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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

From closed shells to open shells: Coupled-cluster calculations of atomic nuclei

Coupled-cluster theory is a powerful tool for first-principles calculations of atomic nuclei, enabling accurate predictions of nuclear observables across the Segrè chart. While coupled-cluster computations are especially efficient at shell closures, extensions have been developed to tackle open-shell nuclei, by exploiting the equation-of-motion method or by expanding the coupled-cluster wave function on top of a symmetry-breaking (either deformed or superfluid) reference state. In this study, we provide a comprehensive comparison of these different formulations applied to the calcium and nickel isotopes using nuclear two-and three-body interactions from chiral effective field theory. Here, based on ground-state energies, two-neutron separation energies, and two-neutron shell gaps, different coupled-cluster computations—based on symmetry-broken reference states and equationof-motion techniques— offer consistent descriptions of bulk properties across medium-mass isotopic chains.

Marino, Francesco [Johannes Gutenberg-Universität ↗
NASA NTRS1974

Evaluation of atomic constants for optical radiation, volume 2

Various atomic constant for 23 elements from helium to mercury were computed and are presented in tables. The data given for each element start with the element name, its atomic number, its ionic state, and the designation and series limit for each parent configuration. This is followed by information on the energy level, parent configuration, and designation for each term available to the program. The matrix elements subtables are ordered by the sequence numbers, which represent the initial and final levels of the transitions. Each subtable gives the following: configuration of the core or parent, designation and energy level for the reference state, effective principal quantum number, energy of the series limit, value of the matrix element for the reference state interacting with itself, and sum of all of the dipole matrix elements listed in the subtable. Dipole and quadrupole interaction data are also given.

Kylstra, C. D.↗
NASA NTRS1990

A diagnostic for denitrification in the winter polar stratospheres

The pairwise correlation of NO(y) and N2O data from the Southern and Northern Hemispheres is presented. Both data sets show a linear correlation region, defined as a reference state, and regions of denitrification where the correlation breaks down. Using two-dimensional photochemical model simulations of the atmosphere, a similar linear correlation is found between NO(y) and N2O, thereby establishing a theoretical framework for the reference state. This general approach, which can be extended to other pairs of molecules, should prove to be powerful in further comparisons of aircraft data with numerical models.

Fahey, D. W.↗
DOE OSTI2023

Learning perturbation-inducible cell states from observability analysis of transcriptome dynamics

Abstract A major challenge in biotechnology and biomanufacturing is the identification of a set of biomarkers for perturbations and metabolites of interest. Here, we develop a data-driven, transcriptome-wide approach to rank perturbation-inducible genes from time-series RNA sequencing data for the discovery of analyte-responsive promoters. This provides a set of biomarkers that act as a proxy for the transcriptional state referred to as cell state. We construct low-dimensional models of gene expression dynamics and rank genes by their ability to capture the perturbation-specific cell state using a novel observability analysis. Using this ranking, we extract 15 analyte-responsive promoters for the organophosphate malathion in the underutilized host organism Pseudomonas fluorescens SBW25. We develop synthetic genetic reporters from each analyte-responsive promoter and characterize their response to malathion. Furthermore, we enhance malathion reporting through the aggregation of the response of individual reporters with a synthetic consortium approach, and we exemplify the library’s ability to be useful outside the lab by detecting malathion in the environment. The engineered host cell, a living malathion sensor, can be optimized for use in environmental diagnostics while the developed machine learning tool can be applied to discover perturbation-inducible gene expression systems in the compendium of host organisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Managing Solar Photovoltaic Integration in the Western United States Appendix: Reference and High Solar Photovoltaic Scenarios for Three Regions [Slides]

This slide deck is an appendix to a paper series that examines potential challenges related to planning future power systems with higher solar photovoltaic (PV) penetrations. The series uses the western U.S. power system for these investigations because it is a region the authors and their colleagues have already extensively studied. We are therefore well-suited to analyze even higher PV penetrations and then examine the results in multiple models to determine whether our current approaches are missing key details that only emerge at higher PV penetrations. This deck details the systems underlying those analyses and how they were modeled using the Resource Planning Model (RPM), a capacity expansion modeling tool. We examine both Western Interconnection-wide and regional results for three regions in the Western U.S. with significantly different existing power systems and connections to neighboring regions; this provides a more balanced picture as to how power systems with high PV penetration might emerge in different contexts and what the resulting grid challenges, if any, might be.

14 SOLAR ENERGY↗
NASA NTRS2020

Feeding Ten Billion People Is Possible Within Four Terrestrial Planetary Boundaries

Global agriculture puts heavy pressure on planetary boundaries, posing the challenge to achieve future food security without compromising Earth system resilience. On the basis of process-detailed, spatially explicit representation of four interlinked planetary boundaries (biosphere integrity, land-system change, freshwater use, nitrogen flows) and agricultural systems in an internally consistent model framework, we here show that almost half of current global food production depends on planetary boundary transgressions. Hotspot regions, mainly in Asia, even face simultaneous transgression of multiple underlying local boundaries. If these boundaries were strictly respected, the present food system could provide a balanced diet (2,355 kcal per capita per day) for 3.4 billion people only. However, as we also demonstrate, transformation towards more sustainable production and consumption patterns could support 10.2 billion people within the planetary boundaries analysed. Key prerequisites are spatially redistributed cropland, improved water–nutrient management, food waste reduction and dietary changes. Adoption of the Sustainable Development Goals by all nations in 2015 is the first ever commitment to a world development path that safeguards the stability of the Earth system as a prerequisite for meeting universal human standards1. The longstanding challenge of achieving food security through sustainable agriculture is particularly acute in this context as world agriculture is a leading cause for the current transgressions of multiple planetary boundaries (PBs) globally and regionally2–5. The PB framework is a comprehensive scientific attempt to synoptically define our planet’s biogeophysical limits to anthropogenic interference. It suggests bounds to nine interacting processes that together delineate a Holocene-like Earth system state. The Holocene is chosen as the reference state as it is the only period known to provide a safe operating space for a world population of several billion people, and according to a precautionary principle, the PBs are set in sufficient distance from processes that may critically undermine Earth system resilience and global sustainability. A challenging question, thus, is whether human development goals such as food security can be met while maintaining multiple PBs along with their subglobal manifestations. Further PB transgressions could jeopardize the chances of providing sufficient food for a world population projected to be wealthier and reach >9 billion by 2050. This conundrum portrays a tradeoff between Earth’s biophysical carrying capacity and humankind’s rising food demand, calling in response for radical rethinking of food production and consumption patterns6–9. Yield gap closures, avoidance of excessive input use, shifts towards less resource-demanding diets, food waste reductions and efficient international trade are crucial options for sustainably increasing the food supply10–15. For example, enhancing water-use efficiency on irrigated and rain-fed farms can triple or quadruple crop yields in low-performing systems, suggesting possible global gains of >20% (ref. 16). Even higher gains appear feasible through globally optimized configurations of the land-use pattern17, and cutting food losses by half could generate food for another billion people18. Thus, collective large-scale implementation of such options could sustain food for a further growing world population19. Yet achieving this within a safe operating space as defined by PBs requires not only a halt to but actually a reversal of existing PB transgressions. Previous studies suggest that such a reconciliation might be possible, but these were based on aggregate representations of PBs (not accounting for the spatial patterns of limits, transgressions and interactions) or considered only one boundary in isolation17,20–23. Here, we systematically quantify to what extent current food production depends on local to global transgressions of the PBs for biosphere integrity, land-system change, freshwater use and nitrogen (N) flows, along with the potential of a range of solutions to avoid these transgressions and still increase food supply (Table 1). To this end, we configured an internally consistent process-based model of the terrestrial biosphere including agriculture (LPJmL) with multiple spatially distributed PBs and their interactions. LPJmL is among the longest-established and best-evaluated biosphere models, showing robust performance regarding simulation of, for example, carbon, water and crop yield dynamics (Supplementary Figs. 1 and 2 and Supplementary Table 1; see ref. 24 for a comprehensive benchmarking and Supplementary Methods for more detail on model evaluations). In principle following established definitions4, we refine the computation of some PBs with respect to their regional patterns and interactions (Methods), providing globally gridded precautionary limits to human interference with the Earth system at a level of great detail. In particular, we account for the evidence that many PBs need to be represented spatially explicitly4 to cover their

Gerten, Dieter↗
DOE OSTI2023

Auger spectroscopy beyond the ultra-short core-hole relaxation time approximation

Abstract We present a time-dependent computational approach to study Auger electron spectroscopy (AES) beyond the ultra-short core-hole relaxation time approximation and, as a test case, we apply it to the paradigmatic example of a one-dimensional Mott insulator represented by a half-filled Hubbard chain. The Auger spectrum is usually calculated by assuming that, after the creation of a core-hole, the system thermalizes almost instantaneously. This leads to a relatively simple analytical expression that uses the ground-state with a core-hole as a reference state and ignores all the transient dynamics related to the screening of the core-hole. In this picture, the response of the system can be associated to the pair spectral function. On the other hand, in our numerical calculations, the core hole is created by a light pulse, allowing one to study the transient dynamics of the system in terms of the pulse duration and in the non-perturbative regime. Time-dependent density matrix renormalization group calculations reveal that the relaxation process involves the creation of a polarization cloud of doublon excitations that have an effect similar to photo-doping. As a consequence, there is a leak of spectral weight to higher energies into what otherwise would be the Mott gap. For longer pulses, these excited states, mostly comprised of doublons, can dominate the spectrum. By changing the duration of the light-pulse, the entire screening process can be resolved in time.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons

We introduce a multireference selected quantum Krylov (MRSQK) algorithm suitable for quantum simulation of many-body problems. MRSQK is a low-cost alternative to the quantum phase estimation algorithm that generates a target state as a linear combination of non-orthogonal Krylov basis states. This basis is constructed from a set of reference states via real-time evolution; thus, avoiding the numerical optimization of parameters. An efficient algorithm for the evaluation of the off-diagonal matrix elements of the overlap and Hamiltonian matrices is discussed and a selection procedure is introduced to identify a basis of orthogonal references that ameliorates the linear dependency problem. Preliminary benchmarks on linear H 6 , H 8 , and BeH 2 indicate that MRSQK can predict the energy of these systems accurately using very compact Krylov bases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2002

Profile-Following Entry Guidance Using Linear Quadratic Regulator Theory

This paper describes one of the entry guidance concepts that is currently being tested as part of Marshall Space Flight Center's Advance Guidance and Control Project. The algorithm is of the reference profile tracking type. The reference profile consists of the reference states, range-to-go, altitude, and flight path angle, and reference controls, bank angle and angle of attack, versus energy. A linear control law using state feedback is used with energy-scheduled gains. The gains are obtained offline using Matlab's steady state linear quadratic regulator function. Lateral trajectory control is effected by performing periodic bank sign reversals based on a heading error corridor. A description and results of the AG&C test cases on which it has been tested are given. Although it is not anticipated that the algorithm will be quite as robust as algorithms with onboard trajectory re-generation capability, the results nevertheless show it to be very robust with respect to varying initial conditions and works satisfactorily even for entries from widely different orbits than that of the reference profile. Moreover, the commanded bank and angle of attack histories are very smooth, making it easier for the attitude control system to implement the guidance commands. Finally, results indicate that the guidance gains are more or less trajectory-independent which is a potentially useful property.

Dukeman, Greg A.↗
DOE OSTI2021

Low-temperature breakdown of many-body perturbation theory for thermodynamics

It is shown analytically and numerically that the finite-temperature many-body perturbation theory in the grand canonical ensemble has zero radius of convergence at zero temperature when the energy ordering or degree of degeneracy for the ground state changes with the perturbation strength. When the degeneracy of the reference state is partially or fully lifted at the first-order Hirschfelder-Certain degenerate perturbation theory, the grand potential and internal energy diverge as T → 0. Contrary to earlier suggestions of renormalizability by the chemical potential μ, this nonconvergence, first suspected by W. Kohn and J. M. Luttinger, is caused by the nonanalytic nature of the Boltzmann factor e –E/k e T at T = 0, also plaguing the canonical ensemble, which does not involve chemical potential. The finding reveals a fundamental flaw in perturbation theory, which is deeply rooted in the mathematical limitation of power-series expansions and is unlikely to be removed within its framework.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Coupled-cluster theory for strong entanglement in nuclei

Atomic nuclei can exhibit shape coexistence and multireference physics that enters in their ground states, and accurately capturing the ensuing correlations and entanglement is challenging. Here, we address this problem by applying single-reference coupled-cluster theory based on spherical and deformed reference states and the tailored coupled-cluster method. The latter combines configuration interactions to capture static correlations with coupled-cluster theory for dynamic correlations. We compute the atomic nuclei 12 C, 28 Si, and 56 Ni and find that the tailored coupled-cluster method and the single-reference approach based on a deformed Hartree-Fock state yield the most accurate results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation

The study of photochemical reaction dynamics requires accurate as well as computationally efficient electronic structure methods for the ground and excited states. While time-dependent density functional theory (TDDFT) is not able to capture static correlation, complete active space self-consistent field methods neglect much of the dynamic correlation. Hence, inexpensive methods that encompass both static and dynamic electron correlation effects are of high interest. Here, we revisit hole–hole Tamm–Dancoff approximated (hh-TDA) density functional theory for this purpose. The hh-TDA method is the hole–hole counterpart to the more established particle–particle TDA (pp-TDA) method, both of which are derived from the particle–particle random phase approximation (pp-RPA). In hh-TDA, the N-electron electronic states are obtained through double annihilations starting from a doubly anionic (N+2 electron) reference state. In this way, hh-TDA treats ground and excited states on equal footing, thus allowing for conical intersections to be correctly described. Furthermore, the treatment of dynamic correlation is introduced through the use of commonly employed density functional approximations to the exchange-correlation potential. Additionally, we show that hh-TDA is a promising candidate to efficiently treat the photochemistry of organic and biochemical systems that involve several low-lying excited states—particularly those with both low-lying ππ* and nπ* states where inclusion of dynamic correlation is essential to describe the relative energetics. In contrast to the existing literature on pp-TDA and pp-RPA, we employ a functional-dependent choice for the response kernel in pp- and hh-TDA, which closely resembles the response kernels occurring in linear response and collinear spin-flip TDDFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

Operational Approach to Generalized Coherent States

Generalized coherent states for general potentials, constructed through a controlling mechanism, can also be obtained applying on a reference state suitable operators. An explicit example is supplied.

DeMartino, Salvatore↗
DOE OSTI2022

Approximate Recovery and Relative Entropy I: General von Neumann Subalgebras

We prove the existence of a universal recovery channel that approximately recovers states on a von Neumann subalgebra when the change in relative entropy, with respect to a fixed reference state, is small. Our result is a generalization of previous results that applied to type-I von Neumann algebras by Junge at al. [arXiv:1509.07127]. We broadly follow their proof strategy but consider here arbitrary von Neumann algebras, where qualitatively new issues arise. Our results hinge on the construction of certain analytic vectors and computations/estimations of their Araki–Masuda L p norms. We comment on applications to the quantum null energy condition.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2018

The PMIP4 Contribution to CMIP6 - Part 1: Overview and Over-Arching Analysis Plan

This paper is the first of a series of four GMD (Geoscientific Model Development) papers on the PMIP4-CMIP6 (Paleoclimate Modelling Intercomparison Project - Phase 4 -- Coupled Model Intercomparison Project - Phase 6) experiments. Part 2 (Otto-Bliesner et al., 2017) gives details about the two PMIP4-CMIP6 interglacial experiments, Part 3 (Jungclaus et al., 2017) about the last millennium experiment, and Part 4 (Kageyama et al., 2017) about the Last Glacial Maximum experiment. The mid-Pliocene Warm Period experiment is part of the Pliocene Model Intercomparison Project (PlioMIP) - Phase 2, detailed in Haywood et al. (2016). The goal of the Paleoclimate Modelling Intercomparison Project (PMIP) is to understand the response of the climate system to different climate forcings for documented climatic states very different from the present and historical climates. Through comparison with observations of the environmental impact of these climate changes, or with climate reconstructions based on physical, chemical, or biological records, PMIP also addresses the issue of how well state-of-the-art numerical models simulate climate change. Climate models are usually developed using the present and historical climates as references, but climate projections show that future climates will lie well outside these conditions. Palaeoclimates very different from these reference states therefore provide stringent tests for state-of-the-art models and a way to assess whether their sensitivity to forcings is compatible with palaeoclimatic evidence. Simulations of five different periods have been designed to address the objectives of the sixth phase of the Coupled Model Intercomparison Project (CMIP6): the millennium prior to the industrial epoch (CMIP6 name: past1000); the mid-Holocene, 6000 years ago (midHolocene); the Last Glacial Maximum, 21,000 years ago (lgm); the Last Interglacial, 127,000 years ago (lig127k); and the mid-Pliocene Warm Period, 3.2 million years ago (midPliocene-eoi400). These climatic periods are well documented by palaeoclimatic and palaeoenvironmental records, with climate and environmental changes relevant for the study and projection of future climate changes. This paper describes the motivation for the choice of these periods and the design of the numerical experiments and database requests, with a focus on their novel features compared to the experiments performed in previous phases of PMIP and CMIP. It also outlines the analysis plan that takes advantage of the comparisons of the results across periods and across CMIP6 in collaboration with other MIPs.

climate↗
DOE OSTI2020

Electronic structure of the parent compound of superconducting infinite-layer nickelates

The search continues for nickel oxide-based materials with electronic properties similar to cuprate high-temperature superconductors. The recent discovery of superconductivity in the doped infinite-layer nickelate NdNiO 2 has strengthened these efforts. In this work, we use X-ray spectroscopy and density functional theory to show that the electronic structure of LaNiO 2 and NdNiO 2 , while similar to the cuprates, includes significant distinctions. Unlike cuprates, the rare-earth spacer layer in the infinite-layer nickelate supports a weakly interacting three-dimensional 5d metallic state, which hybridizes with a quasi-two-dimensional, strongly correlated state with $3d_{x^2-y^2}$ symmetry in the NiO 2 layers. Thus, the infinite-layer nickelate can be regarded as a sibling of the rare-earth intermetallics which are well known for heavy fermion behaviour, where the NiO 2 correlated layers play an analogous role to the 4f states in rare-earth heavy fermion compounds. This Kondo- or Anderson-lattice-like ‘oxide-intermetallic’ replaces the Mott insulator as the reference state from which superconductivity emerges upon doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Decomposition of high-rank factorized unitary coupled-cluster operators using ancilla and multiqubit controlled low-rank counterparts

The factorized form of the unitary coupled-cluster (UCC) approximation is one of the most promising methodologies to prepare trial states for strongly correlated systems within the variational quantum eigensolver framework. The factorized form of the UCC Ansatz can be systematically applied to a reference state to generate the desired entanglement. The difficulty associated with such an approach is the requirement of simultaneously entangling a growing number of qubits, which quickly exceeds the hardware limitations of today's quantum machines. In particular, while circuits for singles and double excitations can be performed on current hardware, higher-rank excitations require too many gate operations. In this work, we propose a set of schemes that trade off using extra qubits for a reduced gate depth to decompose high-rank UCC excitation operators into significantly lower depth circuits. These results will remain useful even when fault-tolerant machines are available to reduce the overall state-preparation circuit depth.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗