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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Exploring correlations in the CGC wave function: Odd azimuthal anisotropy

In this paper, we extend the color glass condensate (CGC) approach to a calculation of the double inclusive gluon production by including the high density effect in the CGC wave function of the projectile (proton). Our main result is that these effects lead to the appearance of odd harmonics in the two particle correlation C(k,p). We find that in the high momentum limit, |k|, |p| >> Q s , this results in a positive c 1 {2}. Additionally when the magnitudes of the two momenta are approximately equal, |k|/|p| ≈ 1, the density effects also generate a positive third harmonic c 3 {2}, which translates into a nonvanishing v 3 when the momenta of the trigger and an associated particle are in the same momentum bin. Finally, the sign of c 3 {2} becomes negative when |k|/|p| > 1.1 suggesting an interesting experimental signature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Molecular Models and Wave Function Definitions for Models A-G of the [2Fe]F Cluster in FeFe-hydrogenase Maturase Enzyme HydF

The dataset contains all relevant atomic positional coordinates for 2Fe-cluster models, and electronic wave function data (using formatted Gaussian checkpoint files) as described in the related publication (see citation below). The version 2.0 contains additional models for [2Fe-2S] cluster linked [2Fe]F constructs. The top folder contains "analysis.xlsx" electronic spreadsheet that summarizes all the numerical results for absolute and relative electronic energy values, internal coordinates, calculated and scaled vibrational frequencies for diatomic stretching modes. The details of developing scaled quantum forcefields as a function of level of theory and model composition are also given. The schematic structural definitions are given in the "models.pdf" file and keys for abbreviations are provided in "symbols.txt" file.

carbonyl stretching frequencies↗
DOE OSTI2018

Ab initio electron-phonon interactions using atomic orbital wave functions

The interaction among electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present an ab initio method that employs atomic orbital (AO) wave functions to compute the electron-phonon (e-ph) interactions in materials and interpolate the e-ph coupling matrix elements to fine Brillouin zone grids. We illustrate the numerical implementation of such AO-based e-ph calculations, and benchmark them against direct density functional theory calculations and Wannier function (WF) interpolation. The prime advantages of AOs over WFs for e-ph calculations are outlined. Since AOs are fixed basis functions associated with the atoms, they circumvent the need to generate a material-specific localized basis set with a trial-and-error approach, as is needed in WFs. Therefore, AOs are ideal to compute e-ph interactions in chemically and structurally complex materials for which WFs are challenging to generate, and are also promising for high-throughput materials discovery. Although our findings focus on AOs, the formalism we present generalizes e-ph calculations to arbitrary localized basis sets, with WFs recovered as a special case.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Generalized Unitary Coupled Cluster Wave functions for Quantum Computation

We introduce a unitary coupled-cluster (UCC) ansatz termed k-UpCCGSD that is based on a family of sparse generalized doubles operators, which provides an affordable and systematically improvable unitary coupled-cluster wave function suitable for implementation on a near-term quantum computer. k-UpCCGSD employs k products of the exponential of pair coupled-cluster double excitation operators (pCCD), together with generalized single excitation operators. We compare its performance in both efficiency of implementation and accuracy with that of the generalized UCC ansatz employing the full generalized single and double excitation operators (UCCGSD), as well as with the standard ansatz employing only single and double excitations (UCCSD). k-UpCCGSD is found to show the best scaling for quantum computing applications, requiring a circuit depth of O(kN) , compared with O(N 3 ) for UCCGSD, and O((N-η) 2 η) for UCCSD, where N is the number of spin orbitals and η is the number of electrons. We analyzed the accuracy of these three ansätze by making classical benchmark calculations on the ground state and the first excited state of H 4 (STO-3G, 6-31G), H 2 O (STO-3G), and N 2 (STO-3G), making additional comparisons to conventional coupled cluster methods. The results for ground states show that k-UpCCGSD offers a good trade-off between accuracy and cost, achieving chemical accuracy for lower cost of implementation on quantum computers than both UCCGSD and UCCSD. UCCGSD is also found to be more accurate than UCCSD but at a greater cost for implementation. Excited states are calculated with an orthogonally constrained variational quantum eigensolver approach. This is seen to generally yield less accurate energies than for the corresponding ground states. Lastly, we demonstrate that using a specialized multideterminantal reference state constructed from classical linear response calculations allows these excited state energetics to be improved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Calculation of the total electron excitation cross section in the Born approximation using Slater wave functions for the Li (2s yields 2p), Li (2s yields 3p), Na (3s yields 4p), Mg (3p yields 4s), Ca (4s yields 4p) and K (4s yields 4p) excitations

Excitation of neutral atoms by inelastic scattering of incident electrons in gaseous nebulae were investigated using Slater Wave functions to describe the initial and final states of the atom. Total cross sections using the Born Approximation are calculated for: Li(2s yields 2p), Na(3s yields 4p), k(4s yields 4p). The intensity of emitted radiation from gaseous nebulae is also calculated, and Maxwell distribution is employed to average the kinetic energy of electrons.

Simsic, P. L.↗
DOE OSTI2021

Nuclei with Up to $$\varvec{A=6}$$ Nucleons with Artificial Neural Network Wave Functions

The ground-breaking works of Weinberg have opened the way to calculations of atomic nuclei that are based on systematically improvable Hamiltonians. Solving the associated many-body Schrödinger equation involves non-trivial difficulties, due to the non-perturbative nature and strong spin-isospin dependence of nuclear interactions. Artificial neural networks have proven to be able to compactly represent the wave functions of nuclei with up to $A=4$ nucleons. In this work, we extend this approach to $^6$Li and $^6$He nuclei, using as input a leading-order pionless effective field theory Hamiltonian. We successfully benchmark their binding energies, point-nucleon densities, and radii with the highly-accurate hyperspherical harmonics method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Glauber-Theory Calculations of High-Energy Nuclear Scattering Observables Using Variational Monte Carlo Wave Functions

Experiments using intermediate- to high-energy radioactive nuclear beams present numerous findings. Extracting important properties of physical observables relies on a firm theoretical analysis. Though Glauber theory is believed to work well, no convincing calculation has so far been done. Here, we perform ab initio Glauber theory calculations of both elastic differential cross sections and total reaction cross sections for p+ 12 C, 12 C+ 12 C, and 6 He+ 12 C systems. The wave functions of both 6 He and 12 C are generated by variational Monte Carlo calculations with spatial and spin-isospin correlations induced by realistic two- and three-nucleon potentials. Glauber’s phase-shift function is computed by Monte Carlo integration up to all orders of nucleon-nucleon multiple scatterings. We show an excellent performance of the Glauber description to the selected data on the above systems. We also find that the cumulant expansion of the phase-shift function converges rapidly up to the second order for the above systems. This finding will open up interesting applications for the analysis of high-energy nuclear experiments.

Horiuchi, W. [Osaka Metropolitan University (Japan↗
DOE OSTI2021

Artificial Neural Networks as Mappings between Proton Potentials, Wave Functions, Densities, and Energy Levels

We report artificial neural networks (ANNs) have become important in quantum chemistry. Herein, applications to nuclear quantum effects, such as zero-point energy, vibrationally excited states, and hydrogen tunneling, are explored. ANNs are used to solve the time-independent Schrödinger equation for single- and double-well potentials representing hydrogen-bonded molecular systems capable of proton transfer. ANN mappings are trained to predict the lowest five proton vibrational energies, wave functions, and densities from the proton potentials and to predict the excited state proton vibrational energies and densities from the proton ground state density. For the inverse problem, ANN mappings are trained to predict the proton potential from the proton vibrational energy levels or the proton ground state density. This latter mapping is theoretically justified by the first Hohenberg-Kohn theorem establishing a one-to-one correspondence between the external potential and the ground state density. ANNs for two- and three-dimensional systems are also presented to illustrate the straightforward extension to higher dimensions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Higher Hall conductivity from a single wave function: Obstructions to symmetry-preserving gapped edge of (2+1)-dimensional topological order

A (2+1)D topologically ordered phase with U(1) symmetry may or may not have a symmetric gapped edge state, even if both thermal and electric Hall conductivity are vanishing. It has recently been discovered that there are “higher” versions of Hall conductivity valid for fermionic fractional quantum Hall (FQH) states that obstruct symmetry-preserving gapped edge states beyond thermal and electric Hall conductivity. In this paper, we show that one can extract higher Hall conductivity from a single wave function of an FQH state, by evaluating the expectation value of the “partial rotation” unitary, which is a combination of partial spatial rotation and a U(1) phase rotation. This result is verified numerically with the fermionic Laughlin state with 𝜈=1/3 and 1/5, as well as the non-Abelian Moore-Read state. Together with topological entanglement entropy, we prove that the expectation values of the partial rotation completely determine if a bosonic/fermionic Abelian topological order with U(1) symmetry has a symmetry-preserving gappable edge state or not. We also show that thermal and electric Hall conductivity of Abelian topological order can be extracted by partial rotations. Even in non-Abelian FQH states, partial rotation provides the Lieb-Schultz-Mattis type theorem constraining the low-energy spectrum of the bulk-boundary system. The generalization of higher Hall conductivity to the case with Lie group symmetry is also presented.

2-dimensional systems↗
DOE OSTI2024

Observation of Significant Flavor-SU(3) Breaking in the Kaon Wave Function at 12 < Q 2 < 25 GeV 2 and Discovery of the Charmless Decay ψ ( 3770 ) → K S 0 K L 0

We present cross sections for the reaction e + e − → K S 0 K L 0 at center-of-mass energies ranging from 3.51 to 4.95 GeV using data samples collected in the BESIII experiment, corresponding to a total integrated luminosity of 26.5 fb − 1 . The ratio of neutral-to-charged kaon form factors at large momentum transfers ( 12 < Q 2 < 25 GeV 2 ) is determined to be 0.21 ± 0.01 , which indicates a small but significant effect of flavor-SU(3) breaking in the kaon wave function, and, consequently, excludes the possibility that flavor-SU(3) breaking is the primary reason for the strong experimental violation of the pQCD prediction | F ( π ± ) | / | F ( K ± ) | = f π 2 / f K 2 , where F ( π ± ) and F ( K ± ) are the form factors, and f π and f K are the decay constants of charged pions and kaons, respectively. We also observe a significant signal for the charmless decay ψ ( 3770 ) → K S 0 K L 0 for the first time. Within a 1 σ contour of the likelihood value, the branching fraction for ψ ( 3770 ) → K S 0 K L 0 is determined to be B = ( 2.6 3 − 1.59 + 1.40 ) × 10 − 5 , and the relative phase between the continuum and ψ ( 3770 ) amplitudes is ϕ = ( − 0.3 9 − 0.10 + 0.05 ) π . The branching fraction is in good agreement with the S - and D -wave charmonia mixing scheme proposed in the interpretation of the “ ρ π puzzle” between J / ψ and ψ ( 3686 ) decays. Published by the American Physical Society 2024

Physics↗
DOE OSTI2016

From Bethe–Salpeter Wave functions to Generalised Parton Distributions

We review recent works on the modelling of Generalised Parton Distributions within the Dyson-Schwinger formalism. We highlight how covariant computations, using the impulse approximation, allows one to fulfil most of the theoretical constraints of the GPDs. A specific attention is brought to chiral properties and especially the so-called soft pion theorem, and its link with the Axial-Vector Ward-Takahashi identity. The limitation of the impulse approximation are also explained. Beyond impulse approximation computations are reviewed in the forward case. Finally, we stress the advantages of the overlap of lightcone wave functions, and possible ways to construct covariant GPD models within this framework, in a two-body approximation

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

From cluster structures to nuclear molecules: The role of nodal structure of the single-particle wave functions

In this study, the nodal structure of the density distributions of the single-particle states occupied in rod-shaped, hyper- and megadeformed structures of non-rotating and rotating N ~ Z nuclei has been investigated in detail. The single-particle states with the Nilsson quantum numbers of the [NN0]1/2 (with N from 0 to 5) and [N,N – 1,1]Ω (with N from 1 to 3 and Ω = 1/2, 3/2) types are considered. These states are building blocks of extremely deformed shapes in the nuclei with mass numbers A ≤ 50. Because of (near) axial symmetry and large elongation of such structures, the wave functions of the single-particle states occupied are dominated by a single basis state in cylindrical basis. This basis state defines the nodal structure of the single-particle density distribution. The nodal structure of the single-particle density distributions allows us to understand in a relatively simple way the necessary conditions for α clusterization and the suppression of the α clusterization with the increase of mass number. It also explains in a natural way the coexistence of ellipsoidal mean-field-type structures and nuclear molecules at similar excitation energies and the features of particle-hole excitations connecting these two types of the structures. Lastly, our analysis of the nodal structure of the single-particle density distributions does not support the existence of quantum liquid phase for the deformations and nuclei under study.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Glauber-theory analysis of nuclear reactions on a 12 C target with variational Monte Carlo wave functions

The application of Glauber theory has been playing an increasingly important role with the study of unstable or exotic nuclei. Its adaptation to medium and high-energy nucleus-nucleus collisions is severely limited because one has to evaluate the matrix elements of multiple-scattering operators. The extraction of physical observables has been done using ‘approximate’ Glauber theory whose validity is hard to evaluate. Here, we perform a full calculation of the matrix elements using Monte Carlo integration and analyze the elastic differential cross sections and the total reaction cross sections for p+¹²C, ⁴,⁶He+¹²C, and ¹²C+¹²C collisions. We use the variational Monte Carlo wave functions for ⁴,⁶He and ¹²C obtained by using realistic two- and three-nucleon potentials. We demonstrate the performance of the Glauber-theory calculations by comparing with available experimental data. We further discuss the accuracy of the conventional approximate methods in the light of the cumulant expansion for Glauber’s phase-shift function.

Horiuchi, W. [Osaka Metropolitan University (Japan↗
NASA NTRS1989

Calculation of the electron wave function in a graded-channel double-heterojunction modulation-doped field-effect transistor

Three double-heterojunction modulation-doped field-effect transistor structures with different channel composition are investigated theoretically. All of these transistors have an In(x)Ga(1-x)As channel sandwiched between two doped Al(0.3)Ga(0.7)As barriers with undoped spacer layers. In one of the structures, x varies from 0 from either heterojunction to 0.15 at the center of the channel quadratically; in the other two, constant values of x of 0 and 0.15 are used. The Poisson and Schroedinger equations are solved self-consistently for the electron wave function in all three cases. The results showed that the two-dimensional electron gas (2DEG) concentration in the channel of the quadratically graded structure is higher than the x = 0 one and slightly lower than the x = 0.15 one, and the mean distance of the 2DEG is closer to the center of the channel for this transistor than the other two. These two effects have important implications on the electron mobility in the channel.

Mui, D. S. L.↗
NASA NTRS1980

MCSCF wave functions for excited states of polar molecules - Application to BeO

A previously reported multi-configuration self-consistent field (MCSCF) algorithm based on the generalized Brillouin theorem is extended in order to treat the excited states of polar molecules. In particular, the algorithm takes into account the proper treatment of nonorthogonality in the space of single excitations and invokes, when necessary, a constrained optimization procedure to prevent the variational collapse of excited states. In addition, a configuration selection scheme (suitable for use in conjunction with extended configuration interaction methods) is proposed for the MCSCF procedure. The algorithm is used to study the low-lying singlet states of BeO, a system which has not previously been studied using an MCSCF procedure. MCSCF wave functions are obtained for three 1 Sigma + and two 1 Pi states. The 1 Sigma + results are juxtaposed with comparable results for MgO in order to assess the generality of the description presented here.

Bauschlicher, C. W., Jr.↗
DOE OSTI2019

General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions

Standard implementations of nonrelativistic excited-state calculations compute only one component of spin multiplets (i.e., Ms = 0 triplets); however, matrix elements for all components are necessary for deriving spin-dependent experimental observables. Wigner–Eckart’s theorem allows one to circumvent explicit calculations of all multiplet components. We generate all other spin–orbit matrix elements by applying Wigner–Eckart’s theorem to a reduced one-particle transition density matrix computed for a single multiplet component. In addition to computational efficiency, this approach also resolves the phase issue arising within Born–Oppenheimer’s separation of nuclear and electronic degrees of freedom. A general formalism and its application to the calculation of spin–orbit couplings using equation-of-motion coupled-cluster wave functions are presented. The two-electron contributions are included via the mean-field spin–orbit treatment. Intrinsic issues of constructing spin–orbit mean-field operators for open-shell references are discussed, and a resolution is proposed. The method is benchmarked by using several radicals and diradicals. The merits of the approach are illustrated by a calculation of the barrier for spin inversion in a high-spin tris(pyrrolylmethyl)amine Fe(II) complex.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Probing Majorana Wave Functions in Kitaev Honeycomb Spin Liquids with Second-Order Two-Dimensional Spectroscopy

Two-dimensional coherent terahertz spectroscopy (2DCS) emerges as a valuable tool to probe the nature, couplings, and lifetimes of excitations in quantum materials. It thus promises to identify unique signatures of spin liquid states in quantum magnets by directly probing properties of their exotic fractionalized excitations. Here, in this study, we calculate the second-order 2DCS of the Kitaev honeycomb model and demonstrate that distinct spin liquid fingerprints appear already in this lowest-order nonlinear response $\chi^{(2)}_{yzx}$⁡($ω_1$, $ω_2$) when using crossed light polarizations. We further relate the off-diagonal 2DCS peaks to the localized nature of the matter Majorana excitations trapped by $\mathbb{Z}_2$ flux excitations and show that 2DCS thus directly probes the inverse participation ratio of Majorana wave functions. By providing experimentally observable features of spin liquid states in the 2D spectrum, our Letter can guide future 2DCS experiments on Kitaev magnets.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

A Combined Wave Function and Density Functional Approach for K-Edge X-ray Absorption Near-Edge Spectroscopy: A Case Study of Hydrated First-Row Transition Metal Ions

The prediction of X-ray absorption spectra (XAS) of transition metal complexes has important and broad application areas in chemistry and biology. In this letter, we have investigated the predictive ability of multiconfiguration pair-density functional theory (MC-PDFT) for X-ray absorption spectra by calculating the metal K pre-edge features of aquated 3d transition metal ions in common oxidation states. MC-PDFT results were compared with experimentally measured spectra as well as analyzed against results from restricted active-space second-order perturbation theory (RASPT2) and time-dependent density functional theory (TDDFT). As expected, TDDFT performs well for excited states that can be accurately represented by singly excited configurations but fails for excited states where higher order excitations become important. On the other hand, both RASPT2 and MC-PDFT provide quantitatively accurate results for all excited states irrespective of their character. While core-level spectroscopy with RASPT2 is accurate, it is computationally expensive. Finally, our results show that MC-PDFT performs equally well with significantly lower computational cost and is an encouraging alternate approach for X-ray spectroscopies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗