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DOE OSTI2023

Tensor-to-scalar ratio forecasts for extended LiteBIRD frequency configurations

LiteBIRD is a planned JAXA-led cosmic microwave background (CMB) B-mode satellite experiment aiming for launch in the late 2020s, with a primary goal of detecting the imprint of primordial inflationary gravitational waves. Its current baseline focal-plane configuration includes 15 frequency bands between 40 and 402 GHz, fulfilling the mission requirements to detect the amplitude of gravitational waves with the total uncertainty on the tensor-to-scalar ratio, δr, down to δr < 0.001. A key aspect of this performance is accurate astrophysical component separation, and the ability to remove polarized thermal dust emission is particularly important. In this paper we note that the CMB frequency spectrum falls off nearly exponentially above 300 GHz relative to the thermal dust spectral energy distribution, and a relatively minor high frequency extension can therefore result in even lower uncertainties and better model reconstructions. Specifically, we compared the baseline design with five extended configurations, while varying the underlying dust modeling, in each of which the High-Frequency Telescope (HFT) frequency range was shifted logarithmically toward higher frequencies, with an upper cutoff ranging between 400 and 600 GHz. In each case, we measured the tensor-to-scalar ratio r uncertainty and bias using both parametric and minimum-variance component-separation algorithms. When the thermal dust sky model includes a spatially varying spectral index and temperature, we find that the statistical uncertainty on r after foreground cleaning may be reduced by as much as 30–50% by extending the upper limit of the frequency range from 400 to 600 GHz, with most of the improvement already gained at 500 GHz. We also note that a broader frequency range leads to higher residuals when fitting an incorrect dust model, but also it is easier to discriminate between models through higher χ 2 sensitivity. Even in the case in which the fitting procedure does not correspond to the underlying dust model in the sky, and when the highest frequency data cannot be modeled with sufficient fidelity and must be excluded from the analysis, the uncertainty on r increases by only about 5% for a 500 GHz configuration compared to the baseline.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Real-space formulation of the stress tensor for O (N) density functional theory: Application to high temperature calculations

We present an accurate and efficient real-space formulation of the Hellmann–Feynman stress tensor for O (N) Kohn–Sham density functional theory (DFT). While applicable at any temperature, the formulation is most efficient at high temperature where the Fermi–Dirac distribution becomes smoother and the density matrix becomes correspondingly more localized. We first rewrite the orbital-dependent stress tensor for real-space DFT in terms of the density matrix, thereby making it amenable to O (N) methods. We then describe its evaluation within the O (N) infinite-cell Clenshaw–Curtis Spectral Quadrature (SQ) method, a technique that is applicable to metallic and insulating systems, is highly parallelizable, becomes increasingly efficient with increasing temperature, and provides results corresponding to the infinite crystal without the need of Brillouin zone integration. We demonstrate systematic convergence of the resulting formulation with respect to SQ parameters to exact diagonalization results and show convergence with respect to mesh size to the established plane wave results. Here, we employ the new formulation to compute the viscosity of hydrogen at 10 6 K from Kohn–Sham quantum molecular dynamics, where we find agreement with previous more approximate orbital-free density functional methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Using silicon-vacancy centers in diamond to probe the full strain tensor

An ensemble of silicon vacancy (SiV−) centers in diamond is probed using two-pulse correlation spectroscopy and multidimensional coherent spectroscopy. Two main distinct families of SiV− centers are identified, and these families are paired with two orientation groups by comparing spectra from different linear polarizations of the incident laser. By tracking the peak centers in the measured spectra, the full diamond strain tensor is calculated local to the laser spot. Measurements are made at multiple points on the sample surface, and variations in the strain tensor are observed.

Bates, Kelsey M. (ORCID:0000000324961124)↗

DOE OSTI2022

Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes

In this work, we develop a quartic-scaling implementation of coupled-cluster singles and doubles (CCSD) based on low-rank tensor hypercontraction (THC) factorizations of both the electron repulsion integrals (ERIs) and the doubles amplitudes. This extends our rank-reduced (RR) coupled-cluster method to incorporate higher-order tensor factorizations. The THC factorization of the doubles amplitudes accounts for most of the gain in computational efficiency as it is sufficient, in conjunction with a Cholesky decomposition of the ERIs, to reduce the computational complexity of most contributions to the CCSD amplitude equations. Further THC factorization of the ERIs reduces the complexity of certain terms arising from nested commutators between the doubles excitation operator and the two-electron operator. We implement this new algorithm using graphical processing units and demonstrate that it enables CCSD calculations for molecules with 250 atoms and 2500 basis functions using a single computer node. Furthermore, we show that the new method computes correlation energies with comparable accuracy to the underlying RR-CCSD method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Thermal conductivity tensor of γ and ε -hexanitrohexaazaisowurtzitane as a function of pressure and temperature

Using reverse non-equilibrium molecular dynamics simulations, we have determined the dependences on temperature and pressure of the thermal conductivity tensors for the monoclinic γ and ε polymorphs of hexanitrohexaazaisowurtzitane (HNIW or CL20). In this work, a recently developed non-reactive force field [X. Bidault and S. Chaudhuri, RSC Adv. 9, 39649–39661 (2019)], designed to study polymorphism and phase transitions in CL20, is employed. The effects of temperature and pressure are investigated between 200 and 500 K and up to 0.5 GPa for γ-CL20 and 2 GPa for ε-CL20. In order to obtain the full thermal conductivity tensor, $κ_{ij}$, for the monoclinic crystals, four distinct heat propagation directions are used. We find that $κ_{ij}$ for both polymorphs is more isotropic than for other energetic molecular crystals, including α- and γ-RDX, β-HMX, and PETN, with a maximum difference of 9.8% between orientations observed at 300 K and 0 GPa for γ-CL20 and a maximum difference of 4.8% for ε-CL20. The average thermal conductivity, $\bar{κ}$, of ε-CL20 is 6.4% larger than that of γ-CL20 at 300 K and 0 GPa. Analytic linear functions of the inverse temperature and the pressure are provided, which fit the data well and can be used to predict the thermal conductivity of both polymorphs for any orientation, pressure, and temperature in and around the fitting range. Our predictions agree reasonably well with the limited available experimental data, for which the polymorph type is unknown.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Tensor renormalization group for fermions

Abstract We review the basic ideas of the tensor renormalization group method and show how they can be applied for lattice field theory models involving relativistic fermions and Grassmann variables in arbitrary dimensions. We discuss recent progress for entanglement filtering, loop optimization, bond-weighting techniques and matrix product decompositions for Grassmann tensor networks. The new methods are tested with two-dimensional Wilson–Majorana fermions and multi-flavor Gross–Neveu models. We show that the methods can also be applied to the fermionic Hubbard model in 1+1 and 2+1 dimensions.

Physics↗

DOE OSTI2021

Scalar-tensor mixing from icosahedral inflation

Abstract We study the mixed scalar-tensor two-point function in icosahedral inflation. Within the regime of validity of the effective field theory, this has to be perturbatively small; in particular, much smaller than the scalar spectrum. However, it can be much bigger that the tensor spectrum itself. We discuss observational implications for the CMB temperature-polarization spectrum.

Astronomy & Astrophysics↗

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 OSTI2024

High-resolution source imaging and moment tensor estimation of acoustic emissions during brittle creep of basalt undergoing carbonation

SUMMARY As the high-frequency analogue to field-scale earthquakes, acoustic emissions (AEs) provide a valuable complement to study rock deformation mechanisms. During the load-stepping creep experiments with CO2-saturated water injection into a basaltic sample from Carbfix site in Iceland, 8791 AE events are detected by at least one of the seven piezoelectric sensors. Here, we apply a cross-correlation-based source imaging method, called geometric-mean reverse-time migration (GmRTM) to locate those AE events. Besides the attractive picking-free feature shared with other waveform-based methods (e.g. time-reversal imaging), GmRTM is advantageous in generating high-resolution source images with reduced imaging artefacts, especially for experiments with relatively sparse receivers. In general, the imaged AE locations are found to be scattered across the sample, suggesting a complicated fracture network rather than a well-defined major shear fracture plane, in agreement with X-ray computed tomography imaging results after retrieval of samples from the deformation apparatus. Clustering the events in space and time using the nearest-neighbour approach revealed a group of ‘repeaters’, which are spatially co-located over an elongated period of time and likely indicate crack, or shear band growth. Furthermore, we select 2196 AE events with high signal-to-noise-ratio (SNR) and conduct moment tensor estimation using the adjoint (backpropagated) strain tensor fields at the locations of AE sources. The resulting AE locations and focal mechanisms support our previously assertion that creep of basalt at the experimental conditions is accommodated dominantly by distributed microcracking.

58 GEOSCIENCES↗

DOE OSTI2021

Calculating the hyperfine tensors for group-IV impurity-vacancy centers in diamond using hybrid density functional theory

The hyperfine interaction is an important probe for understanding the structure and symmetry of defects in a semiconductor. Density functional theory has shown that it can provide useful first-principles predictions for both the hyperfine tensor and the hyperfine constants that arise from it. Recently there has been great interest in using group-IV impurity-vacancy color centers XV – (where X = Si, Ge, Sn, or Pb and V is a carbon vacancy) for important applications in quantum computing and quantum information science. In this paper we have calculated the hyperfine tensors for these XV – color centers using the HSE06 screened Hartree-Fock hybrid exchange-correlation functional with the inclusion of core electron spin polarization. We have compared our results to calculations which only use the PBE exchange-correlation functional without the inclusion of core electron spin polarization and we have found that our results are in very good agreement with available experimental results. Lastly, we have theoretically shown that these XV – color centers exhibit a Jahn-Teller distortion which explains the observed anisotropic distribution of the hyperfine constants among the neighboring 13 C nuclear spins.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Quantum tensor network algorithms for evaluation of spectral functions on quantum computers

We investigate quantum algorithms derived from tensor networks to simulate the static and dynamic properties of quantum many-body systems. Using a sequentially prepared quantum circuit representation of a matrix product state (MPS) that we call a quantum tensor network (QTN), we demonstrate algorithms to prepare ground and excited states on a quantum computer and apply them to molecular nanomagnets (MNMs) as a paradigmatic example. In this setting, we develop two approaches for extracting the spectral correlation functions measured in neutron-scattering experiments: (a) a generalization of the SWAP test for computing wave function overlaps and, (b) a generalization of the notion of matrix product operators to the QTN setting which generates a linear combination of unitaries. The latter method is discussed in detail for translationally invariant spin-half systems, where it is shown to reduce the qubit resource requirements compared with the SWAP method and may be generalized to other systems. We demonstrate the versatility of our approaches by simulating spin-1/2 and spin-3/2 MNMs, with the latter being an experimentally relevant model of a Cr$^{3+}_{8}$ ring. Here, our approach has qubit requirements that are independent of the number of constituents of the many-body system and scale only logarithmically with the bond dimension of the MPS representation, making them appealing for implementation on near-term quantum hardware with mid-circuit measurement and reset.

Neutron scattering↗

DOE OSTI2024

Impact of tensor couplings with scalar mixing on covariant energy density functionals

The recent pioneering campaigns conducted by the Lead Radius Experiment (PREX) and the Calcium Radius Experiment (CREX) Collaborations have uncovered major deficiencies in the theoretical description of some fundamental properties of atomic nuclei. Following a recent refinement to the isovector sector of covariant energy density functionals we present here additional improvements to the functional by including both tensor couplings and an isoscalar-isovector mixing term in the scalar sector. Motivated by the distinct surface properties of calcium and lead, we expect that the tensor terms that generate derivative couplings will help break the linear correlation between the neutron skin thickness of these two nuclei. Moreover, the addition of these new terms mitigates most of the problems identified by Reed et al. in describing the properties of both finite nuclei and neutron stars. While significant progress has been made in reconciling the PREX-CREX results without compromising other observables, the final resolution awaits the completion of a proper calibration for this new class of functionals. As a result, we expect that powerful reduced basis methods used recently to create efficient emulators will be essential to accomplish this task.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Theoretical priors in scalar-tensor cosmologies: Thawing quintessence

The late time acceleration of the Universe can be characterized in terms of an extra, time-dependent, component of the Universe - dark energy. The simplest proposal for dark energy is a scalar-tensor theory - quintessence - which consists of a scalar field, φ, whose dynamics is solely dictated by its potential, V(φ). Such a theory can be uniquely characterized by the equation of state of the scalar field energy momentum-tensor. We find the time dependence of the equation of state for a broad family of potentials and, using this information, we propose an analytic prior distribution for the most commonly used parametrization. Here, we show that this analytic prior can be used to accurately predict the distribution of observables for the next generation of cosmological surveys. Including the theoretical priors in the comparison with observations considerably improves the constraints on the equation of state.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Revisiting shear stress tensor evolution: Nonresistive magnetohydrodynamics with momentum-dependent relaxation time

This study aims to develop second-order relativistic viscous magnetohydrodynamics (MHD) derived from kinetic theory within an extended relaxation time approximation (momentum/energy dependent) for the collision kernel. The investigation involves a detailed examination of shear stress tensor evolution equations and associated transport coefficients. The Boltzmann equation is solved using a Chapman-Enskog-like gradient expansion for a charge-conserved conformal system, incorporating a momentum-dependent relaxation time. The derived relativistic nonresistive, viscous second-order MHD equations for the shear stress tensor reveal significant modifications in the coupling with dissipative charge current and magnetic field due to the momentum dependence of the relaxation time. By utilizing a power law parametrization to quantify the momentum dependence of the relaxation time, the anisotropic magnetic field-dependent shear coefficients in the Navier-Stokes limit have been investigated. The resulting viscous coefficients are seen to be sensitive to the momentum dependence of the relaxation time.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Energy-momentum tensor in Φ 4 theory at one loop

The energy-momentum tensor form factors are studied in Φ 4 theory to one-loop order with particular focus on the 𝐷-term, a particle property which has attracted a lot of attention in the recent literature. It is shown that the free Klein-Gordon theory value of the 𝐷-term 𝐷 free =−1 is reduced to 𝐷 one-loop =− $\frac{1}{3}$ even if the Φ 4 interaction is infinitesimally small. A companion work in Φ 3 theory confirms this result which may indicate that it is independent of the type of interaction as long as the scalar theory is renormalizable. Dispersion relations are studied. Various definitions of mean square radii including the mechanical radius are investigated. The findings contribute to a better understanding of the energy momentum tensor properties of particles and their interpretation.

form factors↗

DOE OSTI2021

Physics-informed machine learning of the Lagrangian dynamics of velocity gradient tensor

Reduced models describing the Lagrangian dynamics of the velocity gradient tensor (VGT) in homogeneous isotropic turbulence (HIT) are developed under the physics-informed machine learning (PIML) framework. We consider the VGT at both Kolmogorov scale and coarse-grained scale within the inertial range of HIT. Building reduced models requires resolving the pressure Hessian and subfilter contributions, which is accomplished by constructing them using the integrity bases and invariants of the VGT. The developed models can be expressed using the extended tensor basis neural network (TBNN) introduced by Ling et al. [J. Fluid Mech. 807, 155 (2016)]. Physical constraints, such as Galilean invariance, rotational invariance, and incompressibility condition, are thus embedded in the models explicitly. Our PIML models are trained on the Lagrangian data from a high-Reynolds number direct numerical simulation (DNS). To validate the results, we perform a comprehensive out-of-sample test. We observe that the PIML model provides an improved representation for the magnitude and orientation of the small-scale pressure Hessian contributions. Statistics of the flow, as indicated by the joint PDF of second and third invariants of the VGT, show good agreement with the “ground-truth” DNS data. A number of other important features describing the structure of HIT are reproduced by the model successfully. We have also identified challenges in modeling inertial range dynamics, which indicates that a richer modeling strategy is required. This helps us identify important directions for future research, in particular towards including inertial range geometry into the TBNN.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Emergent Canonical Spin Tensor in the Chiral-Symmetric Hot QCD

The spin tensor is fundamental to relativistic spin hydrodynamics, but its definition is ambiguous due to the pseudogauge symmetry. We show that this ambiguity can be solved in interacting field theories. We prove that the mean-field limit of a modified Nambu-Jona-Lasinio model with spin-spin interactions is equivalent to nondissipative spin hydrodynamics with a canonical spin tensor. Published by the American Physical Society 2024

Buzzegoli, Matteo (ORCID:0000000221145431)↗

DOE OSTI2024

Quantum Tensor-Product Decomposition from Choi-State Tomography

The Schmidt decomposition is the go-to tool for measuring bipartite entanglement of pure quantum states. Similarly, it is possible to study the entangling features of a quantum operation using its operator-Schmidt or tensor-product decomposition. While quantum technological implementations of the former are thoroughly studied, entangling properties on the operator level are harder to extract in the quantum computational framework because of the exponential nature of sample complexity. Here, we present an algorithm for unbalanced partitions into a small subsystem and a large one (the environment) to compute the tensor-product decomposition of a unitary the effect of which on the small subsystem is captured in classical memory, while the effect on the environment is accessible as a quantum resource. This quantum algorithm may be used to make predictions about operator nonlocality and effective open quantum dynamics on a subsystem, as well as for finding low-rank approximations and low-depth compilations of quantum circuit unitaries. We demonstrate the method and its applications on a time-evolution unitary of an isotropic Heisenberg model in two dimensions. Published by the American Physical Society 2024

Mansuroglu, Refik (ORCID:000000017352513X)↗