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DOE OSTI2021

Stochastically estimated covariance matrices for independent and cumulative fission yields in the ENDF/B-VIII.0 and JEFF-3.3 evaluations

A Monte-Carlo method for the generation of correlation and covariance matrices for independent and cumulative fission yields has been developed. The method uses a constrained Monte-Carlo resampling structure in order to vary evaluated fission yield libraries in a way that meets basic conservation principles. This results in the generation of correlation/covariance matrices with limited model bias and uncertainty; the matrices are primarily reflective of the evaluated fission yield uncertainties and correlations that arise from the evaluation process. This method has been applied to generate correlation and covariance matrices for all of the fissioning systems of the ENDF/B-VIII.0 and JEFF-3.3 evaluations, marking the first time such matrices have been generated for all of these systems. These covariance matrices have been published online for immediate public use. These correlation and covariance matrices can be used to improve uncertainty estimation in calculations of reactor antineutrino emission rates, decay heat problems, and nuclear forensics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Cumulant methods for electron-phonon problems. II. The self-consistent cumulant expansion

Here in this paper we present a self-consistent cumulant expansion (SC-CE) and investigate its accuracy for the one-dimensional Holstein model with and without phonon dispersion. We show that for finite lattice sizes, the numerical integration of the SC-CE equations becomes unstable at long times. This defect is partially ameliorated when studying systems in the thermodynamic limit, enabling the demonstration that the SC-CE corrects many deficits of the standard perturbative CE in the (nondispersive) Holstein model. The natural phonon damping that arises in the more realistic dispersed Holstein model renders the SC-CE stable, allowing for a complete assessment of the method. Here, we find that self-consistency dramatically corrects many of the failures found in the perturbative CE, but also introduces some unphysical features. Finally, we comment on the potential use of SC-CE as a tool for calculating Green's functions in generic many-body problems.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Conservation of migration area by transport cross sections using Cumulative Migration Method in deterministic heterogeneous reactor transport analysis

Not provided.

Nuclear Science & Technology↗

DOE OSTI2020

HarDWR - Cumulative Water Rights Curves

A dataset within the Harmonized Database of Western U.S. Water Rights (HarDWR). For a detailed description of the database, please see the meta-record v2.0. Changelog v2.0 - Recalculated based on Harmonized Water Rights Records v2.0 sourced from WestDAAT - Added "Unspecified" was a water source category, and files associated with this category v1.01 - Updated the names of each file with an ID number less than 3 digits to include leading 0s v1.0 - Initial public release Description This product an updated version of the database used as input to the WBM model (Grogan et al. in review; Grogan et al. 2022), and is the result of the step creating cumulative water rights curves described in Lisk et al. (2024). This database contains 2,667 individual .csv files, three for each Water Management Area (WMA) in the 11-state region. File Naming WMA_[###]_[X]W.csv, where [###] is the unique identifier for each WMA, and [X] is either "S" for surface water rights, "G" for groundwater rights, or "U" for unspecified. Column headers in each file: Year: the priority date year CUML: the total cumulative water rights allocated up to this priority date year (ft3s-1) Irrigation: The percent of cumulative water rights allocated to the Irrigation category up to this priority date year (%) Domestic: The percent of cumulative water rights allocated to the Domestic category up to this priority date year (%) Livestock: The percent of cumulative water rights allocated to the Livestock category up to this priority date year (%) Fish: The percent of cumulative water rights allocated to the Fish category up to this priority date year (%) Industrial: The percent of cumulative water rights allocated to the Industrial category up to this priority date year (%) Environmental: The percent of cumulative water rights allocated to the Environmental category up to this priority date year (%) Other: The percent of cumulative water rights allocated to the Other category up to this priority date year (%) In addition to the database files, there is a companion .csv file, called stateWMAs_ID.csv. The main purpose of this file is to provide the means of translating between the [###] unique identifier and the various other id of the WMA the file is attached to. This translation file has five columns, which are: basinNum: The official state given alpha-numeric identifier of the WMA basinName: the state provided English name of the area, where applicable state: the state name uniID: a unique identifier we created by concatenating the state name, and underscore, and the state numerical ID ID: a unique numeric identifier we created as a requirement for the files to be used within WBM (Grogan et al. in review) For those whom may be interested in exploring our code more in depth, we are also making available an internal data file for convenience. The file is in .RData format and contains everything described above as well as some minor additional objects used within the code calculating the cumulative curves. For completeness, here is a detailed description of the various objects which can be found within the .RData file: states: A character vector containing the state names for those states in the study region. More importantly, the index of the state name is also the index in which that state's data can be found in the various following list objects. For example, if California is the second index in this object, the data for California will also be in the second index for each accompanying list. wmasRightsPersGrd: A list of nested lists of data frames. Each state has one entry in the top level list and consist of a list with one data frame per WMA. The data frames in this object are the same as the above described .csv files, specifically for groundwater. wmasRightsPersSur: A list of nested lists of data frames. Each state has one entry in the top level list and consist of a list with one data frame per WMA. The data frames in this object are the same as the above described .csv files, specifically for surface water. wmasRightsPersUnsp: A list of nested lists of data frames. Each state has one entry in the top level list and consist of a list with one data frame per WMA. The data frames in this object are the same as the above described .csv files, specifically for water from an unspecified source. wmasRightsTotsGrd: A list of nested lists of data frames. Each state has one entry in the top level list and consist of a list with one data frame per WMA. The values in the data frames of this object would be the equivalent to multiplying the CUML column by the sector percentage columns to create the sector total ft3s-1, specifically for groundwater. This object is provided for convenience to check out original total values, if desired. wmasRightsTotsSur: A list of nested lists of data frames. Each state has one entry in the top level list and consist of a list with one data frame per WMA. The values in the data frames of this object would be the equivalent to multiplying the CUML column by the sector percentage columns to create the sector total ft3s-1, specifically for surface water. This object is provided for convenience to check out original total values, if desired. wmasRightsTotsUnsp: A list of nested lists of data frames. Each state has one entry in the top level list and consist of a list with one data frame per WMA. The values in the data frames of this object would be the equivalent to multiplying the CUML column by the sector percentage columns to create the sector total ft3s-1, specifically for water from an unspecified source. This object is provided for convenience to check out original total values, if desired. wmaIDByState: A list of data frames which contain the by state allocation by WMA matrix. There is a matrix for each state in a different data frame within the object.

Economics↗

DOE OSTI2023

HarDWR - Cumulative Water Rights Curves

For a detailed description of the database of which this record is only one part, please see the HarDWR meta-record. This product is the dataset used as input to the WBM model (Grogan et al., in review; Grogan et al. 2022), and is the result of the step creating cumulative water rights curves described in Lisk et al. (submission pending). This database contains 1,744 individual .csv files, two for each Water Management Area (WMA; see here) in the 11-state region. File naming convention: WMA_[###]_[X]W.csv, where [###] is the unique identifier for each WMA, and [X] is either S for surface water rights, or G for groundwater rights. Column headers in each file: Year: the priority date year CUML: the total cumulative water rights allocated up to this priority date year (ft3s-1) Irrigation: The percent of cumulative water rights allocated to the Irrigation category up to this priority date year (%) Domestic: The percent of cumulative water rights allocated to the Domestic category up to this priority date year (%) Livestock: The percent of cumulative water rights allocated to the Livestock category up to this priority date year (%) Fish: The percent of cumulative water rights allocated to the Fish category up to this priority date year (%) Industrial: The percent of cumulative water rights allocated to the Industrial category up to this priority date year (%) Environmental: The percent of cumulative water rights allocated to the Environmental category up to this priority date year (%) Other: The percent of cumulative water rights allocated to the Other category up to this priority date year (%) In addition to the database files, there is a companion .csv file, called stateWMAs_ID.csv. The main purpose of this file is to provide the means of translating between the ### unique identifier and the various other id of the WMA the file is attached to. This translation file has five columns, which are: basinNum: The official state given alpha-numeric identifier of the WMA basinName: the state provided English name of the area, where applicable state: the state name uniID: a unique identifier we created by concatenating the state name, and underscore, and the state numerical ID ID: a unique numeric identifier we created as a requirement for the files to be used within WBM (Grogan et al., in review)

Economics↗

DOE OSTI2024

HarDWR - Cumulative Water Rights Curves

Economics↗

DOE OSTI2026

High-order cumulants and correlation functions near the critical point from molecular dynamics

We present a systematic investigation of particle-number fluctuations in the crossover region near the critical end point of a first-order phase transition using molecular dynamics simulations of the classical Lennard-Jones fluid. We extend our prior studies to third- and fourth-order cumulants in both coordinate- and momentum-space acceptances and integrated correlation functions (factorial cumulants). We find that, even near the critical point, non-Gaussian cumulants equilibrate on timescales comparable to those of the second-order cumulants, but show stronger finite-size effects. The presence of interactions and of the critical point leads to strong deviations of the cumulants from the ideal-gas baseline in coordinate space; these deviations are expected to persist in momentum space in the presence of collective expansion. In particular, the kurtosis becomes strongly negative, κσ 2 ≪ − 1 , on the crossover side of the critical point. However, this signal is significantly diluted once an efficiency cut used to distinguish protons from baryons is applied, leading to |κσ 2 | ≲ 1 even in the presence of the critical point. We discuss our results in the context of ongoing measurements of proton-number cumulants in heavy-ion collisions in RHIC-BES-II.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Equation-of-Motion Coupled-Cluster Cumulant Green’s Function for Excited States and X-ray Spectra

Green’s function methods within many-body perturbation theory provide a general framework for treating electronic correlations in excited states and spectra. Conventional methods using the Dyson equation or the cumulant expansion are typically based on the GW self-energy approximation. In order to extend this approximation in molecular systems, a non-perturbative real-time coupled-cluster cumulant Green’s function approach has been introduced, where the cumulant is obtained as the solution to a set of coupled first order, non-linear differential equations. This approach naturally includes non-linear corrections to conventional cumulant Green’s function techniques where the cumulant is linear in the GW self-energy. The method yields the spectral function associated with the core Green’s function, which is directly related to the x-ray photoemission spectra (XPS) of molecular systems. The approach also yields very good results for binding energies and satellite excitations. The x-ray absorption spectrum (XAS) is then obtained as a convolution of the core spectral function and an effective one-body absorption spectrum. Here this approach is extended to include the full coupled-cluster-singles (CCS) core Green’s function by including the complete form of the non-linear contributions to the cumulant as well as all single, double, and triple cluster excitations in the CC amplitude equations. This approach naturally builds in orthogonality and shake-up effects analogous to those in the Mahan-Noizeres-de Dominicis edge singularity corrections that enhance the XAS near the edge. Themethod is illustrated for the XPS and XAS of NH 3 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Assessing the cumulative effects of nearshore habitat restoration actions for multiple populations of juvenile salmon in Whidbey Basin, Washington: foundation and approach for synthesis and evaluation

Ecosystem restoration is a common tool for re-establishing ecosystem processes, structures, and functions to improve biodiversity and services in coastal and estuarine ecosystems. In the Salish Sea, salmon habitats have been fragmented, reduced in size, and diminished in quality, and the ecosystem processes that form and sustain these habitats have been degraded and disrupted as well. This loss is especially prevalent in estuaries, where up to 90% of former salmon habitat has been lost or compromised. Salmon species are integral to the identities and cultures of people in the Pacific Northwest, yet salmon abundances remain at historic lows, especially in urbanized areas. Recent investments in restoration are creating rearing habitat and repairing lost ecosystem function. However, restoration efforts in this region have largely proceeded at the site scale, with less attention to big-picture thinking regarding how restoration will effectively recover degraded or lost habitats for target species. As a result, no landscape-scale evaluation program exists, and the cumulative benefits of multiple interventions are unknown. We describe innovative methods for science synthesis related to the evaluation of cumulative effects of ecosystem restoration for Pacific salmon, using years of existing, but disparate data. Building from previous work on cumulative effects evaluation and incorporating a hierarchy of hypotheses approach, we propose using causal inference across numerous hypotheses in a framework to assess the cumulative benefits to Pacific salmon from multiple estuarine restoration projects. We present the framework as a method that can be used to address many complex questions and provide examples from the Salish Sea where the approach is being implemented. The framework draws on science synthesis from numerous fields and uses a hierarchy of hypotheses, causal analysis at multiple scales, and a new hierarchy of synthesis for assessing multiple lines of evidence documenting restoration effects on Pacific salmon. We propose causal inference to synthesize dissimilar data streams, in our case, to identify various manifestations of cumulative effects of restoration and benefits to salmon, and to further inform restoration and recovery planning. A unifying framework would allow for the detection of thresholds at which restoration provides measurable improvement and would greatly advance understanding of the effects of restoration on ecosystems.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

US energy system transitions under cumulative emissions budgets

Cumulative emissions budgets are increasingly being used by decision makers and analysts to understand emissions reductions and associated transitions in the context of long-term goals such as limiting global mean temperature increase over the century to 1.5 or 2°C (IPCC, 2014). While previous studies have explored the implications of cumulative emissions budgets for the global economy, few studies have conducted regional and national-level analyses (Iyer et al., 2015; Riahi et al., 2015). This paper explores cumulative emissions budgets through 2050 consistent with the 1.5 and 2°C long-term temperature goals in the context of the United States. We employ a state-level model of the United States embedded within a global human-Earth system model (GCAM-USA) to study the implications of such budgets for the U.S. energy system (Iyer et al., 2017a; Iyer et al., 2017b). Our results show that achieving the stringent cumulative emissions budgets entails accelerated deployment of energy conserving technology, almost complete decarbonization of the power sector and increased electrification of buildings and industrial end-use sectors and decarbonization of transport employing a combination of electrification and the substitution of bioenergy for fossil fuels by the mid-century. We also find substantial state-level differences in the relative roles of these decarbonization strategies. Furthermore, our results highlight that increased ambition in the near-term will be valuable in setting the stage for smoother transformations in the future to achieve stringent cumulative emissions budgets consistent with long-term temperature goals established by the international community.

Feijoo, Felipe↗

DOE OSTI2024

Collision-energy dependence of deuteron cumulants and proton-deuteron correlations in Au+Au collisions at RHIC

We report the first measurements of cumulants, up to 4th order, of deuteron number distributions and proton-deuteron correlations in Au+Au collisions recorded by the STAR experiment in phase-I of Beam Energy Scan (BES) program at the Relativistic Heavy Ion Collider. Deuteron cumulants, their ratios, and proton-deuteron mixed cumulants are presented for different collision centralities covering a range of center-of-mass energy per nucleon pair $\sqrt{s_{NN}} = 7.7$ to 200 GeV. It is found that the cumulant ratios at lower collision energies favor a canonical ensemble over a grand canonical ensemble in thermal models. An anti-correlation between proton and deuteron multiplicity is observed across all collision energies and centralities, consistent with the expectation from global baryon number conservation. The UrQMD model coupled with a phase-space coalescence mechanism qualitatively reproduces the collision-energy dependence of cumulant ratios and proton-deuteron correlations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Nonlinear spectroscopy in the condensed phase: The role of Duschinsky rotations and third order cumulant contributions

First-principles modeling of nonlinear optical spectra in the condensed phase is highly challenging because both environment and vibronic interactions can play a large role in determining spectral shapes and excited state dynamics. In this work, we compute two dimensional electronic spectroscopy (2DES) signals based on a cumulant expansion of the energy gap fluctuation operator, with specific focus on analyzing mode mixing effects introduced by the Duschinsky rotation and the role of the third order term in the cumulant expansion for both model and realistic condensed phase systems. We show that for a harmonic model system, the third order cumulant correction captures effects introduced by a mismatch in curvatures of ground and excited state potential energy surfaces, as well as effects of mode mixing. We also demonstrate that 2DES signals can be accurately reconstructed from purely classical correlation functions using quantum correction factors. We then compute nonlinear optical spectra for the Nile red and methylene blue chromophores in solution, assessing the third order cumulant contribution for realistic systems. We show that the third order cumulant correction is strongly dependent on the treatment of the solvent environment, revealing the interplay between environmental polarization and the electronic-vibrational coupling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Multiparticle cumulant mapping for Coulomb explosion imaging: Calculations and algorithm

We present a versatile cumulant mapping algorithm for analyzing correlated particle emission, offering insights into complex electronic and nuclear dynamics. Recently, we have demonstrated the use of cumulant mapping to extract information-rich correlations between the momenta of multiple fragments produced in Coulomb explosion imaging experiments [C. Cheng et al., Phys. Rev. Lett. 130, 093001 (2023)]. We define cumulant mapping in terms of histograms, enabling fast computation of linear (additive) observables. However, applying the same algorithm to nonlinear (nonadditive) observables poses challenges, as the computation time of conventional estimators scales nonlinearly with data size. To overcome this, we develop estimators and an accompanying algorithm to enable computationally efficient estimation of the cumulant of interest. Comparisons of computation times and signal-to-noise ratios reveal the superior performance of our approach. This method is demonstrated on the (D+, D+, C+, O+) dissociation channel of CD 2 ⁢O 4+ produced in a strong-field ionization experiment. Additionally, Poisson statistics are used to simulate the two methods and provide insights into the efficiency of our algorithm. The proposed methodology unlocks efficient computation of cumulant mapping for a broader range of complex systems and observables, such as the laser pulse dependence of ionization dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

New proxies for second-order cumulants of conserved charges in heavy-ion collisions within the EPOS4 framework

Proxies for cumulants of baryon number 𝐵, electric charge 𝑄, and strangeness 𝑆 are usually measured in heavy-ion collisions via moments of net-number distribution of given hadronic species. Since these cumulants of conserved charges are expected to be sensitive to the existence of a critical point in the phase diagram of nuclear matter, it is crucial to ensure that the proxies used as substitutes are as close to them as possible. Hence, we use the EPOS 4 framework to generate Au + Au collisions at several collision energies of the BNL Relativistic Heavy Ion Collider beam energy scan. We compute second-order net cumulants of 𝜋, 𝐾, and 𝑝, for which experimental data have been published as well as the corresponding conserved charge cumulants. We then compare them with proxies, defined in previous lattice QCD and hadron resonance gas model studies, which are shown to reproduce more accurately their associated conserved charge cumulants. We investigate the impact of hadronic rescatterings occurring in the late evolution of the system on these quantities, as well as the amount of signal actually originating from the bulk medium which endures a phase transition.

Physics↗

DOE OSTI2023

Update of the Cesium-136 Cumulative Fission Yields at Multiple Neutron Energies

Nuclear data is foundational to several fields, including nuclear forensics. Nuclear forensics investigations of fission events, relies heavily on the cumulative fission yields, however several highly useful fission products suffer from very poor nuclear data including cumulative fission yields or associated uncertainties in that value. Cesium-136 is a highly relevant example of this issue, where the cumulative fission yield may be accurate but its uncertainty high enough to preclude its usefulness. In this work we evaluate and calculate an updated cumulative fission yield for 136 Cs for 235 U, 238 U, and 239 Pu at multiple neutron energies or sources using data obtained from irradiation campaigns. In all cases these newly determined cumulative fission yields provided small changes to the actual fission yields but had dramatic improvements to the uncertainty in those yields. These improvements in uncertainty will enable nuclear forensics end users to use 136 Cs data with more confidence.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Applying cumulative effects to strategically advance large-scale ecosystem restoration

Programs restoring large terrestrial-aquatic ecosystems are expected to increase in area and number over the next decade. Factors ensuring long-term effectiveness at the program scale differ from those at the individual restoration project scale, necessitating a new synthesis. Here we contextualize hydrological, geomorphological, and biological effects of large-scale ecosystem restoration activities within a cumulative-effects paradigm. Evidence of eight modes of cumulative effects benefiting species and ecosystems was elucidated by reviewing restoration efforts in the greater Florida Everglades, Gulf Coast, lower Columbia River and estuary, Puget Sound estuary, Missouri River, northeastern coastal states, San Francisco Bay and Sacramento Delta. Additive and nonlinear cumulative effects of interacting restoration projects propagated across landscape and regional geographic scales, and throughout trophic levels, affecting population structures. Applying a cumulative-effects paradigm to planning, implementing, and evaluating large-scale restoration will avoid countervailing effects and capitalize on positive feedback, advancing evidence-based programs to recover priority species and ecosystems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green’s functions

In this paper, we analyze the properties of the recently proposed real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green’s function approach [Rehr et al., J. Chem. Phys. 152, 174113 (2020)]. We specifically focus on identifying the limitations of the original time-dependent coupled cluster (TDCC) ansatz and propose an enhanced double TDCC ansatz, ensuring the exactness in the expansion limit. In addition, we introduce a practical cluster-analysis-based approach for characterizing the peaks in the computed spectral function from the RT-EOM-CC cumulant Green’s function approach, which is particularly useful for the assignments of satellite peaks when many-body effects dominate the spectra. Our preliminary numerical tests focus on reproducing, approximating, and characterizing the exact impurity Green’s function of the three-site and four-site single impurity Anderson models using the RT-EOM-CC cumulant Green’s function approach. The numerical tests allow us to have a direct comparison between the RT-EOM-CC cumulant Green’s function approach and other Green’s function approaches in the numerical exact limit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Cumulants of multiple conserved charges and global conservation laws

We analyze the behavior of cumulants of conserved charges in a subvolume of a thermal system with exact global conservation laws by extending a recently developed subensemble acceptance method (SAM) to multiple conserved charges. Explicit expressions for all diagonal and off-diagonal cumulants up to sixth order that relate them to the grand canonical susceptibilities are obtained. The derivation is presented for an arbitrary equation of state with an arbitrary number of different conserved charges. The global conservation effects cancel out in any ratio of two second order cumulants, in any ratio of two third order cumulants, as well as in a ratio of strongly intensive measures Σ and Δ involving any two conserved charges, making all these quantities particularly suitable for theory-to-experiment comparisons in heavy-ion collisions. We also show that the same cancellation occurs in correlators of a conserved charge, like the electric charge, with any non-conserved quantity such as net proton or net kaon number. The main results of the SAM are illustrated in the framework of the hadron resonance gas model. We also elucidate how net-proton and net-Λ fluctuations are affected by conservation of electric charge and strangeness in addition to baryon number.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗