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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Optically controlled single-valley exciton doublet states with tunable internal spin structures and spin magnetization generation

Manipulating quantum states through light–matter interactions has been actively pursued in two-dimensional materials research. Significant progress has been made toward the optical control of the valley degrees of freedom in semiconducting monolayer transition-metal dichalcogenides, based on doubly degenerate excitons from their two distinct valleys in reciprocal space. Here, we introduce a type of optically controllable doubly degenerate exciton states that come from a single valley, dubbed as single-valley exciton doublet (SVXD) states. They are unique in that their constituent holes originate from the same valence band, making possible the direct optical control of the spin structure of the excited constituent electrons. Combining ab initio GW plus Bethe–Salpeter equation ( GW -BSE) calculations and a theoretical analysis method, we demonstrate such SVXD in substrate-supported monolayer bismuthene—which has been successfully grown using molecular beam epitaxy. In each of the two distinct valleys in the Brillouin zone, strong spin–orbit coupling and C 3 v symmetry lead to a pair of degenerate 1s exciton states (the SVXD states) with opposite spin configurations. Any coherent linear combinations of the SVXD in a single valley can be excited by light with a specific polarization, enabling full manipulation of their internal spin configurations. In particular, a controllable net spin magnetization can be generated through light excitation. Our findings open routes to control quantum degrees of freedom, paving the way for applications in spintronics and quantum information science.

2D materials↗
DOE OSTI2021

Theoretical study of the HCS + –H 2 van der Waals complex: potential energy surface, rovibrational bound states, and rotationally inelastic collisional cross sections

An accurate ground-state intermolecular potential energy surface (PES) was calculated for the HCS + –H 2 complex. The surface was constructed from 3023 ab initio energies, computed with explicitly correlated coupled-cluster theory, CCSD(T)-F12b, with extrapolation to the complete basis set limit (VTZ-F12/VQZ-F12). The new 4D PES was used to compute rovibrational energies, rota- tional constants, and close-coupling quantum scattering calculations at low collision energies. A symmetry-adapted Lanczos algorithm was used to variationally compute the low-lying rovibrational bound states. Rotational constants for states of two isomers were determined from the energy levels and reported in hopes of motivating experiments. The rotationally inelastic state-to-state cross sections of HCS + by collision with para- and ortho-H 2 were computed and compared, and trends and propensities are discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Non-parametric projections of the net-income distribution for all U.S. states for the Shared Socioeconomic Pathways

Abstract Income distributions are a growing area of interest in the examination of equity impacts brought on by climate change and its responses. Such impacts are especially important at subnational levels, but projections of income distributions at these levels are scarce. Here, we project U.S. state-level income distributions for the Shared Socioeconomic Pathways (SSPs). We apply a non-parametric approach, specifically a recently developed principal components algorithm to generate net income distributions for deciles across 50 U.S. states and the District of Columbia. We produce these projections to 2100 for three SSP scenarios in combination with varying projections of GDP per capita to represent a wide range of possible futures and uncertainties. In the generation of these scenarios, we also generated tax adjusted historical deciles by U.S. states, which we used for validating model performance. Our method thus produces income distributions by decile for each state, reflecting the variability in state income, population, and tax regimes. Our net income projections by decile can be used in both emissions- and impact-related research to understand distributional effects at various income levels and identify economically vulnerable populations.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Forecasting constraints on the high-z IGM thermal state from the Lyman-α forest flux autocorrelation function

ABSTRACT The autocorrelation function of the Lyman-$\alpha$ (Ly $\alpha$) forest flux from high-z quasars probes the small-scale structure of the intergalactic medium (IGM). The thermal state of the IGM, determined by the physics of reionization, sets the small-scale power observed in the Ly $\alpha$ forest. To explore the sensitivity of the autocorrelation function to the IGM’s thermal state, we compute the autocorrelation function from a cosmological hydrodynamical simulation with an instantaneous reionization model and 135 post-processed thermal states. Using mock data sets of 20 quasars, we forecast constraints on $T_0$ and $\gamma$, which characterize the post-processed IGM thermal state, at $5.4 \le z \le 6$. While this model simplifies the IGM’s thermal state, it serves as a key first step in assessing future observational prospects. We also perform an inference test on mocks and re-weight out posterior distributions to guarantee that they exhibit statistically correct behaviour. At $z = 5.4$, we find that an idealized data set constrains $T_0$ to 59 per cent and $\gamma$ to 16 per cent at the 1$\sigma$ equivalent confidence level. To explore more realistic, non-instantaneous reionization scenarios, we analyse four models combining temperature and ultraviolet background (UVB) fluctuations at $z = 5.8$. We find that mock data generated from a model with both temperature and UVB fluctuations can rule out a model with only temperature fluctuations at the $> 1\sigma$ level 73.9 per cent of the time.

Wolfson, Molly↗
DOE OSTI2023

Laisk measurements in the nonsteady state: Tests in plants exposed to warming and variable CO2 concentrations

Abstract Light respiration (RL) is an important component of plant carbon balance and a key parameter in photosynthesis models. RL is often measured using the Laisk method, a gas exchange technique that is traditionally employed under steady-state conditions. However, a nonsteady-state dynamic assimilation technique (DAT) may allow for more rapid Laisk measurements. In 2 studies, we examined the efficacy of DAT for estimating RL and the parameter Ci* (the intercellular CO2 concentration where Rubisco's oxygenation velocity is twice its carboxylation velocity), which is also derived from the Laisk technique. In the first study, we compared DAT and steady-state RL and Ci* estimates in paper birch (Betula papyrifera) growing under control and elevated temperature and CO2 concentrations. In the second, we compared DAT-estimated RL and Ci* in hybrid poplar (Populus nigra L. × P. maximowiczii A. Henry “NM6”) exposed to high or low CO2 concentration pre-treatments. The DAT and steady-state methods provided similar RL estimates in B. papyrifera, and we found little acclimation of RL to temperature or CO2; however, Ci* was higher when measured with DAT compared to steady-state methods. These Ci* differences were amplified by the high or low CO2 pre-treatments. We propose that changes in the export of glycine from photorespiration may explain these apparent differences in Ci*.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Uncovering dark multichromophoric states in Peridinin–Chlorophyll–Protein

It has long been recognized that visible light harvesting in Peridinin–Chlorophyll–Protein is driven by the interplay between the bright (S 2 ) and dark (S 1 ) states of peridinin (carotenoid), along with the lowest-lying bright (Q y ) and dark (Q x ) states of chlorophyll-a. Here, we analyse a chromophore cluster in the crystal structure of Peridinin–Chlorophyll–Protein, in particular, a peridinin–peridinin and a peridinin–chlorophyll-a dimer, and present quantum chemical evidence for excited states that exist beyond the confines of single peridinin and chlorophyll chromophores. These dark multichromophoric states, emanating from the intermolecular packing native to Peridinin–Chlorophyll–Protein, include a correlated triplet pair comprising neighbouring peridinin excitations and a charge-transfer interaction between peridinin and the adjacent chlorophyll-a. Lastly, we surmise that such dark multichromophoric states may explain two spectral mysteries in light-harvesting pigments: the sub-200-fs singlet fission observed in carotenoid aggregates, and the sub-200-fs chlorophyll-a hole generation in Peridinin–Chlorophyll–Protein.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Quantum state reduction: Generalized bipartitions from algebras of observables

Reduced density matrices are a powerful tool in the analysis of entanglement structure, approximate or coarse-grained dynamics, decoherence, and the emergence of classicality. It is straightforward to produce a reduced density matrix with the partial-trace map by tracing out part of the quantum state, but in many natural situations this reduction may not be achievable. We investigate the general problem of identifying how the quantum state is reduced given a restriction on the observables. For example, in an experimental setting, the set of observables that can actually be measured is usually modest (compared to the set of all possible observables) and their resolution is limited. In such situations, the appropriate state-reduction map can be defined via a generalized bipartition, which is associated with the structure of irreducible representations of the algebra generated by the restricted set of observables. One of our main technical results is a general, not inherently numeric, algorithm for finding irreducible representations of matrix algebras. In our work, we demonstrate the viability of this approach with two examples of limited-resolution observables. The definition of quantum state reductions can also be extended beyond algebras of observables. To accomplish this task we introduce a more flexible notion of bipartition, the partial bipartition, which describes coarse grainings preserving information about a limited set (not necessarily algebra) of observables. We describe a variational method to choose the coarse grainings most compatible with a specified Hamiltonian, which exhibit emergent classicality in the reduced state space. We apply this construction to the concrete example of the one-dimensional Ising model. Our results have relevance for quantum information, bulk reconstruction in holography, and quantum gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Enhanced ionization of counter-rotating electrons via doorway states in ultrashort circularly polarized laser pulses

We have performed single-active-electron numerical calculations of neon- and argonlike atoms interacting with short, intense, circularly polarized laser pulses at wavelengths between 10 nm and 1000 nm. Our results reveal a surprisingly large change by a factor of about 100 in the ionization ratio of electrons in initial states counter-rotating with respect to the field over corotating electrons in the previously unexplored intermediate few-photon ionization regime. The physical mechanism behind this observation is related to resonant enhanced ionization via states close in energy to the initial states. These doorway states are accessible exclusively from the initial state for counter-rotating electrons within the respective wavelength regime. Furthermore, the results may open a new route for controlling the generation of spin-polarized electrons by ultrashort laser pulses.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Variational preparation of the thermofield double state of the Sachdev-Ye-Kitaev model

Here, we provide an algorithm for preparing the thermofield double (TFD) state of the Sachdev-Ye-Kitaev (SYK) model without the need for an auxiliary bath. Following previous work, the TFD can be cast as the approximate ground state of a Hamiltonian, H TFD . Using variational quantum circuits, we propose and implement a gradient-based algorithm for learning parameters that find this ground state, an application of the variational quantum eigensolver. Concretely, we find shallow quantum circuits that prepare the ground state of H TFD for the q = 4 SYK model for N = 8 Majoranas per side. For N = 12, we achieve a variational energy within 1% of the true ground-state energy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Model for nuclear spin product-state distributions of ultracold chemical reactions in magnetic fields

Based on a theoretical model where the nuclear spins remain unchanged during a collision, we provide an analytical and general expression for the nuclear spin state-to-state distribution of an ultracold diatom-diatom chemical reaction in a magnetic field, for given rotational transitions of the molecules. It simply requires knowledge of the field-dependent eigenfunctions of the molecular reactants and products of the chemical reaction. The final state-to-state distribution drastically changes with the magnetic field. When the distribution is summed over all the final products, a simplified expression is found where only the knowledge of the eigenfunctions of the molecular reactants is required. The present theoretical formalism has been successfully used to explain the magnetic field behavior of the product-state distribution in chemical reactions of ultracold KRb molecules [Hu et al., Nat. Chem. 13, 435 (2021)].

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Quantum state preparation by adiabatic evolution with custom gates

Quantum state preparation by adiabatic evolution is currently rendered ineffective by the long implementation times of the underlying quantum circuits, comparable to the decoherence time of present and near-term quantum devices. These implementation times can be significantly reduced by realizing these circuits with custom gates. Using classical computing, we model the output of a realistic two-qubit processor implementing the adiabatic evolution of a two-spin system by means of custom gates. This modeled output is then compared with the results of quantum simulations solving the same problem on IBM Quantum (IBMQ) systems. Additionally, when used to emulate the behavior of the IBMQ quantum circuit, our realistic model yields state fidelities ranging from 65% to 85%, similar to the actual performance of a diverse set of IBMQ devices. When we reduced the implementation time by using custom gates, however, the loss of fidelity was reduced by at least a factor of 4, allowing us to accurately extract the energy of the target state. This improvement is enough to render adiabatic evolution useful for quantum state preparation for small systems or as a preconditioner for other state preparation methods.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Multipolariton control in attosecond transient absorption of autoionizing states

Tunable attosecond transient absorption spectroscopy is an ideal tool for studying and manipulating autoionization dynamics in the continuum. We investigate near-resonant two-photon couplings between the bright 3s –1 4p and dark 3s –1 4f autoionizing states of argon that lead to Autler-Townes-like interactions, forming entangled light-matter states or polaritons. We observe that one-photon couplings with intermediate dark states play an important role in this interaction, leading to the formation of multiple polaritonic branches whose energies exhibit avoided crossings as a function of the dressing-laser frequency. Our experimental measurements and theoretical essential-state simulations show good agreement and reveal how the delay, frequency, and intensity of the dressing pulse govern the properties of autoionizing polariton multiplets. Furthermore, these results demonstrate new pathways for quantum control of autoionizing states with optical fields.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Classification of four-qubit entangled states via machine learning

We apply the support vector machine (SVM) algorithm to derive a set of entanglement witnesses (EW) to identify entanglement patterns in families of four-qubit states. The effectiveness of SVM for practical EW implementations stems from the coarse-grained description of families of equivalent entangled quantum states. The equivalence criteria in our work is based on the stochastic local operations and classical communication classification and the description of the four-qubit entangled Werner states. We numerically verify that the SVM approach provides an effective tool to address the entanglement witness problem when the coarse-grained description of a given family state is available. Here, we also discuss and demonstrate the efficiency of nonlinear kernel SVM methods as applied to four-qubit entangled state classification.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Measuring autoionization decay lifetimes of optically forbidden inner valence excited states in neon atoms with attosecond noncollinear four-wave-mixing spectroscopy

Attosecond noncollinear four-wave-mixing spectroscopy with one attosecond extreme ultraviolet (XUV) pulse and two few-cycle near-infrared (NIR) pulses was used to measure the autoionization decay lifetimes of inner valence electronic excitations in neon atoms. After a 43-48-eV XUV photon excites a 2s electron into the 2s2p 6 (np) Rydberg series, broadband NIR pulses couple the 2s2p 6 3p XUV-bright state to neighboring 2s2p 6 3s and 2s2p 6 3d XUV-dark states. Controllable delays of one or both NIR pulses with respect to the attosecond XUV pulse reveal the temporal evolution of either the dark or bright states, respectively. Experimental lifetimes for the 3s, 3p, and 3d states are measured to be 7±2, 48±8, and 427±40 fs, respectively, with 95% confidence. Accompanying calculations with two independent ab initio theoretical methods, newstock and astra, verify the findings. The results support the expected trend that the autoionization lifetime should be longer for states that have a smaller penetration in the radial region of the 2s core hole, which in this case is for the higher angular momentum Rydberg orbitals. In conclusion, the underlying theory thus links the lifetime results to electron correlation and provides an assessment of the direct and exchange terms in the autoionization process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Wannier representation of Floquet topological states

A universal feature of topological insulators is that they cannot be adiabatically connected to an atomic limit, where individual lattice sites are completely decoupled. This property is intimately related to a topological obstruction to constructing a localized Wannier function from Bloch states of an insulator. In this work, we generalize this characterization of topological phases toward periodically driven systems. We show that nontrivial connectivity of hybrid Wannier centers in momentum space and time can characterize various types of topology in periodically driven systems, which include Floquet topological insulators, anomalous Floquet topological insulators with micromotion-induced boundary states, and gapless Floquet states realized with topological Floquet operators. In particular, nontrivial time dependence of hybrid Wannier centers indicates impossibility of continuous deformation of a driven system into an undriven insulator, and a topological Floquet operator implies an obstruction to constructing a generalized Wannier function which is localized in real and frequency spaces. Our results pave a way to a unified understanding of topological states in periodically driven systems as a topological obstruction in Floquet states.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Prediction of exotic magnetic states in the alkali-metal quasi-one-dimensional iron selenide compound Na 2 FeSe 2

The magnetic and electronic phase diagram of a model for the quasi-one-dimensional alkali-metal iron selenide compound Na 2 FeSe 2 is presented. The novelty of this material is that the valence of iron is Fe 2+ , contrary to most other iron-chain compounds with valence Fe 3+ . Using first-principles techniques, we developed a three-orbital tight-binding model that reproduces the ab initio band structure near the Fermi level. Including Hubbard and Hund couplings and studying the model via the density-matrix renormalization group and Lanczos methods, we constructed the ground-state phase diagram. A robust region where the block state ↑↑↓↓↑↑↓↓ is stabilized was unveiled. The analog state in iron ladders, employing 2×2 ferromagnetic blocks, is by now well established, but in chains a block magnetic order has not been observed yet in real materials. The phase diagram also contains a large region of canonical staggered spin order ↑↓↑↓↑↓↑ at very large Hubbard repulsion. At the block-to-staggered transition region, an exotic phase is stabilized with a mixture of both states: an inhomogeneous orbital-selective charge density wave with the exotic spin configuration ↑↑↓↑↓↓↑↓. Our predictions for Na 2 FeSe 2 may guide crystal growers and neutron-scattering experimentalists towards the realization of block states in one-dimensional iron selenide chain materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Unconventional Z n parton states at ν=7/3: Role of finite width

A recent work [Balram, Jain, and Barkeshli, Phys. Rev. Res. 2, 013349 (2020)] has suggested that an unconventional state describing Zn superconductivity of composite bosons, which supports excitations with charge 1/(3n) of the electron charge, is energetically better than the Laughlin wave function at \nu=7/3 in GaAs systems. All experiments to date, however, are consistent with the latter. To address this discrepancy, we study the effect of finite width on the ground state and predict a phase transition from an unconventional Zn state at small widths to the Laughlin state for widths exceeding ~1.5 magnetic lengths. Here, we also determine the parameter region where an unconventional state is stabilized in the one-third filled zeroth Landau level in bilayer graphene. The roles of Landau level mixing and spin are also considered.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Yu-Shiba-Rusinov states and ordering of magnetic impurities near the boundary of a superconducting nanowire

We theoretically study the spectrum induced by one and two magnetic impurities near the boundary of a one-dimensional nanowire in proximity to a conventional s-wave superconductor and extract the ground-state magnetic configuration. We show that the energies of the subgap states, supported by the magnetic impurities, are strongly affected by the boundary for distances less than the superconducting coherence length. In particular, when the impurity is moved towards the boundary, multiple quantum phase transitions periodically occur in which the parity of the superconducting condensate oscillates between even and odd. We find that the magnetic ground-state configuration of two magnetic impurities depends not only on the distance between them, but also explicitly on their distance away from the boundary of the nanowire. As a consequence, the magnetic ground state can switch from ferromagnetic to antiferromagnetic while keeping the interimpurity distance unaltered by simultaneously moving both impurities away from the boundary. The ground-state magnetic configuration of two impurities is found analytically in the weak coupling regime and exactly for an arbitrary impurity coupling strength using numerical tight-binding simulations.

1-dimensional systems↗