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DOE OSTI2019

The electron canonical battery effect in magnetic reconnection: Completion of the electron canonical vorticity framework

A widespread practice in studying magnetic reconnection is to examine the electron momentum equation. Here, we present an alternative, ab initio framework that examines the motion of the electron canonical vorticity, which is the curl of the electron canonical momentum. The competition between just two terms—the convective term and the electron canonical battery term—determines the dynamics of electron canonical vorticity and equivalently the electron physics down to first principles. To demonstrate the power of this approach, the growth, saturation, stability, and morphology of the electron diffusion region are explained within the electron canonical vorticity framework. The framework provides a clear distinction between reconnection models where the frozen-in property of the magnetic field is violated by electron inertia and by pressure tensor effects such as electron viscosity.

25 ENERGY STORAGE↗

DOE OSTI2021

Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method

We present a reduced scaling and exact reformulation of state specific complete active space second-order perturbation (CASPT2) analytical gradients in terms of the MP2 and Fock derivatives using the supporting subspace method. This work follows naturally from the supporting subspace formulation of the CASPT2 energy in terms of the MP2 energy using dressed orbitals and Fock builds. For a given active space configuration, the terms corresponding to the MP2-gradient can be evaluated with O(N5) operations, while the rest of the calculations can be computed with O(N3) operations using Fock builds, Fock gradients, and linear algebra. When tensor-hyper-contraction is applied simultaneously, the computational cost can be further reduced to O(N4) for a fixed active space size. The new formulation enables efficient implementation of CASPT2 analytical gradients by leveraging the existing graphical processing unit (GPU)-based MP2 and Fock routines. We present benchmark results that demonstrate the accuracy and performance of the new method. Example applications of the new method in ab initio molecular dynamics simulation and constrained geometry optimization are given.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

CFTs blueshift tensor fluctuations universally

The strong constraints of conformal symmetry cause any nearly-conformal sector to blueshift tensor fluctuations in cosmology. Hidden sectors with approximate conformal symmetry, which may be quite large, are a well-motivated extension of physics beyond the Standard Models of particle physics and cosmology. They can therefore lead to a detectable shift in the tensor tilt for next-generation CMB and gravitational wave experiments. Here, we compute the leading-order contribution to the in-in graviton two-point function from virtual loops in such sectors to demonstrate this universal effect. In units where a single conformally-coupled scalar is 1, limits from Stage-IV CMB experiments could bound the size of this extra sector to be smaller than ~10 15 , under a plausible calculational assumption backed by a simple power counting argument. This would be sufficient to rule out N-Naturalness as a complete resolution of the hierarchy problem.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Exact matrix product state representation and convergence of a fully correlated electronic wavefunction in the infinite-basis limit

Here In this paper we present the exact representation of a fully correlated electronic wavefunction as the single-particle basis approaches completeness. It consists of a half-infinite chain of matrices of exponentially increasing size. The complete basis limit is illustrated numerically using the density-matrix renormalization-group method by computing the core-valence entanglement in the C 2 ground state in increasing subsets of cc-pVTZ and pVQZ bases until convergence is reached.

36 MATERIALS SCIENCE↗

DOE OSTI2019

TTT in CFT: Trace identities and the conformal anomaly effective action

Stress-energy correlation functions in a general Conformal Field Theory (CFT) in four dimensions are described in a fully covariant approach, as metric variations of the quantum effective action in an arbitrary curved space background field. All Conservation, Trace and Conformal Ward Identities (CWIs), including contact terms, are completely fixed in this covariant approach. The Trace and CWIs are anomalous. Their anomalous contributions may be computed unambiguously by metric variation of the exact 1PI quantum effective action determined by the conformal anomaly of $\langle$T μν $\rangle$ in d = 4 curved space. This action implies the existence of massless propagator poles in three and higher point correlators of T μν The metric variations of the anomaly effective action in its local form in terms of a scalar conformalon field are carried out explicitly for the case of the correlator of three CFT stress-energy tensors, and the result is shown to coincide with the algebraic reconstruction of $\langle$TTT$\rangle$ from its transverse, tracefree parts, determined independently by the solution of the CWIs in d dimensional flat space in the momentum representation. Lastly, this demonstrates that the specific analytic structure and massless poles predicted by the general curved space anomaly effective action are in fact a necessary feature of the exact solution of the anomalous CWIs in any d= 4 CFT.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Frequency-Selectable Laser Source (FLS) for Cosmic Microwave Background Experiments

Cosmic Microwave Background (CMB) experiments measure remnant radiation from the early universe and use that data to determine fundamental properties of the universe. We can constrain key parameters, such as \textit{r}, the cosmic tensor-to-scalar ratio, and $N_\text{eff}$, the effective number of relativistic species, by analyzing the CMB power spectra. Improving our measurements of the CMB requires improving our instrument systematics, one of the most important of which is detector bandpass. Current experiments use a Fourier Transform Spectrometer (FTS) to measure bandpass. However, the FTS is systematics limited, and cannot achieve the accuracy needed to make improved CMB measurements. For this reason, we are developing a new instrument, the Frequency-Selectable Laser Source (FLS) to decrease the uncertainty in bandpass by an order of magnitude. In this paper, we describe work completed to support the version 2 upgrade to the FLS. Using ray-tracing software, we modeled the FLS optics to set physical tolerances for the new design. We also discuss the laser calibration, and future work to be completed in further development of the FLS upgrade.

Rosen-Turits, Gabriel M.↗

DOE OSTI2025

Frequency-Selectable Laser Source for Cosmic Microwave Background Experiments

Rosen-Turits, Gabriel M. [Fermilab]↗

DOE OSTI2018

Neutral Particle Motion around a Schwarzschild Black Hole in Modified Gravity

We investigate circular motion of neutral test particles on equatorial plane near a black hole in scalar-tensor-vector gravity. We consider three cases (i) α < G/G{sub N} (ii) α = G/G{sub N} and (iii) α > G/G{sub N} to find the regions where motion can exist. The corresponding effective potential, energy, angular momentum and center of mass energy are evaluated. Further, we define four different cases for α > G/G{sub N} and identify stable and unstable regions of circular orbits. It is found that circular orbits having zero angular momentum exist at r = αGNM due to repulsive gravity effects. We conclude that the structure of stable regions for α < G/G{sub N} as well as α = G/G{sub N} case is completely different from that of α > G/G{sub N}.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Stability of hairy black holes in shift-symmetric scalar-tensor theories via the effective field theory approach

Shift-symmetric Horndeski theories admit an interesting class of Schwarzschild-de Sitter black hole solutions exhibiting time-dependent scalar hair. The properties of these solutions may be studied via a bottom-up effective field theory (EFT) based on the background symmetries. This is in part possible by making use of a convenient coordinate choice — Lemaître-type coordinates — in which the profile of the Horndeski scalar field is linear in the relevant time coordinate. We construct this EFT, and use it to understand the stability of hairy black holes in shift-symmetric Horndeski theories, providing a set of constraints that the otherwise-free functions appearing in the Horndeski Lagrangian must satisfy in order to admit stable black hole solutions. The EFT is analyzed in the decoupling limit to understand potential sources of instability. Further, we also perform a complete analysis of the EFT with odd-parity linear perturbations around general spherically symmetric space-time.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Snake River Plain Geothermal Play Fairway Analysis Project MT Data

MT is measured in the field by using induction coils to measure the time-varying magnetic source for frequencies between 1000-0.001~Hz, and electric dipoles to measure the Earth's electrical response. Because the magnetic source field is polarized, orthogonal directions of the fields need to be measured to get a complete description of the fields. In all measurements collected for this project, induction coils and electric dipoles were aligned with geomagnetic north and east. MT data were collected at 22 stations with a ZEN 32-bit data logger developed by Zonge International, magnetic fields were measured with ANT-4 induction coils, and electric fields where measured with Ag-AgCl reference electrodes from Borin on 50~m dipoles. The data was collected on a repeating schedule of 10~min at 4096~samples/s and 7 hours and 50 minutes at 256 samples/s over a 20-24 hour period. To convert time series data into the frequency domain and get estimations of the impedance tensor, the processing code BIRRP was used (Chave & Thompson 2004). Simultaneous measurements were used as remote references to reduce noise and bias in the data. Chave, A. D., & Thomson, D. J. 2004. Bounded inuence magnetotelluric response function estimation. Geophys. J. Int., 157, 988-1006.

15 GEOTHERMAL ENERGY↗

DOE OSTI2021

Next-to-$\mathrm{MHV}$ Yang-Mills kinematic algebra

Kinematic numerators of Yang-Mills scattering amplitudes possess a rich Lie algebraic structure that suggest the existence of a hidden infinite-dimensional kinematic algebra. Explicitly realizing such a kinematic algebra is a longstanding open problem that only has had partial success for simple helicity sectors. In past work, we introduced a framework using tensor currents and fusion rules to generate BCJ numerators of a special subsector of NMHV amplitudes in Yang-Mills theory. Here we enlarge the scope and explicitly realize a kinematic algebra for all NMHV amplitudes. Master numerators are obtained directly from the algebraic rules and through commutators and kinematic Jacobi identities other numerators can be generated. Inspecting the output of the algebra, we conjecture a closed-form expression for the master BCJ numerator up to any multiplicity. We also introduce a new method, based on group algebra of the permutation group, to solve for the generalized gauge freedom of BCJ numerators. It uses the recently introduced binary BCJ relations to provide a complete set of NMHV kinematic numerators that consist of pure gauge.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

X-ray characterization of the micromechanical response ahead of a propagating small fatigue crack in a Ni-based superalloy

The small fatigue crack (SFC) growth regime in polycrystalline alloys is complex due to the heterogeneity in the local micromechanical fields, which result in high variability in crack propagation directions and growth rates. Here in this study, we employ a suite of techniques, based on high-energy synchrotron-based X-ray experiments that allow us to track a nucleated crack, propagating through the bulk of a Ni-based superalloy specimen during cyclic loading. Absorption contrast tomography is used to resolve the intricate 3D crack morphology and spatial position of the crack front. Initial near-field high-energy X-ray diffraction microscopy (HEDM) is used for high-resolution characterization of the grain structure, elucidating grain orientations, shapes, and boundaries. Cyclic loading is periodically interrupted to conduct far-field HEDM to determine the centroid position, average orientation, and average lattice strain tensor for each grain within the volume of interest. Reciprocal space analysis is used to further examine the deformation state of grains that plasticize in the vicinity of the crack. Analysis of the local micromechanical state in the grains ahead of the crack front is used to rationalize the advancing small crack path and growth rate. Specifically, the most active slip system in a grain, determined by the maximum resolved shear stress, aligns with the crack growth direction; and the degree of microplasticity ahead of the crack tip helps to identify directions for potential occurrences of crack arrest or propagation. The findings suggest that both the slip system level stresses and microplasticity events within grains are necessary to get a complete description of the SFC progression. Further, this detailed dataset, produced by a suite of X-ray characterization techniques, can provide the necessary validation, at the appropriate length-scale, for SFC models.

36 MATERIALS SCIENCE↗

DOE OSTI2017

CMB anisotropies from patchy reionisation and diffuse Sunyaev-Zel'dovich effects

Anisotropies in the Cosmic Microwave Background (CMB) can be induced during the later stages of cosmic evolution, and in particular during and after the Epoch of Reionisation. Inhomogeneities in the ionised fraction, but also in the baryon density, in the velocity fields and in the gravitational potentials are expected to generate correlated CMB perturbations. We present a complete relativistic treatment of all these effects, up to second order in perturbation theory, that we solve using the numerical Boltzmann code (\SONG). The physical origin and relevance of all second order terms are carefully discussed. In addition to collisional and gravitational contributions, we identify the diffuse analogue of the blurring and kinetic Sunyaev-Zel'dovich (SZ) effects. Our approach naturally includes the correlations between the imprint from patchy reionisation and the diffuse SZ effects thereby allowing us to derive reliable estimates of the induced temperature and polarisation CMB angular power spectra. In particular, we show that the B -modes generated at intermediate length-scales (ℓ ≅ 100) have the same amplitude as the B -modes coming from primordial gravitational waves with a tensor-to-scalar ratio r =10{sup −4}.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Generalized quasiharmonic approximation via space group irreducible derivatives

The quasiharmonic approximation (QHA) is the simplest nontrivial approximation for interacting phonons under constant pressure, bringing the effects of anharmonicity into temperature-dependent observables. Nonetheless, the QHA is often implemented with additional approximations due to the complexity of computing phonons under arbitrary strains, and the generalized QHA, which employs constant stress boundary conditions, has not been completely developed. In this work we formulate the generalized QHA, providing a practical algorithm for computing the strain state and other observables as a function of temperature and true stress. We circumvent the complexity of computing phonons under arbitrary strains by employing irreducible second-order displacement derivatives of the Born-Oppenheimer potential and their strain dependence, which are efficiently and precisely computed using the lone irreducible derivative approach. We formulate two complementary strain parametrizations: a discretized strain grid interpolation and a Taylor series expansion in symmetrized strain. We illustrate our approach by evaluating the temperature and pressure dependence of select elastic constants and the thermal expansion in thoria (ThO 2 ) using density functional theory with three exchange-correlation functionals. The QHA results are compared to our measurements of the elastic constant tensor using time-domain Brillouin scattering and inelastic neutron scattering. Our irreducible derivative approach simplifies the implementation of the generalized QHA, which will facilitate reproducible, data-driven applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Reduced scaling extended multi-state CASPT2 (XMS-CASPT2) using supporting subspaces and tensor hyper-contraction

We present a reduced scaling formulation of the extended multi-state CASPT2 (XMS-CASPT2) method, which is based on our recently developed state-specific CASPT2 (SS-CASPT2) formulation using supporting subspaces and tensor hyper-contraction. By using these two techniques, the off-diagonal elements of the effective Hamiltonian can be computed with only O(N 3 ) operations and O(N 2 ) memory, where N is the number of basis functions. Furthermore, this limits the overall computational scaling to O(N 4 ) operations and O(N 2 ) memory. Thus, excited states can now be obtained at the same reduced (relative to previous algorithms) scaling we achieved for SS-CASPT2.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

The Clustering of Galaxies in the Completed SDSS-III Baryon Oscillation Spectroscopic Survey: Cosmic Flows and Cosmic Web from Luminous Red Galaxies

We present a Bayesian phase-space reconstruction of the cosmic large-scale matter density and velocity fields from the Sloan Digital Sky Survey-III Baryon Oscillations Spectroscopic Survey Data Release 12 CMASS galaxy clustering catalogue. We rely on a given Λ cold dark matter cosmology, a mesh resolution in the range of 6-10 h -1 Mpc, and a lognormal-Poisson model with a redshift-dependent non-linear bias. The bias parameters are derived from the data and a general renormalized perturbation theory approach. We use combined Gibbs and Hamiltonian sampling, implemented in the ARGO code, to iteratively reconstruct the darkmatter density field and the coherent peculiar velocities of individual galaxies, correcting hereby for coherent redshift space distortions. Our tests relying on accurate N-body-based mock galaxy catalogues show unbiased real space power spectra of the non-linear density field up to k ~ 0.2 h Mpc -1 , and vanishing quadrupoles down to r ~ 20 h -1 Mpc. We also demonstrate that the non-linear cosmic web can be obtained from the tidal field tensor based on the Gaussian component of the reconstructed density field. We find that the reconstructed velocities have a statistical correlation coefficient compared to the true velocities of each individual lightcone mock galaxy of r ~ 0.68 including about 10 per cent of satellite galaxies with virial motions (about r = 0.75 without satellites). The power spectra of the velocity divergence agree well with theoretical predictions up to k ~ 0.2 h Mpc -1 . This work will be especially useful to improve, for example, baryon acoustic oscillation reconstructions, kinematic Sunyaev- Zeldovich, integrated Sachs-Wolfe measurements or environmental studies.

Ata, Metin↗

DOE OSTI2024

Optimizing Distributed Training on Frontier for Large Language Models

Large language models (LLMs) have demonstrated remarkable success as foundational models, benefiting various downstream applications through fine-tuning. Loss scaling studies have demonstrated the superior performance of larger LLMs compared to their smaller counterparts. Nevertheless, training LLMs with billions of parameters poses significant challenges and requires considerable computational resources. For example, training a one trillion parameter GPT-style model on 20 trillion tokens requires a staggering 120 million exaflops. This research explores efficient distributed training strategies to extract this computation from Frontier, the world's first exascale supercomputer. We enable and investigate various model and data parallel training techniques, such as tensor parallelism, pipeline parallelism, and sharded data parallelism, to facilitate training a trillion-parameter model on Frontier. We empirically assess these techniques and their associated parameters to determine their impact on memory footprint, communication latency, and GPU's computational efficiency. We analyze the complex interplay among these techniques and find a strategy to combine them to achieve high throughput through hyperparameter tuning. We have identified efficient strategies for training large LLMs of varying sizes through empirical analysis and hyperparameter tuning. For 22 Billion, 175 Billion, and 1 Trillion parameters, we achieved GPU throughputs of 38.38%, 36.14%, and 31.96%, respectively. For the training of the 175 Billion parameter model and the 1 Trillion parameter model, we achieved 100% weak scaling efficiency on 1024 and 3072 Mi250X GPUs, respectively. We also achieved strong scaling efficiencies of 89% and 87% for these two models. We trained these models only tens of iterations instead of training till completion.

Yin, Junqi↗

DOE OSTI2024

Rovibrationally resolved Rayleigh and Raman scattering cross sections for molecular hydrogen

Accurate Rayleigh and Raman scattering cross sections, tensor components, depolarization ratios, and reversal coefficients for all rovibrational transitions within the X1Σg+ ground electronic state of H2 have been calculated. Raman spectra have been generated using these data. A method for calculating Raman scattering cross sections is formulated that is valid below the ionization threshold and in the region containing resonances, which explicitly accounts for all bound and dissociative vibrational levels of the bound intermediate electronic states and approximately accounts for the ionization continuum. A representative set of cross sections is presented for incident photon energies below 15 eV and compared with existing results in the literature where possible. Convergence of our results with an increasing number of bound intermediate electronic states is demonstrated. The accuracy of the Placzek–Teller approximation is discussed. The effect of accounting for the intermediate ionization continuum is investigated. Local thermal equilibrium cross sections are calculated for Rayleigh and Raman scattering. This work represents the most accurate and complete treatment of Raman scattering for molecular hydrogen to date. A total of 9582 Rayleigh and Raman scattering cross sections have been generated and are openly available on Zenodo under an open-source Creative Commons Attribution license at https://zenodo.org/doi/10.5281/zenodo.13441471.

74 ATOMIC AND MOLECULAR PHYSICS↗