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DOE OSTI2026

Testing Scale-Dependent Modified Gravity with DESI DR1

The Dark Energy Spectroscopic Instrument (DESI) provides an unprecedented opportunity to test deviations from general relativity (GR) that introduce a new physical scale within its redshift range. Using the connection between a Yukawa-like potential and the Hu-Sawicki $f(R)$ model, we place strong constraints on the range of a hypothetical fifth force mediated by a massive scalar field. We analyze the power spectrum measurements from DESI Data Release 1 using a baseline EFT model that employs the fkpt approach for the loop integrals. We find no evidence for deviations from GR and obtain the constraint $\log_{10} |f_{R_0}| < -4.59$ (95% C.L.). This corresponds to an upper bound at redshift zero on the scale at which corrections to GR become important, $λ< 17.81$ Mpc, or equivalently, a lower bound on the mass of the additional gravitational mediator of $m_ϕ> 3.60 \times 10^{-31}$ eV. We find that the modified gravity parameter $f_{R_0}$ is largely orthogonal to the cosmological parameters in the model, such that no additional projection effects relative to the GR case are introduced in this Full-Shape analysis. Furthermore, a second modified gravity parameter, the power index $n$, which modulates the time-variation of the associated mass, is found to be consistent with previous analyses that fixed it to unity. Adding DESI BAO data or other cosmological probes does not significantly change these results. The conclusions remain similar if the background evolution is described by evolving dark energy instead of a cosmological constant. Additionally, we test the robustness of the baseline model by varying the maximum wavenumber used in the Full-Shape analysis and analyzing the DESI targets separately. Finally, we analyze the degeneracies between the modified-gravity parameters and the sum of neutrino masses.

Gonzalez, D. [Guanajuato U.; UNAM, CCF] (ORCID:000↗

DOE OSTI2023

The quest for superheavy elements and the limit of the periodic table

The borders of the periodic table of the elements and of the chart of nuclides are not set in stone. The desire to explore the properties of atoms and their nuclei in a regime of very large numbers of electrons, protons and neutrons has motivated new experimental facilities to create new elements and nuclides at the limits of atomic number and mass. But the small production rates and short lifetimes of superheavy nuclei and their atoms mean that ‘atom-at-a-time’ studies are the only experimental way to probe them. The physical and chemical data obtained so far, augmented by theoretical calculations, indicate significant deviations from extrapolations from lighter elements and isotopes. This situation raises the following question: how much further can one push the limits of the periodic table? Here, in this Review, we describe the major challenges in the field of the superheavy elements and speculate about future directions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

Quantum-chemical computational methods are benchmarked for their ability to describe conical intersections in a series of organic molecules and models of biological chromophores. Reference results for the geometries, relative energies, and branching planes of conical intersections are obtained using ab initio multireference configuration interaction with single and double excitations (MRCISD). They are compared with the results from more approximate methods, namely, the state-interaction state-averaged restricted ensemble-referenced Kohn-Sham method, spin-flip time-dependent density functional theory, and a semiempirical MRCISD approach using an orthogonalization-corrected model. It is demonstrated that these approximate methods reproduce the ab initio reference data very well, with root-mean-square deviations in the optimized geometries of the order of 0.1 Å or less and with reasonable agreement in the computed relative energies. A detailed analysis of the branching plane vectors shows that all currently applied methods yield similar nuclear displacements for escaping the strong non-adiabatic coupling region near the conical intersections. Our comparisons support the use of the tested quantum-chemical methods for modeling the photochemistry of large organic and biological systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Correlation between length and tilt of lipid tails

It is becoming recognized from simulations, and to a lesser extent from experiment, that the classical Helfrich-Canham membrane continuum mechanics model can be fruitfully enriched by the inclusion of molecular tilt, even in the fluid, chain disordered, biologically relevant phase of lipid bilayers. Enriched continuum theories then add a tilt modulus κ{sub θ} to accompany the well recognized bending modulus κ. Different enrichment theories largely agree for many properties, but it has been noticed that there is considerable disagreement in one prediction; one theory postulates that the average length of the hydrocarbon chain tails increases strongly with increasing tilt and another predicts no increase. Our analysis of an all-atom simulation favors the latter theory, but it also shows that the overall tail length decreases slightly with increasing tilt. We show that this deviation from continuum theory can be reconciled by consideration of the average shape of the tails, which is a descriptor not obviously includable in continuum theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Landau theory and giant room-temperature barocaloric effect in M F 3 metal trifluorides

The structural phase transitions of MF 3 (M = Al, Cr, V, Fe, Ti, Sc) metal trifluorides are studied within a simple Landau theory consisting of tilts of rigid MF 6 octahedra associated with soft antiferrodistortive optic modes that are coupled to long-wavelength strain generating acoustic phonons. We calculate the temperature and pressure dependence of several quantities such as the spontaneous distortions, volume expansion, and shear strains as well as T - P phase diagrams. By contrasting our model to experiments we quantify the deviations from mean-field behavior and find that the tilt fluctuations of the MF 6 octahedra increase with metal cation size. We apply our model to predict giant barocaloric effects in Sc-substituted TiF 3 of up to about 15 JK -1 kg -1 for modest hydrostatic compressions of 0.2GPa. The effect extends over a wide temperature range of over 140K (including room temperature) due to a large predicted rate, dT c /dP = 723K GPa -1 , which exceeds those of typical barocaloric materials. Our results suggest that open lattice frameworks such as the trifluorides are an attractive platform to search for giant barocaloric effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Cooperative Design of Systems of Systems Against Attack on One Subsystem

Future large-scale control systems will be cyberphysical System of Systems (SoS)s each consisting of many interacting subsystems operating harmoniously and making decisions that benefit the entire enterprise. In terms of accomplishing their own objectives, the subsystems in an SoS will be designed so that their decision-making process achieves a Nash equilibrium for the entire SoS. This equilibrium ensures that no one subsystem can improve its position by deviating from the agreed decision. One of the weaknesses of this equilibrium is that it is vulnerable to cyber-attacks directed towards the objectives of one subsystem. In this paper, we consider an attack on a linear quadratic SoS that consists of altering some parameters in the objective function of one subsystem by injecting negative definite matrices into the attacked subsystem's objective function. Such an attack would be designed to disrupt the operation of the entire SoS by pitting one subsystem against the others and causing a change in the behavior and trajectory of the entire SoS. We consider two possible outcomes of the attack. The first is when the attack is not detected and all subsystems continue to operate as designed but now reaching a different Nash equilibrium that may or may not yield the outcome desired by the attacker. In this case, existence results related to the new Nash equilibrium will be derived. The second is when the attack is detected causing the remaining subsystems to react by forming a cooperative team to counter the actions of the attacked subsystem. The team will then establish a new Nash equilibrium with the attacked subsystem. Both of these possible outcomes of the cyber-attack will be analyzed. A 3-subsystems SoS example illustrating the results will also be presented. This example illustrates the ability of an attacker to drive the SoS's state trajectory away from the origin if the attack on one subsystem is not detected. It also illustrates the advantage that the remaining subsystems have in restoring the trajectory to one that is close to the pre-attack equilibrium trajectory by cooperating as a team if the attack is detected.

Talebi, Shahriar↗

DOE OSTI2026

Long-term stabilization of intensity-difference squeezing from four-wave mixing in rubidium vapor

Generation of quantum states of light through off-resonance four-wave mixing in rubidium vapor is a straightforward and well-established technique. However, achieving a sufficiently high and consistent level of intensity difference squeezing (IDS) and intrinsic quantum correlations between photon pairs over an extended timescale, necessary for quantum-light-based nonlinear optical spectroscopy and microscopy, remains challenging and largely unexplored. Here, we report a simple stabilization method combining an active periodic laser frequency retuning with an automatic control algorithm based on quantitatively assessing the factors affecting the IDS level and squeezed light intensity. Validation of our method was performed by acquiring data over a 5-hour period, and the results demonstrate a remarkably stable squeezing level of -7.8 dB in combination with a > 4× reduction of the standard deviation of IDS level from 0.46 dB to 0.10 dB. The achieved stabilization further enables us to quantitatively assess the IDS reduction due to the scattering in a polystyrene bead suspension as a function of sample transmission. Our approach should enable a variety of applications requiring an extended squeezing stability over multiple hours, especially for those following biological processes and chemical reactions in real time.

Allen, Christian Harry [Oak Ridge National Laborat↗

DOE OSTI2023

The Observed Inefficiency of Explosions to Produce Large Aftershocks: Båth’s Law for Explosions is 2.5

Underground explosions are observed to produce fewer and smaller aftershocks than similar size earthquakes. The seismic magnitude difference $Δm_x$ between an explosion and its largest aftershock is an expression of Båth’s law for explosions. Based on an analysis of a compilation of aftershock studies from Soviet testing at the Semipalatinsk test site in Kazakhstan and observations from American testing at the Nevada National Security Site (NNSS), here we find that the average magnitude difference for explosions $\overline{Δm_x}$ is about 2.5. Based on the NNSS data, two standard deviations of $Δm_x$ is about 1.5. In all the cases studied, from ton to megaton yield, from shallow to overburied depth, and chemical or nuclear source, no explosion aftershock has been larger than the explosion that preceded it. In fact, the two events at the NNSS with the largest aftershock magnitudes relative to the explosion are associated with the collapse of the cavity created by the explosion. This is similar to observations from North Korean testing at the Punggye-ri Test Site, where the largest seismic event following the test is attributed to the collapse after the 2017 explosion and is from 0.8 to 2 magnitude units less than the mainshock.

58 GEOSCIENCES↗

DOE OSTI2021

Search for Higgs boson production in association with a high-energy photon via vector-boson fusion with decay into bottom quark pairs at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search is presented for the production of the Standard Model Higgs boson in association with a high-energy photon. With a focus on the vector-boson fusion process and the dominant Higgs boson decay into b-quark pairs, the search benefits from a large reduction of multijet background compared to more inclusive searches. Results are reported from the analysis of 132 fb –1 of pp collision data at $\sqrt{s}$ = 13 TeV collected with the ATLAS detector at the LHC. The measured Higgs boson signal yield in this final-state signature is 1.3 ± 1.0 times the Standard Model prediction. The observed significance of the Higgs boson signal above the background is 1.3 standard deviations, compared to an expected significance of 1.0 standard deviations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Observation of $t\bar{t}γγ$ production at $\sqrt{s} = 13$ TeV with the ATLAS detector

This paper presents the first observation of top-quark pair production in association with two photons ($t\bar{t}γγ$). The measurement is performed in the single-lepton decay channel using proton-proton collision data collected by the ATLAS detector at the Large Hadron Collider. The data correspond to an integrated luminosity of 140 fb −1 recorded during Run 2 at a centre-of-mass energy of 13 TeV. The $t\bar{t}γγ$ production cross section, measured in a fiducial phase space based on particle-level kinematic criteria for the lepton, photons, and jets, is found to be 2.42$_{− 0.53}^{+ 0.58}$ fb , corresponding to an observed significance of 5.2 standard deviations. Additionally, the ratio of the production cross section of $t\bar{t}γγ$ to top-quark pair production in association with one photon is determined, yielding (3.30$_{− 0.65}^{+ 0.70}$) × 10 −3 .

Aad, G. (ORCID:0000000266654934)↗

DOE OSTI2017

Signal yields, energy resolution, and recombination fluctuations in liquid xenon

This study presents an analysis of monoenergetic electronic recoil peaks in the dark-matter-search and calibration data from the first underground science run of the Large Underground Xenon (LUX) detector. Liquid xenon charge and light yields for electronic recoil energies between 5.2 and 661.7 keV are measured, as well as the energy resolution for the LUX detector at those same energies. Additionally, there is an interpretation of existing measurements and descriptions of electron-ion recombination fluctuations in liquid xenon as limiting cases of a more general liquid xenon recombination fluctuation model. Measurements of the standard deviation of these fluctuations at monoenergetic electronic recoil peaks exhibit a linear dependence on the number of ions for energy deposits up to 661.7 keV, consistent with previous LUX measurements between 2 and 16 keV with 3 H. We highlight similarities in liquid xenon recombination for electronic and nuclear recoils with a comparison of recombination fluctuations measured with low-energy calibration data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2014

Evidence for Electroweak Production of W ± W ± j j in p p Collisions at s = 8 TeV with the ATLAS Detector

CERN-LHC. We present the first study of W+- W+- JET JET, same-electric-charge diboson production in association with two jets, using 20.3 fb^{-1} of proton-proton collision data at sqrt(s) = 8 TeV recorded by the ATLAS detector at the Large Hadron Collider. Events with two reconstructed same-charge leptons (E+- E+-, E+- MU+-, and MU+- MU+-) and two or more jets are analyzed. Production cross sections are measured in two fiducial regions, with different sensitivities to the electroweak and strong production mechanisms. First evidence for W+- W+- JET JET production and electroweak-only W+- W+- JET JET production is observed with a significance of 4.5 and 3.6 standard deviations respectively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Heat capacity of Mg 3 Sb 2 , Mg 3 Bi 2 , and their alloys at high temperature

The thermoelectric figure of merit reported for n-type Mg 3 (Sb,Bi) 2 compounds has made these materials of great engineering significance, increasing the need for accurate evaluations of their thermal conductivity. Thermal conductivity is typically derived from measurements of thermal diffusivity and determination of the specific heat capacity. The uncertainty in this method (often 10% or more) is frequently attributed to measurement of heat capacity such that estimated values are often more accurate. Inconsistencies between reported thermal conductivity of Mg 3 (Sb,Bi) 2 compounds may be attributed to the different values of heat capacity measured or used to calculate thermal conductivity. The high anharmonicity of these materials can lead to significant deviations at high temperatures from the Dulong-Petit heat capacity, which is often a reasonable substitute for measurements at high temperatures. Herein, a physics-based model is used to assess the magnitude of the heat capacity over the entire temperature range up to 800 K. The model agrees in magnitude with experimental low-temperature values and reproduces the linear slope observed in high-temperature data. Owing to the large scatter in experimental values of high-temperature heat capacity, the model is likely more accurate (within ±3%) than a measurement of a new sample even for doped or alloyed materials. It is found that heat capacity for the solid solution series can be simply described (for temperatures: 200K≤T≤800K ) by the polynomial equation: c p [Jg –1 K –1 ]=3NR/M W (1 + 1.3 × 10 –4 T – 4 × 10 3 T –2 ), where 3 NR = 124.71 J mol –1 K –1 , M W is the molecular weight [gmol –1 ] of the formula unit being considered, and T is temperature in K . This heat capacity is recommended to be a standard value for reporting and comparing the thermal conductivity of Mg 3 (Sb,Bi) 2 including doped or alloyed derivatives. Furthermore, a general form of the equation is given which can be used for other material systems

36 MATERIALS SCIENCE↗

DOE OSTI2014

Design and evaluation of a device for fast multispectral time-resolved fluorescence spectroscopy and imaging

The application of time-resolved fluorescence spectroscopy (TRFS) to in vivo tissue diagnosis requires a method for fast acquisition of fluorescence decay profiles in multiple spectral bands. This study focusses on development of a clinically compatible fiber-optic based multispectral TRFS (ms-TRFS) system together with validation of its accuracy and precision for fluorescence lifetime measurements. It also presents the expansion of this technique into an imaging spectroscopy method. A tandem array of dichroic beamsplitters and filters was used to record TRFS decay profiles at four distinct spectral bands where biological tissue typically presents fluorescence emission maxima, namely, 390, 452, 542, and 629 nm. Each emission channel was temporally separated by using transmission delays through 200 μm diameter multimode optical fibers of 1, 10, 19, and 28 m lengths. A Laguerre-expansion deconvolution algorithm was used to compensate for modal dispersion inherent to large diameter optical fibers and the finite bandwidth of detectors and digitizers. The system was found to be highly efficient and fast requiring a few nano-Joule of laser pulse energy and <1 ms per point measurement, respectively, for the detection of tissue autofluorescent components. Organic and biological chromophores with lifetimes that spanned a 0.8–7 ns range were used for system validation, and the measured lifetimes from the organic fluorophores deviated by less than 10% from values reported in the literature. Multi-spectral lifetime images of organic dye solutions contained in glass capillary tubes were recorded by raster scanning the single fiber probe in a 2D plane to validate the system as an imaging tool. The lifetime measurement variability was measured indicating that the system provides reproducible results with a standard deviation smaller than 50 ps. The ms-TRFS is a compact apparatus that makes possible the fast, accurate, and precise multispectral time-resolved fluorescence lifetime measurements of low quantum efficiency sub-nanosecond fluorophores.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2017

Markov state models from short non-equilibrium simulations—Analysis and correction of estimation bias

To begin, many state-of-the-art methods for the thermodynamic and kinetic characterization of large and complex biomolecular systems by simulation rely on ensemble approaches, where data from large numbers of relatively short trajectories are integrated. In this context, Markov state models (MSMs) are extremely popular because they can be used to compute stationary quantities and long-time kinetics from ensembles of short simulations, provided that these short simulations are in “local equilibrium” within the MSM states. However, over the last 15 years since the inception of MSMs, it has been controversially discussed and not yet been answered how deviations from local equilibrium can be detected, whether these deviations induce a practical bias in MSM estimation, and how to correct for them. In this paper, we address these issues: We systematically analyze the estimation of MSMs from short non-equilibrium simulations, and we provide an expression for the error between unbiased transition probabilities and the expected estimate from many short simulations. We show that the unbiased MSM estimate can be obtained even from relatively short non-equilibrium simulations in the limit of long lag times and good discretization. Further, we exploit observable operator model (OOM) theory to derive an unbiased estimator for the MSM transition matrix that corrects for the effect of starting out of equilibrium, even when short lag times are used. Finally, we show how the OOM framework can be used to estimate the exact eigenvalues or relaxation time scales of the system without estimating an MSM transition matrix, which allows us to practically assess the discretization quality of the MSM. Applications to model systems and molecular dynamics simulation data of alanine dipeptide are included for illustration. The improved MSM estimator is implemented in PyEMMA of version 2.3.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Modeling dark- and light-induced crystal structures and single-crystal optical absorption spectra of ruthenium-based complexes that undergo SO 2 -linkage photoisomerization

A family of coordination complexes of the type [Ru(SO 2 )(NH 3 ) 4 X] m+ Y n – (m, n = 1 or 2) exhibit optical switching capabilities in their single-crystal states. This striking effect is caused by the light-induced formation of SO 2 -linkage photoisomers, which are metastable if kept at suitably cool temperatures. We modeled the dark- and light-induced states of these large crystalline complexes via plane-wave (PW)- and molecular-orbital (MO)-based density functional theory (DFT) and time-dependent DFT in order to calculate their structural and optical properties; the calculated results are compared with experimental data. We show that the PW-DFT-based periodic models replicate the structural properties of these complexes more effectively than the MO-DFT-based molecular-fragment models, observing only small deviations in key bond lengths relative to the experimentally derived crystal structures. The periodic models were also found to more effectively simulate trends seen in experimental optical absorption spectra, with optical absorbance and coverage of the visible region increasing with the formation of the photoinduced geometries. The contribution of the metastable photoisomeric species more heavily focuses on the lower-energy end of the spectra. Spectra generated from the molecular-fragment models are limited by the geometry of the fragment used and the number of excited-state roots considered in those calculations. In general, periodic models outperform the molecular-fragment models owing to their ability to better appreciate the periodic phenomena that are present in these crystalline materials as opposed to MO approaches, which are finite methods. We thus demonstrate that PW-DFT-based periodic models should be considered as a more than viable method for simulating the optical and electronic properties of these single-crystal optical switches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Bose-Einstein condensation phenomenology in systems with repulsive interactions

The role of repulsive interactions in statistical systems of Bose particles is investigated. Three different phenomenological frameworks are considered: A mean-field model, an excluded volume model, and a model with a medium-dependent effective mass. All three models are tuned to yield similar equations of state, with only minor deviations from the ideal Bose gas at small chemical potentials. Our analysis indicates, however, that these models lead to qualitatively different results for the Bose-Einstein condensation phenomenon. We discuss the different aspects of this phenomenon, namely, an onset of the Bose-Einstein condensation, particle number fluctuations, and a behavior of the Bose condensate. The obtained results can be helpful for interpreting the lattice QCD data at small temperature and large isospin chemical potential and the data on multiple pion production in high-energy nuclear collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Introducing a multiscale feature integration network for inpainting with applications to enhanced CMB map reconstruction

We introduce a novel neural network, SkyReconNet, which combines the expanded receptive fields of dilated convolutional layers along with standard convolutions, to capture both the global and local features for reconstructing the missing information in an image. We implement our network to inpaint the masked regions in a full-sky cosmic microwave background (CMB) map. Inpainting CMB maps is a particularly formidable challenge when dealing with extensive and irregular masks, such as galactic masks which can obscure substantial fractions of the sky. The hybrid design of SkyReconNet leverages the strengths of standard and dilated convolutions to accurately predict CMB fluctuations in the masked regions by effectively utilizing the information from surrounding unmasked areas. During training, the network optimizes its weights by minimizing a composite loss function that combines the structural similarity index measure (SSIM) and mean squared error (MSE). SSIM preserves the essential structural features of the CMB, ensuring an accurate and coherent reconstruction of the missing CMB fluctuations, while MSE minimizes the pixelwise deviations, thus enhancing the overall accuracy of the predictions. The predicted CMB maps and their corresponding angular power spectra align closely with the targets, achieving the performance limited only by the fundamental uncertainty of cosmic variance. The network’s generic architecture enables application to other physics-based challenges involving data with missing or defective pixels, systematic artifacts, etc. In conclusion, our results demonstrate its effectiveness in addressing the challenges posed by large irregular masks, offering a significant inpainting tool not only for CMB analyses but also for image-based experiments across disciplines where such data imperfections are prevalent.

Cosmic microwave background↗