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DOE OSTI2021

Evaluation of Thin Triple-Pane Windows in the PNNL Lab Homes

In recent years, improvements in glass manufacturing have allowed the production of thin triple-pane windows, which are manufactured with a thickness similar to standard double-pane windows. Because this highly insulating “thin triple” glass product can be incorporated into almost any existing window frame and can be fabricated at a modest added cost, the U.S. Department of Energy is sponsoring laboratory and field demonstration testing of thin triple-pane windows to validate thermal performance and installation requirements in real-life field settings. To examine the performance of thin triple-pane windows, the Pacific Northwest National Laboratory (PNNL) evaluated the windows at the PNNL Lab Homes, a matched pair of homes located on PNNL’s campus in Richland, Washington. In this study, one Lab Home contained a complete set of nine thin triple-pane windows, while the other Lab Home contained baseline double-pane windows. The Lab Homes experiments demonstrated significant that replacing clear glass double-pane windows with thin triple-pane windows provided year-round energy savings and reduced peak demand both in the heating and cooling seasons. The Lab Homes experiments also validated other performance benefits of the thin triple-pane windows including reduced condensation potential, more even temperatures throughout the home and near the windows, and reduced sound attenuation through the windows, leaving the home quieter and more comfortable for the occupants.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1992

Design of a pressurized lunar rover

A pressurized lunar rover is necessary for future long-term habitation of the moon. The rover must be able to safely perform many tasks, ranging from transportation and reconnaissance to exploration and rescue missions. Numerous designs were considered in an effort to maintain a low overall mass and good mobility characteristics. The configuration adopted consists of two cylindrical pressure hulls passively connected by a pressurized flexible passageway. The vehicle has an overall length of 11 meters and a total mass of seven metric tons. The rover is driven by eight independently powered two meter diameter wheels. The dual-cylinder concept allows a combination of articulated frame and double Ackermann steering for executing turns. In an emergency, the individual drive motors allow the option of skid steering as well. Two wheels are connected to either side of each cylinder through a pinned bar which allows constant ground contact. Together, these systems allow the rover to easily meet its mobility requirements. A dynamic isotope power system (DIPS), in conjunction with a closed Brayton cycle, supplied the rover with a continuous supply of 8.5 kW. The occupants are all protected from the DIPS system's radiation by a shield of tantalum. The large amount of heat produced by the DIPS and other rover systems is rejected by thermal radiators. The thermal radiators and solar collectors are located on the top of the rear cylinder. The solar collectors are used to recharge batteries for peak power periods. The rover's shell is made of graphite-epoxy coated with multi-layer insulation (MLI). The graphite-epoxy provides strength while the thermally resistant MLI gives protection from the lunar environment. An elastomer separates the two materials to compensate for the thermal mismatch. The communications system allows for communication with the lunar base with an option for direct communication with earth via a lunar satellite link. The various links are combined into one signal broadcast in the S-band at 2.3 GHz. The rover is fitted with a parabolic reflector disk for S-band transmission, and an omnidirectional antenna for local extravehicular activity (EVA) communication. The rover's guidance, navigation, and control subsystem consists of an inertial guidance system, an orbiting lunar satellite, and an obstacle avoidance system. In addition, the rover is equipped with a number of external fixtures including two telerobotic arms, lights, cameras, EVA storage, manlocks, a docking fixture, solar panels, thermal radiators, and a scientific airlock. In conclusion, this rover meets all of the design requirements and clearly surpasses them in the areas of mobility and maneuverability.

Bhardwaj, Manoj↗

NASA NTRS1999

Combined effects of space flight factors and radiation on humans

The probability that a dose of ionizing radiation kills a cell is about 10,000 times the probability that the cell will be transformed to malignancy. On the other hand, the number of cells killed required to significantly impact health is about 10,000 times the number that must be transformed to cause a late malignancy. If these two risks, cell killing and malignant transformation, are about equal, then the risk that occurs during a mission is more significant than the risk that occurs after a mission. The latent period for acute irradiation effects (cell killing) is about 2-4 weeks; the latent period for malignancy is 10-20 years. If these statements are approximately true, then the impact of cell killing on health in the low-gravity environment of space flight should be examined to establish an estimate of risk. The objective of this study is to synthesize data and conclusions from three areas of space biology and environmental health to arrive at rational risk assessment for radiations received by spacecraft crews: (1) the increased physiological demands of the space flight environment; (2) the effects of the space flight environment on physiological systems; and (3) the effects of radiation on physiological systems. One physiological system has been chosen: the immune response and its components, consisting of myeloid and lymphoid proliferative cell compartments. Best-case and worst-case scenarios are considered. In the worst case, a doubling of immune-function demand, accompanied by a halving of immune capacity, would reduce the endangering dose to a crew member to around 1 Gy.

Non-NASA Center↗

DOE OSTI2026

An Algorithm for Atom-Centered Lossy Compression of the Atomic Orbital Basis in Density Functional Theory Calculations

Large atomic-orbital (AO) basis sets of at least triple and preferably quadruple-ζ (QZ) size are required to adequately converge Kohn–Sham density functional theory (DFT) calculations toward the complete basis set limit. However, incrementing the cardinal number by one nearly doubles the AO basis dimension, and the computational cost scales as the cube of the AO dimension, so this is very computationally demanding. Here, in this work, we develop and test a threshold-based natural atomic orbital (NAO) scheme in which ϵ-NAOs are obtained as eigenfunctions of atomic blocks of the density matrix in a one-center orthogonalized representation. This enables compression of the AO basis that is optimal for a given threshold, 10 –ϵ , by discarding NAOs with occupation numbers below that threshold. Extensive pilot test calculations using the Hartree–Fock functional and taking the converged density matrix as input suggest that a threshold of 10 –5 can yield a compression factor (ratio of AO to compressed ϵ-NAO dimension) between 2.5 and 4.5 for the QZ pc-3 basis. The errors in relative energies are typically less than 0.1 kcal/mol when the compressed basis is used instead of the uncompressed basis. Between 10 and 100 times smaller errors (i.e., usually less than 0.01 kcal/mol) can be obtained with a threshold 10 –7 , while the compression factor is typically between 2 and 2.5.

basis sets↗

DOE OSTI2023

Photometric Objects Around Cosmic Webs (PAC) Delineated in a Spectroscopic Survey. IV. High-precision Constraints on the Evolution of the Stellar–Halo Mass Relation at Redshift z < 0.7

Taking advantage of the Photometric objects Around Cosmic webs method developed in Paper I, we measure the excess surface density $\overline{n}$ 2 w p of the photometric objects around spectroscopic objects down to stellar masses 10 8.0 M ⊙ , 10 9.2 M ⊙ , and 10 9.8 M ⊙ in the redshift ranges of z s < 0.2, 0.2 < z s < 0.4, and 0.5 < z s < 0.7, respectively, using data from the DESI Legacy Imaging Surveys and spectroscopic samples from the Sloan Digital Sky Survey (i.e., the Main, LOWZ, and CMASS samples). We model the measured in an N-body simulation, using the abundance matching method, and we constrain the stellar–halo mass relations (SHMRs) in the three redshift ranges to percent levels. With the accurate modeling, we demonstrate that the stellar mass scatter for a given halo mass is nearly a constant, and that the empirical form of Behroozi et al. describes the SHMR better than the double-power-law form at low mass. Our SHMR accurately captures the downsizing of massive galaxies from z s = 0.7, while it also indicates that small galaxies are still growing faster than their host halos. The galaxy stellar mass functions (GSMFs) from our modeling are in perfect agreement with the model-independent measurements in Paper III, although the current work extends the GSMFs to a much smaller stellar mass. Based on the GSMFs and the SHMRs, we derive the stellar mass completeness and halo occupation distributions for the LOWZ and CMASS samples, which are useful for correctly interpreting their cosmological measurements, such as galaxy–galaxy lensing and redshift space distortion.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2014

Co(x)Ni(4-x)Sb(12-y)Sn(y) Ternary Skutterudites: Processing and Thermoelectric Properties

Skutterudites have proven to be a useful thermoelectric system as a result of their high figure of merit, favorable mechanical properties, and good thermal stability. Binary skutterudites have received the majority of interest in recent years, as a result of successful double and triple filling schemes. Ternary skutterudites, such as Ni4Sb7Sn5, also demonstrate good thermoelectric performance, with high power factor and low thermal conductivity. Ternary skutterudites, as contrasted to binary systems, provide more possibility for tuning electronic structure as substitutions can be studied on three elements. The Co(x)Ni(4-x)Sb(12-y)Sn(y) system has been investigated as both a p- and n-type thermoelectric material, stable up to 200 C. The system is processed through a combination of solidification, mechanical alloying, and hot pressing steps. Rietveld structure refinement has revealed an interesting occupancy of Sn on both the 24g Wyckoff position with Sb as well as the 2a position as a rattler. In addition to thermoelectric properties, detailed processing routes have been investigated on the system.

Seebeck effect↗

DOE OSTI2022

Simulation-Based Analysis of Impacts of Reduced Envelope and Duct Air Leakage on Indoor Air Pollutant Concentrations in Occupied Manufactured Homes

This report presents a simulation-based analysis that estimates the magnitude of indoor air pollutant concentration changes that could result from the proposed energy conservation standards. The analysis was conducted for a 1568 ft 2 , double-wide MH with variations in heating and cooling equipment (either furnace + air conditioner or heat pump) and various types of whole-house mechanical ventilation (continuous exhaust fan or central fan integrated supply), in three locations with varying climate conditions: Chicago IL, Fresno, CA; and Houston TX. The simulations tracked four air pollutants that can reach levels exceeding established safe target levels in homes: acrolein, formaldehyde, fine particulate matter (PM 2.5 ), and nitrogen dioxide (NO 2 ). The simulations considered acrolein and formaldehyde emitted from continuous indoor sources; acrolein, NO 2 and PM 2.5 from cooking; PM 2.5 from dispersed occupant activities; and NO 2 and PM 2.5 from outdoors, using historical data to identify typical levels. The impacts in homes operating or not operating whole-house mechanical ventilation equipment, kitchen and bath exhaust fans, and window opening as ventilation approaches were examined.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Radiation shielding analysis of the concrete hutch of a long beamline of the Advanced Photon Source Upgrade project

The radiation shielding analysis of the external concrete enclosure of a feature long beamline of the Advanced Photon Source Upgrade project is described in this work. The beamline has 2 undulators that can operate in two different configurations and the source terms are estimated for the worst configuration using the SRW code in the OASYS package as well as the STAC8 code. The shielding analysis is carried out using the STAC8 code, and for the case of pink beam, with the FLUKA code also. Effective dose rates on contact with the outside surface of the concrete walls for pink, reflected full spectrum and monochromatic beams are calculated. For the monochromatic beams, 2 sets of discrete bandwidths (BW) from the Double Crystal Monochromator (DCM) and the full reflectance of the Double Multilayer Monochromator (DMM) are used. Further, due to the size of the direct beam and the energy domain of interest in the direct and scattered fields, the importance of the equivalent dose to the lens of the eye is discussed with respect to the shielding calculations of such facilities. The dose rates outside the concrete hutch in the lateral directions calculated using STAC8 is about 50% higher than the FLUKA results for the case of pink beam but may be considered as a reasonable agreement due to the differences in the calculational methodologies. Those dose rates in the lateral and forward directions are higher for the pink beam to allow full occupancy from the radiation protection point of view. For the full spectrum after 3 reflections, the effective dose rates are less than 0.5 Sv/h in the lateral direction but is higher in the forward region below about 22° with respect to the beam direction. For the DCM beams, except for the scenario with one mirror and 0.1%BW, all dose rates are less than 0.5 Sv/h outside the concrete hutch in the lateral directions. Here, the higher harmonics are what contributes to the dose outside the shield and the bandwidths assumed to derive the photon flux thus becomes important. The dose rates with the DMM are generally lower compared to the 0.1% BW DCM beam but are higher than the results obtained with XOP calculated bandwidths.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Curb Allocation and Pick-Up Drop-Off Aggregation for a Shared Autonomous Vehicle Fleet

Advances in information technologies and vehicle automation have birthed new transportation services, including shared autonomous vehicles (SAVs). Shared autonomous vehicles are on-demand self-driving taxis, with flexible routes and schedules, able to replace personal vehicles for many trips in the near future. The siting and density of pick-up and drop-off (PUDO) points for SAVs, much like bus stops, can be key in planning SAV fleet operations, since PUDOs impact SAV demand, route choices, passenger wait times, and network congestion. Unlike traditional human-driven taxis and ride-hailing vehicles like Lyft and Uber, SAVs are unlikely to engage in quasi-legal procedures, like double parking or fire hydrant pick-ups. In congested settings, like central business districts (CBD) or airport curbs, SAVs and others will not be allowed to pick up and drop off passengers wherever they like. This paper uses an agent-based simulation to model the impact of different PUDO locations and densities in the Austin, Texas CBD, where land values are highest and curb spaces are coveted. In this paper 18 scenarios were tested, varying PUDO density, fleet size and fare price. The results show that for a given fare price and fleet size, PUDO spacing (e.g., one block vs. three blocks) has significant impact on ridership, vehicle-miles travelled, vehicle occupancy, and revenue. A good fleet size to serve the region’s 80 core square miles is 4000 SAVs, charging a $1 fare per mile of travel distance, and with PUDOs spaced three blocks of distance apart from each other in the CBD.

Hunter, Christian B.↗

NASA NTRS2013

A Binary-Encounter-Bethe Approach to Simulate DNA Damage by the Direct Effect

The DNA damage is of crucial importance in the understanding of the effects of ionizing radiation. The main mechanisms of DNA damage are by the direct effect of radiation (e.g. direct ionization) and by indirect effect (e.g. damage by.OH radicals created by the radiolysis of water). Despite years of research in this area, many questions on the formation of DNA damage remains. To refine existing DNA damage models, an approach based on the Binary‐Encounter‐Bethe (BEB) model was developed[1]. This model calculates differential cross sections for ionization of the molecular orbitals of the DNA bases, sugars and phosphates using the electron binding energy, the mean kinetic energy and the occupancy number of the orbital. This cross section has an analytic form which is quite convenient to use and allows the sampling of the energy loss occurring during an ionization event. To simulate the radiation track structure, the code RITRACKS developed at the NASA Johnson Space Center is used[2]. This code calculates all the energy deposition events and the formation of the radiolytic species by the ion and the secondary electrons as well. We have also developed a technique to use the integrated BEB cross section for the bases, sugar and phosphates in the radiation transport code RITRACKS. These techniques should allow the simulation of DNA damage by ionizing radiation, and understanding of the formation of double‐strand breaks caused by clustered damage in different conditions.

Plante, Ianik↗

NASA NTRS2001

Radiation breakage of DNA: a model based on random-walk chromatin structure

Monte Carlo computer software, called DNAbreak, has recently been developed to analyze observed non-random clustering of DNA double strand breaks in chromatin after exposure to densely ionizing radiation. The software models coarse-grained configurations of chromatin and radiation tracks, small-scale details being suppressed in order to obtain statistical results for larger scales, up to the size of a whole chromosome. We here give an analytic counterpart of the numerical model, useful for benchmarks, for elucidating the numerical results, for analyzing the assumptions of a more general but less mechanistic "randomly-located-clusters" formalism, and, potentially, for speeding up the calculations. The equations characterize multi-track DNA fragment-size distributions in terms of one-track action; an important step in extrapolating high-dose laboratory results to the much lower doses of main interest in environmental or occupational risk estimation. The approach can utilize the experimental information on DNA fragment-size distributions to draw inferences about large-scale chromatin geometry during cell-cycle interphase.

Chromatin/radiation effects↗

DOE OSTI2024

DESI Emission-line Galaxies: Unveiling the Diversity of [O II ] Profiles and Its Links to Star Formation and Morphology

We study the [O II ] profiles of emission-line galaxies (ELGs) from the Early Data Release of the Dark Energy Spectroscopic Instrument (DESI). To this end, we decompose and classify the shape of [O II ] profiles with the first two eigenspectra derived from principal component analysis. Our results show that DESI ELGs have diverse line profiles, which can be categorized into three main types: (1) narrow lines with a median width of ∼50 km s −1 , (2) broad lines with a median width of ∼80 km s −1 , and (3) two redshift systems with a median velocity separation of ∼150 km s −1 , i.e., double-peak galaxies. To investigate the connections between the line profiles and galaxy properties, we utilize the information from the COSMOS data set and compare the properties of ELGs, including star formation rate (SFR) and galaxy morphology, with the average properties of reference star-forming galaxies with similar stellar mass, sizes, and redshifts. Our findings show that, on average, DESI ELGs have a higher SFR and more asymmetrical/disturbed morphology than the reference galaxies. Moreover, we uncover a relationship between the line profiles, the excess SFR, and the excess asymmetry parameter, showing that DESI ELGs with broader [O II ] line profiles have more disturbed morphology and higher SFR than the reference star-forming galaxies. Finally, we discuss possible physical mechanisms giving rise to the observed relationship and the implications of our findings on the galaxy clustering measurements, including the halo occupation distribution modeling of DESI ELGs and the observed excess velocity dispersion of the satellite ELGs.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

A Pilot Study of Whole-Blood Transcriptomic Analysis to Identify Genes Associated with Repetitive Low-Level Blast Exposure in Career Breachers

Repetitive low-level blast exposure is one of the major occupational health concerns among US military service members and law enforcement. This study seeks to identify gene expression using microRNA and RNA sequencing in whole-blood samples from experienced breachers and unexposed controls. We performed experimental RNA sequencing using Illumina’s HiSeq 2500 Sequencing System, and microRNA analysis using NanoString Technology nCounter miRNA expression panel in whole-blood total RNA samples from 15 experienced breachers and 14 age-, sex-, and race-matched unexposed controls. We identified 10 significantly dysregulated genes between experienced breachers and unexposed controls, with FDR corrected <0.05: One upregulated gene, LINC00996 (long intergenic non-protein coding RNA 996); and nine downregulated genes, IGLV3-16 (immunoglobulin lambda variable 3-16), CD200 (CD200 molecule), LILRB5 (leukocyte immunoglobulin-like receptor B5), ZNF667-AS1 (ZNF667 antisense RNA 1), LMOD1 (leiomodin 1), CNTNAP2 (contactin-associated protein 2), EVPL (envoplakin), DPF3 (double PHD fingers 3), and IGHV4-34 (immunoglobulin heavy variable 4-34). The dysregulated gene expressions reported here have been associated with chronic inflammation and immune response, suggesting that these pathways may relate to the risk of lasting neurological symptoms following high exposures to blast over a career.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Reduced-Cost Four-Component Relativistic Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with 4-Hole–2-Particle Excitations and Three-Body Clusters

The double ionization potential (DIP) equation-ofmotion (EOM) coupled-cluster (CC) method with 4-hole−2- particle (4h-2p) excitations on top of the CC with singles, doubles, and triples calculation, abbreviated as DIP-EOMCCSDT(4h-2p), along with its perturbative DIP-EOMCCSD(T)(a)(4h-2p) approximation, are extended to a relativistic four-component (4c) framework. In addition, we introduce and test a new computationally practical DIP-EOMCC approach, which we call DIPEOMCCSD( T)(ã)(4h-2p), that approximates the treatment of 4h- 2p correlations within the DIP-EOMCCSD(T)(a)(4h-2p) method and reduces the $\mathcal{N}$ 8 scaling characterizing DIP-EOMCCSDT(4h- 2p) and DIP-EOMCCSD(T)(a)(4h-2p) to $\mathcal{N}$ 7 with the system size $\mathcal{N}$. Further improvements in computational efficiency are obtained using the frozen natural spinor (FNS) approximation to reduce the numbers of unoccupied spinors entering the correlated steps of the DIP-EOMCC calculations according to a well-defined occupation-number-based threshold. The resulting 4c-FNS-DIPEOMCC approaches are used to compute DIPs for the series of inert gas atoms from argon to radon as well as the vertical DIPs in Cl 2 , Br 2 , HBr, and HI, which have been experimentally examined in the past. We demonstrate that, when using complete basis set extrapolations and FNS truncation threshold of 10 −4.5 , the 4c-FNS-DIP-EOMCCSD(T)(ã)(4h-2p) calculations are capable of predicting DIPs in agreement with experimental data, improving upon their nonrelativistic and spin-free scalar-relativistic counterparts, particularly when examining DIPs characterized by stronger spin−orbit coupling effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Effects of magnetic and structural phase transitions on the normal and anomalous Hall effects in Ni-Mn-In-B Heusler alloys

In this work, magnetization, electrical resistivity, magnetoresistance, and Hall resistivity of Ni 50 Mn 35 In 14.25 B 0.75 and Ni 50 Mn 35 In 14.5 B 0.5 Heusler alloys were studied in a temperature range $\textit{T}$ = 80–400 K in magnetic fields up to 20 kOe. Both alloys exhibit a martensitic transformation from a high-temperature ferromagnetic austenite phase to a low-temperature, low-magnetization martensitic phase. The electrical resistivity nearly doubles as a result of the martensitic transformation, reaching 180 and 100 µΩ cm in the martensitic states of Ni 50 Mn 35 In 14.25 B 0.75 and Ni 50 Mn 35 In 14.5 B 0.5 , respectively. The temperature dependence of the electrical resistivity does not corresponded with the Mooij correlation. The magnetoresistance is negative with a narrow negative peak at the martensitic transition. Normal and anomalous Hall effect coefficients were determined by fitting the field dependences of the Hall resistivity using magnetization data. The coefficients of the normal Hall effect for both compositions were found to decrease with temperature from positive values in the austenite to negative values in the martensite phase. None of the known correlations between the anomalous Hall effect coefficient and resistivity were satisfied. Significant changes in the values of the anomalous Hall coefficients during the martensitic transformation are explained by the difference in spin-up and spin-down state occupations in the martensite and austenite phases. First-principles calculations of the electronic structures confirm this explanation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS2018

Vertical Drop Test and Simulation of a Fokker F-28 Fuselage Section

In March 2017, a vertical drop test of a 3.048-m(10-ft) section of a Fokker F-28 aircraft was conducted as a part of a joint NASA/FAA effort to investigate the performance of transport aircraft under realistic crash conditions. The section was configured with two rows of aircraft seats, in a triple-double configuration. A total of ten Anthropomorphic Test Devices (ATDs) were secured in the seats using standard seat belt restraints. The section was also configured with luggage in the cargo hold. Two hat racks were added, each with mass loading of 37.2-kg per linear meter (25-lb/ft). The drop test was performed at the Landing and Impact Research facility located at NASA Langley Research Center in Hampton, Virginia. The planned impact velocity was 9.144-m/s (360-in/s) onto soil. A second objective was to assess the capabilities of finite element simulations to predict the test response. A finite element model was developed for execution in LS-DYNA, a commercial explicit nonlinear transient dynamic code. The model contained accurate representations of the airframe structure, the hat racks and hat rack masses, the floor and seat tracks, and the luggage in the cargo hold. Concentrated masses were used to represent the inertial properties of the seats, restraints, and ATD occupants. The model was executed to generate analytical predictions of airframe responses, which were compared with test data to validate the model.

Jackson, K. E.↗

DOE OSTI2025

Coexistence of commensurate and incommensurate antiferromagnetic ground states in Co 𝑥 ⁢NbSe 2 single crystal

In Co 𝑥 ⁢NbSe 2 , crystal symmetry and cobalt site occupation drive the formation of two distinct magnetic phases. At 𝑥=1/4, the centrosymmetric structure (𝑃⁢6 3 /𝑚⁢𝑚⁢𝑐) promotes Co-Co interactions leading to the formation of an 𝐴-type antiferromagnetic structure phase with a transition temperature of 𝑇$^𝐴_𝑁$=169K. At 𝑥=1/3, the noncentrosymmetric structure (𝑃⁢6 3 ⁢22) induces a lower-temperature magnetic phase with 𝑇$^S_𝑁$=28K. We report the coexistence of both substructures within a superlattice, with a nuclear propagation vector of (1/3, 1/3, 0) relative to the host lattice. Single crystals of Co 0.28 ⁢NbSe 2 exhibit both magnetic transitions, with 𝑇$^𝐴_𝑁$ corresponding to the 𝑥∼1/4 phase and 𝑇$^S_𝑁$ corresponding to the 𝑥∼1/3 phase. Magnetic susceptibility and specific heat measurements confirm these transitions, although only the high-temperature 𝑇$^𝐴_𝑁$ phase significantly affects resistivity. We successfully isolate each phase in powder samples, while single crystals with an intercalation ratio of 𝑥=0.28 display the coexistence of both phases in a single sample. Using single-crystal neutron diffraction, we solved the magnetic structure of the high-temperature centrosymmetric phase (𝑇$^𝐴_𝑁$), and neutron powder diffraction revealed the double-𝑞 magnetic structure of the low-temperature noncentrosymmetric phase (𝑇$^S_𝑁$).

RKKY interaction↗

DOE OSTI2026

Degenerate coupled-cluster theory

A size-extensive, converging, black-box, ab initio coupled-cluster (ΔCC) ansatz is introduced that computes the energies and wave functions of states from any degenerate or nondegenerate Slater-determinant references with any numbers of α- and β-spin electrons, any patterns of orbital occupancy, any spin multiplicities, and any spatial symmetries. For a nondegenerate reference, it reduces to the single-reference coupled-cluster ansatz. For a degenerate multireference, it is a natural coupled-cluster extension of degenerate Møller–Plesset perturbation (ΔMP) theory. For ionized and electron-attached references, it is a coupled-cluster Green’s function, although the present theory is convergent toward the full-configuration-interaction limits, while the Feynman–Dyson many-body Green’s function (MBGF) theory generally is not. Its single-excitation instance is a projection Hartree–Fock theory as per the Thouless theorem, which may be useful for core ionizations, high-spin states, and possibly electron affinities. Additionally, a new multireference coupled-cluster theory for a general model space is developed. This quasidegenerate coupled-cluster (QCC) theory is exactly converging, but not black-box, and intended for strong correlation. Determinant-based, general-order algorithms of ΔCC and QCC theories are implemented and compared with configuration-interaction (CI) and equation-of-motion coupled-cluster (EOM-CC) theories through octuple excitations and with ΔMP and MBGF theories up to the nineteenth order. An algebraic, optimal-scaling algorithm of the ΔCC theory is computer-synthesized at the levels of single excitations (ΔCCS) and of single and double excitations (ΔCCSD). As a result, the order of performance is QCC ≈ ΔCC > EOM-CC > CI at the same order or QCC ≈ ΔCC > ΔMP > MBGF at the same cost scaling.

Hirata, So [University of Illinois at Urbana-Champ↗