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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Neural-network quantum states for the nuclear many-body problem

A long-standing goal of nuclear theory is to explain how the structure and dynamics of atomic nuclei and neutron-star matter emerge from the underlying interactions among protons and neutrons. Achieving this goal requires solving the nuclear quantum many-body problem with high accuracy across a wide range of length scales and density regimes. In this review, we discuss how artificial neural network representations of the nuclear many-body wave function have significantly extended the capabilities of continuum quantum Monte Carlo methods. In particular, neural network quantum states enable calculations of larger systems than were previously accessible and provide a flexible framework for capturing phenomena that challenge conventional approaches, including the emergence of nuclear clusters and superfluid phases in dense matter. We highlight recent applications to finite nuclei, infinite nuclear and neutron matter, and dynamical processes relevant to lepton-nucleus and nucleus-nucleus scattering. We also discuss conceptual and methodological connections with condensed matter physics, emphasizing developments in neural network quantum states that bridge strongly correlated systems across disciplines. Together, these developments demonstrate how neural-network methods open new avenues toward unified and accurate descriptions of nuclear structure, matter, and reactions.

Lovato, Alessandro [Argonne; TIFPA-INFN, Trento; V↗
DOE OSTI2020

Crustal Structure of the Mesopotamian Plain, East of Iraq

The crustal structure of Iraq was investigated through analyzing teleseismic data from 12 new seismic stations. Three seismic stations are located within the Zagros Fold-Thrust Belt, and nine are within the Mesopotamian Plain. Joint inversion of P wave receiver function and Rayleigh wave dispersion data were employed to resolve S wave velocity structure models beneath each station. Combining these models with available Moho depths within and around the study area reveals that the Moho depth is smoothly increasing from the Arabian platform toward the Zagros Mountains. Further, an exceptional deeper root is observed near the eastern edge of the Mesopotamian Plain where sedimentary pile is the thickest. This root was interpreted as a structure inherited from the successive Mesozoic rifting of the NE Arabian platform enhanced by sedimentary loading and progressive subsidence. A low-velocity uppermost mantle was observed beneath the Arabian Foredeep attesting the existence of a low-strength lithospheric mantle beneath the region southwest from the Zagros deformation front. The weak rheology of the uppermost mantle may have allowed local sinking of the crust and deepening of the Moho boundary due to vertical loading and the Late Miocene lateral contraction.

58 GEOSCIENCES↗
DOE OSTI2022

Unified Wind-Wave Growth and Spectrum Functions for All Water Depths: Field Observations and Model Results

Abstract Wind-wave development is governed by the fetch- or duration-limited growth principle that is expressed as a pair of similarity functions relating the dimensionless elevation variance (wave energy) and spectral peak frequency to fetch or duration. Combining the pair of similarity functions, the fetch or duration variable can be removed to form a dimensionless function of elevation variance and spectral peak frequency, which is interpreted as the wave energy evolution with wave age. The relationship is initially developed for quasi-neural stability and quasi-steady wind forcing conditions. Further analyses show that the same fetch, duration, and wave-age similarity functions are applicable to unsteady wind forcing conditions, including rapidly accelerating and decelerating mountain gap wind episodes and tropical cyclone (TC) wind fields. Here it is shown that with the dimensionless frequency converted to dimensionless wavenumber using the surface wave dispersion relationship, the same similarity function is applicable in all water depths. Field data collected in shallow to deep waters and mild to TC wind conditions and synthetic data generated by spectrum model computations are assembled to illustrate the applicability. For the simulation work, the finite-depth wind-wave spectrum model and its shoaling function are formulated for variable spectral slopes. Given wind speed, wave age, and water depth, the measured and spectrum-computed significant wave heights and the associated growth parameters are in good agreement in forcing conditions from mild to TC winds and in all depths from deep ocean to shallow lake. Significance Statement This paper presents a growth function and spectrum model to describe wind-wave development in all water depths. Their applicability covers a wide range of wind forcing conditions including steady, accelerating, decelerating, and tropical cyclone events. Support for the unified spectrum model and growth function is presented with field observations and numerical computations.

Hwang, Paul A.↗
DOE OSTI2020

Real-Time Time-Dependent Electronic Structure Theory

Real-time electronic structure methods provide an unprecedented view of electron dynamics and ultrafast spectroscopy on the atto- and femtosecond time scale with vast potential to yield new insights into the electronic behavior of molecules and materials. Here, we discuss the fundamental theory underlying various real-time electronic structure methods as well as advantages and disadvantages of each. We give an overview of the numerical techniques that are widely used for real-time propagation of the quantum electron dynamics with an emphasis on Gaussian basis set methods. We also showcase many of the chemical applications and scientific advances made by using real-time electronic structure calculations and provide an outlook of possible new directions.

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

Joint Inversion of Body Wave Arrival Times, Surface Wave Dispersion Data and Receiver Functions: Method and Application to South China

In this work, we have developed a new joint inversion method that incorporates body wave arrival times, surface wave dispersion and receiver functions to simultaneously update earthquake locations and constrain three-dimensional P-wave (Vp) and S-wave velocity (Vs) models. Due to complementary sensitivities of the three types of data, the proposed joint inversion algorithm can reduce the intrinsic non-uniqueness of inversions using fewer types of data and better determine smooth velocity variations and velocity discontinuities. Synthetic tests demonstrate the advantages of this new joint inversion algorithm in resolving velocity structures, especially in constraining velocity gradients across the Moho interface. We have applied the proposed joint inversion algorithm to image the lithosphere velocity structure of south China. The inverted Vp and Vs models fit body wave arrival times, surface wave dispersion and receiver functions well. We further analyzed the distribution of Vs gradients across the Moho interface in detail, which helps us better understand tectonics in south China.

58 GEOSCIENCES↗
DOE OSTI2021

Heating and acceleration of ions with Kappa distribution functions by low‐frequency Alfvén wave

Abstract Heating and acceleration of ions with Kappa distribution functions (with parameter ) in low‐beta plasmas, by a low‐frequency Alfvén wave, is investigated using test‐particle simulations, yielding interesting new results. As long as the Alfvén wave amplitude is sufficiently large, the computed net heating energy of ions becomes independent of the wave frequency and amplitude, always approaching the same value of . The eventual energy of ions is dictated only by the initial ion energy and the ratio of the magnetic field energy density to the plasma density. The heating effect of the Kappa ions increases with . During the heating process, the ions are picked up by the Alfvén wave and pitch angle scattered, forming a quasi‐isotropic spherical shell velocity distribution. The Kappa ions are accelerated in the parallel direction, reaching a bulk flow speed roughly equal to the local Alfvén speed. Higher ‐value in the initial Kappa distribution leads to faster saturation. The above results may explain certain features of the ion heating and acceleration in the solar wind and corona.

Li, Kehua↗
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 OSTI2020

The Ground State Electronic Energy of Benzene

We report here on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground-state energy of the benzene molecule in a standard correlation-consistent basis set of double-ζ quality. As a broad international endeavor, our suite of wave function-based correlation methods collectively represents a diverse view of the high-accuracy repertoire offered by modern electronic structure theory. In our assessment, the evaluated high-level methods are all found to qualitatively agree on a final correlation energy, with most methods yielding an estimate of the FCI value around -863 mE H . However, we find the root-mean-square deviation of the energies from the studied methods to be considerable (1.3 mE H ), which in light of the acclaimed performance of each of the methods for smaller molecular systems clearly displays the challenges faced in extending reliable, near-exact correlation methods to larger systems. While the discrepancies exposed by our study thus emphasize the fact that the current state-of-the-art approaches leave room for improvement, we still expect the present assessment to provide a valuable community resource for benchmark and calibration purposes going forward.

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

Construction of wave dark matter halos: Numerical algorithm and analytical constraints

Here we present a wave generalization of the classic Schwarzschild method for constructing self-consistent halos—such a halo consists of a suitable superposition of waves instead of particle orbits, chosen to yield a desired mean density profile. As an illustration, the method is applied to spherically symmetric halos. We derive an analytic relation between the particle distribution function and the wave superposition amplitudes and show how it simplifies in the high-energy (WKB) limit. We verify the stability of such constructed halos by numerically evolving the Schrödinger-Poisson system. The algorithm provides an efficient and accurate way to simulate the time-dependent halo substructures from wave interference. We use this method to construct halos with a variety of density profiles, all of which have a core from the ground-state wave function, though the core-halo relation need not be the standard one.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Explicit dispersion relations for warm fluid waves in a uniform plasma (invited)

Classical dispersion relations for waves in a fluid plasma are expressed as implicit functions of wave frequency and wave- number. The implicit dispersion relation must in general be solved numerically. This work introduces an astute method for obtaining an explicit dispersion relation for waves in a fluid plasma. The explicit expression has an advantage of providing eigenmodes without numerical computations and giving a dispersion relation more detailed than the implicit expression. As in the case of cold waves, the wavenumber for an arbitrary frequency can be directly obtained from the explicit formula. The explicit formula also enables an accurate evaluation of finite-temperature effects on a dispersion relation even near the cyclotron resonance, where a numerical analysis of the implicit relation is impractical. As a result, the analytic formula can be used to investigate temperature effects on electromagnetic waves.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Diffusion Quantum Monte Carlo Benchmarking of Magnetic Moments in MnBi 2 Te 4

The intrinsically antiferromagnetic topological insulator, MnBi 2 Te 4 (MBT), has garnered significant attention recently due to its potential to host numerous exotic topological quantum states. Unfortunately, their consistent realization has been hindered by intrinsic antisite defects among the Mn and Bi sublattices. In this work, we establish Mn magnetization of pristine MBT through high level diffusion Monte Carlo calculations, which can serve as a precise starting point for various models to estimate antisite defect concentrations in actual MBT samples. The benchmark quality of DMC calculations is further identified from out model estimating antisite defect concentrations, which combines the benchmarked Mn magnetization with data from magnetic susceptibility and intermediate field magnetization measurements. This reproduces well Bi Mn and Mn Bi concentrations measured in the experiments. Here, we anticipate these theoretically based magnetic purity measures may be used as minimization targets in cycles of refinement to synthesize MBT with low antisite defect concentrations and more reproducible topological properties.

Defects↗
DOE OSTI2022

Whistler waves generated by nongyrotropic and gyrotropic electron beams during asymmetric guide field reconnection

Using a two-dimensional particle-in-cell simulation of asymmetric reconnection with a guide field whose strength is 0.3 times the reconnecting magnetic field, we study electron distribution functions and wave intensities in the diffusion region, focusing on the electron diffusion region (EDR). Wave activities with frequencies below the electron cyclotron frequency are observed, and these are whistler waves propagating almost anti-parallel to the magnetic field. The waves are concentrated near the magnetospheric separatrix away from the X line, but the wave activity also spreads through the EDR near the X line. The reconnection outflows are asymmetric in the outflow direction in the magnetospheric side, and the wave intensity is stronger in the side of the faster electron outflow. We study the whistler waves using the fast Fourier transform, analyses of electron velocity distribution functions, and the dispersion solver calculation. Along the magnetospheric separatrix in the stronger outflow side, highly anisotropic electron beams exist with super-Alfvénic drift speeds. The dispersion analysis shows that there are two modes: a temperature anisotropy mode and a beam mode. Outside the EDR, the whistler wave intensity is highest near the separatrix, but the wave intensity decreases if we move away from the separatrix toward the magnetic neutral line because of the increase in the electron population near zero parallel velocity. In the EDR, in the velocity plane perpendicular to the magnetic field, ring/crescent electron distribution functions are observed. Near the X-line, the wave power is enhanced where nongyrotropic electrons contribute to increase the perpendicular temperature anisotropy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Stochastic and mixed density functional theory within the projector augmented wave formalism for simulation of warm dense matter

Stochastic density functional theory (DFT) and mixed stochastic-deterministic DFT are burgeoning approaches for the calculation of the equation of state and transport properties in materials under extreme conditions. In the intermediate warm dense matter regime, a state between correlated condensed matter and kinetic plasma, electrons can range from being highly localized around nuclei to delocalized over the whole simulation cell. The plane-wave basis pseudopotential approach is thus the typical tool of choice for modeling such systems at the DFT level. Unfortunately, stochastic DFT methods scale as the square of the maximum plane-wave energy in this basis. To reduce the effect of this scaling and improve the overall description of the electrons within the pseudopotential approximation, we present stochastic and mixed DFT approaches developed and implemented within the projector augmented wave formalism. In conclusion, we compare results between the different DFT approaches for both single-point and molecular dynamics trajectories and present calculations of self-diffusion coefficients of solid density carbon from 1 to 50 eV.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

An evaluation for geometries, formation enthalpies, and dissociation energies of diatomic and triatomic (C, H, N, O), NO 3 , and HNO 3 molecules from the PAW DFT method with PBE and optB88-vdW functionals

The structural geometries, formation enthalpies, and dissociation energies of all diatomic and triatomic molecules consisting of the four basic elements C, H, N, and/or O are calculated using the projector augmented wave density functional theory (DFT) method with the Perdew–Burke–Ernzerhof and optB88-vdW exchange-correlation functionals. The calculations are also extended to two larger molecules NO 3 and HNO 3 , which consist of four and five atoms, respectively. In total, 82 molecules or isomers are considered in the calculations. The geometric parameters including 42 bond lengths and 15 bond angles of these molecules calculated using the planewave DFT method are highly satisfactory, relative to the available experimental data. The error analysis is also performed for 49 formation enthalpies and 138 dissociation energies (including 51 atomization energies as well as the corresponding bond dissociation energies). The results are also compared with the previous data from various atomic-orbital-based methods for molecules and from similar or different planewave DFT methods for various solids and other molecules. This provides an informative and instructive evaluation especially for calculating the large-size material systems containing these small molecules as well as for developing the DFT methods further.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Wave-by-Wave Forecasting via Assimilation of Marine Radar Data

Abstract This work describes a phase-resolving wave-forecasting algorithm that is based on the assimilation of marine radar image time series. The algorithm is tested against synthetic data and field observations. The algorithm couples X-band marine radar observations with a phase-resolving wave model that uses the linear mild slope equations for reconstruction of water surface elevations over a large domain of O (km) and a prescribed time window of O (min). The reconstruction also enables wave-by-wave forecasting through forward propagation in space and time. Marine radar image time series provide the input wave observations through a previously given relationship between backscatter intensity and the radial component of the sea surface slope. The algorithm assimilates the wave slope information into the model via a best-fit wave source function at the boundary that minimizes the slope reconstruction error over an annular region at the outer ranges of the radar images. The wave model is then able to propagate the waves across a polar domain to a location of interest at nearer ranges. The constraints on the method for achieving real-time forecasting are identified, and the algorithm is verified against synthetic data and tested using field observations.

Engineering↗
DOE OSTI2023

Importance of Dispersion in the Molecular Geometries of Mn(III) Spin-Crossover Complexes

The computational investigation of the molecular geometries of a pair of manganese(III) spin-crossover complexes is reported. For the geometry of the quintet high-spin state, density functionals significantly overestimate Mn–Namine bond distances, although the geometry for the triplet intermediate-spin state is well described. Here, comparisons with several wave function-based methods demonstrate that this error is due to the limited ability of commonly used density functionals to recover dispersion beyond a certain extent. Among the methods employed for geometry optimization, restricted open-shell Møller–Plesset perturbation theory (MP2) appropriately describes the high-spin geometry but results in a slightly shorter Mn–O distance in both spin states. On the other hand, extended multistate complete active space second-order perturbation theory (XMS-CASPT2) provides a good description of the geometry for the intermediate-spin state but also sufficiently recovers dispersion, performing well for the high-spin state. Despite the fact that the electronic structure of both spin states is dominated by one-electron configuration, XMS-CASPT2 offers a balanced approach, leading to molecular geometries with much better agreement with experiment than MP2 and DFT. A scan along the Mn–N amine bond demonstrates that for these complexes coupled cluster methods (i.e., DLPNO-CCSD(T)) also yield bond distances in agreement with experiment while multiconfiguration pair density functional theory (MC-PDFT) is unable to recover dispersion well enough, analogous to single-reference DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗