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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 1,765 records · Page 98
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DOE OSTI2018

Density matrix approach to photon-assisted tunneling in the transfer Hamiltonian formalism

The transfer Hamiltonian tunneling current is derived in a time-dependent density matrix formulation and is used to examine photon-assisted tunneling. Bardeen's tunneling expression arises as the result of first-order perturbation theory in a mean-field expansion of the density matrix. Photon-assisted tunneling from confined electromagnetic fields in the forbidden tunnel barrier region occurs due to time-varying polarization and wave-function overlap in the gap which leads to a nonzero tunneling current in asymmetric device structures, even in an unbiased state. The photon energy is seen to act as an effective temperature-dependent bias in a uniform barrier asymmetric tunneling example problem. Higher-order terms in the density matrix expansion give rise to multiphoton enhanced tunneling currents that can be considered an extension of nonlinear optics where the nonlinear conductance plays a similar role as the nonlinear susceptibilities in the continuity equations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Quantum many-body effects in x-ray spectra efficiently computed using a basic graph algorithm

The mounting interest in using x-ray spectroscopy for refined materials characterization calls for an accurate electronic-structure theory to interpret the x-ray near-edge fine structure. Here, we propose an efficient and unified framework to describe all the many-electron processes in a Fermi liquid after a sudden perturbation (such as a core hole). This problem has been visited by the Mahan-Noziéres-De Dominicis (MND) theory, but it is intractable to implement various Feynman diagrams within first-principles calculations. In our report, we adopt a nondiagrammatic approach and treat all the many-electron processes in the MND theory on an equal footing. Starting from a recently introduced determinant formalism [Phys. Rev. Lett. 118, 096402 (2017)], we exploit the linear dependence of determinants describing different final states involved in the spectral calculations. An elementary graph algorithm, breadth-first search, can be used to quickly identify the important determinants for shaping the spectrum, which avoids the need to evaluate a great number of vanishingly small terms. This search algorithm is performed over the tree-structure of the many-body expansion, which mimics a path-finding process. We demonstrate that the determinantal approach is computationally inexpensive even for obtaining x-ray spectra of extended systems. Using Kohn-Sham orbitals from two self-consistent fields (ground and core-excited state) as input for constructing the determinants, the calculated x-ray spectra for a number of transition metal oxides are in good agreement with experiments. Many-electron aspects beyond the Bethe-Salpeter equation, as captured by this approach, are also discussed, such as shakeup excitations and many-body wave function overlap considered in Anderson's orthogonality catastrophe.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Particle-hole mirror symmetries around the half-filled shell: Quantum numbers and algebraic structure of composite fermions

Composite fermions (CFs) of the fractional quantum Hall effect (FQHE) are described as spherical products of electron and vortex spinors, built from underlying 𝐿=1/2 ladder operators aligned so that the spinor angular momenta, 𝐿 𝑒 and 𝐿 𝑣 , are maximal. We identify the CF's quantum numbers as the angular momentum 𝐿 in (𝐿𝑒⁢𝐿𝑣)⁢𝐿, its magnetic projection 𝑚𝐿, the electron number 𝑁 [𝐿 𝑣 =(𝑁−1)/2], and magnetic 𝜈 spin, 𝑚 𝜈 = 𝐿 𝑒 −𝐿 𝑣 . Translationally invariant FQHE states are formed by fully filling 𝑝 subshells with their respective CFs, in order of ascending 𝐿 for fixed 𝐿 𝑒 and 𝐿 𝑣 , beginning with the lowest allowed value, 𝐿=|⁢𝑚 𝜈 |. CF subshells are contained entirely within the first Landau level (FLL). Alternatively, we provide an equivalent hierarchical wave function in which the underlying objects are vortices with 𝐿 𝑣 = $\frac{p}{2}$, correlated. Here, we show that CFs can be written as a valence operator carrying the angular momentum quantum numbers 𝐿, 𝑚 𝜈 , 𝑚 𝐿 acting on a scalar half-filled intrinsic state.

2-dimensional systems↗
DOE OSTI2018

Search for exact local Hamiltonians for general fractional quantum Hall states

We report on our systematic attempts at finding local interactions for which the lowest-Landau- level projected composite-fermion wave functions are the unique zero energy ground states. For this purpose, we study in detail the simplest non-trivial system beyond the Laughlin states, namely bosons at filling factor ν = 2/3 and identify local constraints among clusters of particles in the ground state. By explicit calculation, we show that no Hamiltonian up to (and including) four particle in- teractions produces this state as the exact ground state, and speculate that this remains true even when interaction terms involving greater number of particles are included. Surprisingly, we can iden- tify an interaction, which imposes an energetic penalty for a specific entangled configuration of four particles with relative angular momentum of 6h, that produces a unique zero energy solution (as we have confirmed for up to 12 particles). This state, referred to as the λ-state, is not identical to the projected composite-fermion state, but the following facts suggest that the two might be topologi- cally equivalent: the two sates have a high overlap; they have the same root partition; the quantum numbers for their neutral excitations are identical; and the quantum numbers for the quasiparticle excitations also match. On the quasihole side, we find that even though the quantum numbers of the lowest energy states agree with the prediction from the composite-fermion theory, these states are not separated from the others by a clearly identifiable gap. This prevents us from making a conclusive claim regarding the topological equivalence of the λ state and the composite-fermion state. Lastly, our study illustrates how new candidate states can be identified from constraining selected many particle configurations and it would be interesting to pursue their topological classification.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Interpretable machine learning study of the many-body localization transition in disordered quantum Ising spin chains

We apply support vector machine (SVM) to study the phase transition between many-body localized and thermal phases in a disordered quantum Ising chain in a transverse external field. The many-body eigenstate energy E is bounded by a bandwidth W = E max – E min . The transition takes place on a phase diagram spanned by the energy density ε = 2(E – E min )/W and the disorder strength δJ of the spin interaction uniformly distributed within [ – δJ, δJ], formally parallel to the mobility edge in Anderson localization. In our paper, we use the labeled probability density of eigenstate wave functions belonging to the deeply localized and thermal regimes at two different energy densities (ε's) as the training set, i.e., providing labeled data at four corners of the phase diagram. Then we employ the trained SVM to predict the whole phase diagram. The obtained phase boundary qualitatively agrees with previous work using entanglement entropy to characterize these two phases. We further analyze the decision function of the SVM to interpret its physical meaning and find that it is analogous to the inverse participation ratio in configuration space. Our findings demonstrate the ability of the SVM to capture potential quantities that may characterize the many-body localization phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Nonadiabatic molecular dynamics with decoherence and detailed balance under a density matrix ensemble formalism

The mixed quantum-classical nonadiabatic molecular dynamics (NAMD) is a powerful tool to study many phenomena, especially ultrafast carrier transport and cooling. Carrier decoherence and detailed balance are two major issues in NAMD. So far, there is no computationally inexpensive approach to incorporate both effects. While the decoherence effect can be easily included in the state density matrix formalism and the detailed balance can be included in surface hopping or the wave function collapse approach, it is difficult to include both of them in a unified formalism. In this work we introduce a state density matrix formalism (referred to as P-matrix) including both the decoherence and detailed balance effects for NAMD. This method is able to explicitly treat the decoherence between different pairs of adiabatic states. Moreover, the off-diagonal density matrix elements are divided into two parts, corresponding to energy-increasing and energy-decreasing transitions. The detailed balance is then enforced by a Boltzmann factor applied to the energy-increasing transition part. The P-matrix formalism is applied to study hot-hole cooling and transfer processes in Si quantum dot (QD) systems. The calculated hot-carrier relaxation time is consistent with experiments. In a QD-pair system, the hot-hole cooling time shows weak dependence on the QD spacing. However, the hot-carrier transfer rate from one QD to another is found to decrease exponentially with the QD-QD distance. When the QD spacing is small ( ~ 1 nm), the hot-carrier transfer can be very efficient. It is also shown that the explicit treatment of decoherence time is important in order to treat this hot-carrier transfer correctly.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Auxiliary field quantum Monte Carlo for multiband Hubbard models: Controlling the sign and phase problems to capture Hund's physics

In the study of strongly correlated, many-electron systems, the Hubbard-Kanamori (HK) model has emerged as one of the prototypes for transition metal oxide physics. The model is multiband in nature and contains Hund's coupling terms, which have pronounced effects on metal-insulator transitions, high-temperature superconductivity, and other physical properties. In the following, we present a complete theoretical framework for treating the HK model using the ground-state auxiliary field quantum Monte Carlo (AFQMC) method and analyze its performance on few-band models whose parameters approximate those observed in ruthenates, rhodates, and other materials exhibiting Hund's physics. Unlike previous studies, the constrained path and phaseless approximations are used to respectively control the sign and phase problems, which enables high-accuracy modeling of the HK model's ground-state properties within parameter regimes of experimental interest. We demonstrate that, after careful consideration of the Hubbard-Stratonovich transformations and trial wave functions employed, relative errors in the energy of less than 1% can routinely be achieved for moderate to large values of the Hund's coupling constant. Crucially, our methodology also accurately predicts magnetic ordering and phase transitions. Furthermore, the results presented open the door to more predictive modeling of Hund's physics within a wide range of strongly correlated materials using AFQMC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Orientation of the ground-state orbital in CeCoIn 5 and CeRhIn 5

We present core level nonresonant inelastic x-ray scattering (NIXS) data of the heavy-fermion compounds CeCoIn 5 and CeRhIn 5 measured at the Ce N 4,5 edges. The higher than dipole transitions in NIXS allow determining the orientation of the Γ 7 crystal-field ground-state orbital within the unit cell. The crystal-field parameters of the Ce M In 5 compounds and related substitution phase diagrams have been investigated in great detail in the past; however, whether the ground-state wave function is the Γ + 7 (x 2 – y 2 ) or Γ – 7 ( xy orientation) remained undetermined. We show that the Γ – 7 doublet with lobes along the (110) direction forms the ground state in CeCoIn 5 and CeRhIn 5 . For CeCoIn 5 , however, we find also some contribution of the first excited state crystal-field state in the ground state due to the stronger hybridization of 4 f and conduction electrons, suggesting a smaller α 2 value than originally anticipated from x-ray absorption. In conclusion, a comparison is made to the results of existing density functional theory plus dynamical mean-field theory calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Precise branching ratio measurement for the superallowed β+ decay of 26 Si: Completion of a second mirror pair

As part of a continuing effort to test the unitarity of the Cabbibo-Kobayashi-Maskawa matrix, we have measured the branching ratio for the superallowed 0 + → 0 + β + -decay transition from 26 Si to be 0.7569(14), a result with 0.18% relative precision. With this result, the ft value for the transition is now established with comparable precision to the well-known superallowed transitions currently used in the determination of V ud . Furthermore, it also completes a second pair of mirror superallowed transitions, 26 Si → 26m Al and 26m Al → 26 Mg, the ratio of whose measured ft values provides a sensitive test of the method used to calculate the isospin-symmetry-breaking correction δ C needed to determine V ud . Like the previously measured ratio for the mass-38 mirror pair, the new result agrees well with the calculation based on Woods-Saxon radial wave functions and strengthens the case for rejecting the calculation that uses Hartree-Fock radial functions.

20 ≤ A ≤ 38↗
DOE OSTI2019

Diabatic paths through the scission point in nuclear fission

An outstanding problem in the theory of nuclear fission is to understand the Hamiltonian dynamics at the scission point. In this work the fissioning nucleus is modeled in self-consistent mean-field theory as a set of generator coordinate method (GCM) configurations passing through the scission point. In contrast to previous methods, the configurations are constructed in the Hartree-Fock approximation with axially symmetric mean fields and using the K -partition numbers as additional constraints. The goal of this work is to find paths through the scission point where the overlaps between neighboring configurations are large. A measure of distance along the path is proposed that is insensitive to the division of the path into short segments. For most of the tested K partitions two shape degrees of freedom are adequate to define smooth paths. However, some of the configurations and candidate paths have sticking points where there are substantial changes in the many-body wave function, especially if quasiparticle excitations are present. The excitation energy deposited in fission fragments arising from thermal excitations in the pre-scission configurations is determined by tracking orbital occupation numbers along the scission paths. This allows us to assess the validity of the well-known scission-point statistical model, in which the scission process is assumed to be fully equilibrated up to the separated fission fragments. The nucleus 236 U is taken as a representative example in the calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Number of particles in fission fragments

In current simulations of fission, the number of protons and neutrons in a given fission fragment is almost always obtained by integrating the total density of particles in the sector of space that contains the fragment. Here, the semiclassical nature of this procedure and the antisymmetry of the many-body wave function of the whole nucleus systematically leads to noninteger numbers of particles in the fragment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Application of an ab initio S matrix to data analysis of transfer reactions to the continuum populating Be 11

Recently, the bound and continuum spectrum of 11 Be has been calculated within the ab initio no-core shell model with continuum (NCSMC) method, with the parity inversion in the ground state successfully reproduced. Here, the continuum spectrum obtained is in agreement with known experimental levels. The S matrix contained in the NCSMC continuum wave functions of the n + 10 Be system is used in this work for the first time in a transfer-to-the-continuum (TC) reaction calculation. The TC approach is applied to study the excitation energy spectrum of 11 Be measured in the 9 Be( 18 O, 16 O) 11 Be reaction at 84 MeV. Previously known levels are confirmed and theoretical and experimental evidence for a 9/2 + state at E x = 5.8 MeV is given, whose configuration is thought to be 10 Be(2 + )+n( d 5/2 ).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Chiral light-front perturbation theory and the flavor dependence of the light-quark nucleon sea

The light-quark flavor dependence of the proton sea has been of great interest for many years because of its close connection with nonperturbative effects. One hypothesis is that this dependence arises from the pion cloud of the proton. Here, we apply light-cone perturbation theory and experimental constraints to a chiral Lagrangian to compute the relevant Fock-space components of the nucleon wave function with well-defined uncertainties. Existing experimental information regarding the light-flavor sea is studied and predictions for future experimental results are provided. Future experiments have the ability to rule out this hypothesis and have profound implications for understanding the nucleon-nucleon force.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Effective interactions in the s d shell

We perform here a quantitative study of the microscopic effective shell-model interactions in the valence sd shell, obtained from modern nucleon-nucleon potentials, chiral N3LO, JISP16 and Daejeon16, using No-Core Shell-Model wave functions and the Okubo-Lee-Suzuki transformation. We investigate the monopole properties of those interactions in comparison with the phenomenological universal sd-shell interaction, USDB. Theoretical binding energies and low-energy spectra of O isotopes and of selected sd-shell nuclei, are presented. We conclude that there is a noticeable improvement in the quality of the effective interaction when it is derived from the Daejeon16 potential. We show that its proton-neutron centroids are consistent with those from USDB. We then propose monopole modifications of the Daejeon16 centroids in order to provide an adjusted interaction yielding significantly improved agreement with the experiment. A spin-tensor decomposition of two-body effective interactions is applied in order to extract more information on the structure of the centroids and to understand the reason for deficiencies arising from our current theoretical approximations. The concern of the possible role of the three-nucleon forces is addressed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Covariant spectator theory of n p scattering: Deuteron form factors

The deuteron form factors are calculated using two model wave functions obtained from the 2007 CST high precision fits to $np$ scattering data. Included in the calculation are a new class of isoscalar $np$ interaction currents which are automatically generated by the nuclear force model used in these fits. If the nuclear model WJC2 is used, a precision fit ($\chi^2$/datum $\eqsim1$) to the Sick Global Analysis (GA) of all $ed$ elastic scattering data can be obtained by adjusting the unknown off-shell nucleon form factors $F_3(Q^2)$ (discussed before) and $F_4(Q^2)$ (introduced in this paper), and predicting the high $Q^2$ behavior of the neutron charge form factor $G_{En}(Q^2)$ well beyond the region where it has been measured directly. Relativistic corrections, isoscalar interaction currents, and off-shell effects are defined, discussed, and their size displayed. A rationale for extending $ed$ elastic scattering measurements to higher $Q^2$ is presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Two-neutron knockout as a probe of the composition of states in Mg 22 , Al 23 , and Si 24

Simpson and Tostevin proposed that the width and shape of exclusive parallel momentum distributions of the A - 2 residue in direct two-nucleon knockout reactions carry a measurable sensitivity to the nucleon single-particle configurations and their couplings within the wave functions of exotic nuclei. We further report here on the first benchmarks and use of this new spectroscopic tool. Exclusive parallel momentum distributions for states in the neutron-deficient nuclei Mg 22 , Al 23 , and Si 24 populated in such direct two-neutron removal reactions were extracted and compared to predictions combining eikonal reaction theory and shell-model calculations. For the well-known Mg 22 and Al 23 nuclei, measurements and calculations were found to agree, supporting the dependence of the parallel momentum distribution width on the angular momentum composition of the shell-model two-neutron amplitudes. In Si 24 , a level at 3439(9) keV, of relevance for the important Al 23 ( p , γ ) Si 24 astrophysical reaction rate, was confirmed to be the 2 2 + state, whereas the 4 1 + state, expected to be strongly populated in two-neutron knockout, was not observed. This puzzle is resolved by theoretical considerations of the Thomas-Ehrman shift, which also indicates that a previously reported 3471-keV state in Si 24 is, in fact, the ( 0 2 + ) level with one of the largest experimental mirror-energy shifts ever observed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Possibility of 14 C cluster as a building block of medium-mass nuclei

The possibility of the 14 C cluster being a basic building block of medium-mass nuclei is discussed. Although α cluster structures have been widely discussed in the light N ≈ Z mass region, the neutron-to-proton ratio deviates from unity in the nuclei near β-stability line and in neutron-rich nuclei. Thus, more neutron-rich objects with N > Z could become the building blocks of cluster structures in such nuclei. The 14 C nucleus is strongly bound and can be regarded as such a candidate. In addition, the path to the lowest shell-model configuration at short relative distances is closed for the 14 C+ 14 C structure, contrary to the case of the 12 C+ 12 C structure; this allows an appreciable separation distance between the 14 C clusters. The recent development of the antisymmetrized quasicluster model (AQCM) allows us to utilize a j j-coupling shell-model wave function for each cluster in a simplified way. The AQCM results for the 14 C+ 14 C structure in 28 Mg are compared with the ones of cranked relativistic mean field (CRMF) calculations. Although theoretical frameworks of these two models are quite different, they give similar results for the nucleonic densities and rotational properties of the structure under investigation. The existence of a linear chain three- 14 C cluster structure in 42 Ar has also been predicted in AQCM. Furthermore, these results confirm the role of the 14 C cluster as a possible building block of cluster structures in medium-mass nuclei.

20 ≤ A ≤ 38↗
DOE OSTI2020

Basis light-front quantization for a chiral nucleon-pion Lagrangian

We present the first application of the basis light-front quantization method to a simple chiral model of the nucleon-pion system as a relativistic bound state for the physical proton. In this work, the light-front mass-squared matrix of the nucleon-pion system is obtained within a truncated basis. The mass and the corresponding light-front wave function (LFWF) of the proton are computed by numerical diagonalization of the resulting mass-squared matrix. With the boost-invariant LFWF, we calculate the probability density distribution of the pion's longitudinal momentum fraction and the Dirac form factor of the proton.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗