate the potential sources of theoretical systematics in the anisotropic Baryon Acoustic Oscillation (BAO) distance scale measurements from the clustering of galaxies in configuration space using the final Data Release (DR12) of the Baryon Oscillation Spectroscopic Survey (BOSS). We perform a detailed study of the impact on BAO measurements from choices in the methodology such as fiducial cosmology, clustering estimators, random catalogues, fitting templates, and covariance matrices. The theoretical systematic uncertainties in BAO parameters are found to be 0.002 in the isotropic dilation α and 0.003 in the quadrupolar dilation ε. The leading source of systematic uncertainty is related to the reconstruction techniques. Theoretical uncertainties are sub-dominant compared with the statistical uncertainties for BOSS survey, accounting 0.2σ stat for α and 0.25σ stat for ε (σ α , stat ~ 0.010 and σ ε , stat ~ 0.012, respectively). We also present BAO-only distance scale constraints from the anisotropic analysis of the correlation function. Our constraints on the angular diameter distance D A (z) and the Hubble parameter H(z), including both statistical and theoretical systematic uncertainties, are 1.5 percent and 2.8 percent at z eff = 0.38, 1.4 percent and 2.4 percent at z eff = 0.51, and 1.7 percent and 2.6 percent at z eff = 0.61. This paper is part of a set that analyses the final galaxy clustering data set from BOSS. The measurements and likelihoods presented here are cross-checked with other BAO analysis in Alam et al. The systematic error budget concerning the methodology on post-reconstruction BAO analysis presented here is used in Alam et al. to produce the final cosmological constraints from BOSS.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Two-neutrino double-𝛽 decay in pionless effective field theory from a Euclidean finite-volume correlation function

Two-neutrino double-β decay of certain nuclear isotopes is one of the rarest Standard Model processes observed in nature. Its neutrinoless counterpart is an exotic lepton-number nonconserving process that is widely searched to determine if the neutrinos are Majorana fermions. In order to connect the rate of these processes to the Standard Model and beyond the Standard Model interactions, it is essential that the corresponding nuclear matrix elements are constrained reliably from theory. Lattice quantum chromodynamics (LQCD) and low-energy effective field theories (EFTs) are expected to play an essential role in constraining the matrix element of the two-nucleon subprocess, which could in turn provide the input into ab initio nuclear-structure calculations in larger isotopes. Focusing on the two-neutrino process $nn\rightarrow pp(ee\bar{v}_{e}\bar{v}_e)$, the amplitude is constructed in this work in pionless EFT at next-to-leading order, demonstrating the emergence of a renormalization-scale independent amplitude and the absence of any new low-energy constant at this order beyond those present in the single-weak process. Most importantly, it is shown how a LQCD four-point correlation function in Euclidean and finite-volume spacetime can be used to constrain the Minkowski infinite-volume amplitude in the EFT. The same formalism is provided for the related single-weak process, which is an input to the double-β decay formalism. The LQCD-EFT matching procedure outlined for the double-weak amplitude paves the road toward constraining the two-nucleon matrix element entering the neutrinoless double-β decay amplitude with a light Majorana neutrino.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

A comprehensive first-principles study of the effects of the exchange-correlation functional and magnetism on defect and diffusion properties of the CoCrNi medium-entropy alloy

The present work is a novel, systematic study of the effect of density functional theory input parameters on the vacancy formation energy (VFE), migration barrier for diffusion, and electronic structure for each element in the CoCrNi medium-entropy alloy (MEA). In particular, the novelties include: (1) calculating the aforementioned properties of Co, Cr, or Ni, in the CoCrNi MEA using magnetic and non-magnetic states, and two versions of the generalized gradient approximation: Perdew, Burke, and Ernzerhof (PBE) and the PBE version for solids (PBEsol), and (2) a detailed comparison of 0 K activation energy to experimental creep activation energies. First-principles calculations at 0 K are performed using the Vienna ab-initio simulation package. Special quasirandom structures (SQS) and Widom-type substitution are employed. For each element, Co, Cr, or Ni, non-magnetic calculations result in a higher VFE and larger range of calculated values for the configurations studied. The averaged migration barrier is the highest for Co in the CoCrNi for three of four sets of calculation parameters in the configurations studied. Finally, the results indicate that the average 0 K activation energy for diffusion makes up 70–80% of the experimental creep activation energy, depending on the exchange-correlation functional employed.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Triplet Tuning: A Novel Family of Non-Empirical Exchange–Correlation Functionals

In the framework of density functional theory (DFT), the lowest triplet excited state (T1) can be evaluated using multiple formulations, the most straightforward of which are unrestricted density functional theory (UDFT) and time-dependent density functional theory (TDDFT). Assuming the exact exchange-correlation (XC) functional is applied, UDFT and TDDFT provide identical energies for T1 ( ET), which is also a constraint that we require our XC functionals to obey. However, this condition is not satisfied by most of the popular XC functionals, leading to inaccurate predictions of low-lying, spectroscopically and photochemically important excited states, such as T1 and the lowest singlet excited state (S1). Inspired by the optimal tuning strategy for frontier orbital energies [T. Stein, L. Kronik, and R. Baer, J. Am. Chem. Soc. 2009, 131, 2818], we proposed a novel and nonempirical prescription of constructing an XC functional in which the agreement between UDFT and TDDFT in ET is strictly enforced. Referred to as "triplet tuning", our procedure allows us to formulate the XC functional on a case-by-case basis, using the molecular structure as the exclusive input, without fitting to any experimental data. The first triplet tuned XC functional, TT-ωPBEh, is formulated as a long-range-corrected (LRC) hybrid of Perdew-Burke-Ernzerhof (PBE) and Hartree-Fock (HF) functionals [M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 2009, 130, 054112] and tested on four sets of large organic molecules. Compared to existing functionals, TT-ωPBEh manages to provide more accurate predictions for key spectroscopic and photochemical observables, including but not limited to ET, the optical band gap ( ES), the singlet-triplet gap (Δ EST), and the vertical ionization potential ( I⊥), as it adjusts the effective electron-hole interactions to arrive at the correct excitation energies. This promising triplet tuning scheme can be applied to a broad range of systems that were notorious in DFT for being extremely challenging.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

System-dependent exchange–correlation functional with exact asymptotic potential and ε{sub HOMO} ≈ − I

Density scaling considerations are used to derive an exchange–correlation explicit density functional that is appropriate for the electron deficient side of the integer and which recovers the exact r → ∞ asymptotic behaviour of the exchange–correlation potential. The functional has an unconventional mathematical form with parameters that are system-dependent; the parameters for an N-electron system are determined in advance from generalised gradient approximation (GGA) calculations on the N- and (N − 1)-electron systems. Compared to GGA results, the functional yields similar exchange–correlation energies, but HOMO energies that are an order of magnitude closer to the negative of the vertical ionisation potential; for anions, the HOMO energies are negative, as required. Rydberg excitation energies are also notably improved and the exchange–correlation potential is visibly lowered towards the near-exact potential. Further development is required to improve valence excitations, static isotropic polarisabilities, and the shape of the potential in non-asymptotic regions. The functional is fundamentally different to conventional approximations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Noncollinear ground states of solids with a source-free exchange correlation functional

In this paper, we expand upon the source-free (SF) exchange correlation (XC) functional developed by Sangeeta Sharma and coworkers to plane-wave density functional theory (DFT) based on the projector augmented wave (PAW) method. This constraint is implemented by the current authors within the VASP source code, using a fast Poisson solver that capitalizes on the parallel three-dimensional fast Fourier transforms (FFTs) implemented in VASP. Using this modified XC functional, we explore the improved convergence behavior that results from applying this constraint to the GGA-PBE+U+J functional. In the process, we compare the noncollinear magnetic ground state computed by each functional and their SF counterpart for a select number of magnetic materials in order to provide a metric for comparing with experimentally determined magnetic orderings. We observe significantly improved agreement with experimentally measured magnetic ground-state structures after applying the source-free constraint. Furthermore, we explore the importance of considering probability current densities in spin-polarized systems, even under no applied field. We analyze the XC torque as well, in order to provide theoretical and computational analyses of the net XC magnetic torque induced by the source-free constraint. Along these lines, we highlight the importance of properly considering the real-space integral of the source-free local magnetic XC field. Our analyses on probability currents, net torque, and constant terms draw additional links to the rich body of previous research on spin-current density functional theory (SCDFT), and pave the way for future extensions and corrections to the SF corrected XC functional.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Data–driven and constrained optimization of semi–local exchange and nonlocal correlation functionals for materials and surface chemistry

Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Herein, we present an empirical approach to simultaneously optimize semi-local exchange and nonlocal correlation of a density functional approximation to improve these energetics. A combination of reference data for solid bulk, surface, and gas-phase chemistry and physical exchange-correlation model constraints leads to the VCML-rVV10 exchange-correlation functional. Owing to the variety of training data, the applicability of VCML-rVV10 extends beyond surface chemistry simulations. It provides optimized gas phase reaction energetics and an accurate description of bulk lattice constants and elastic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗