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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Observation of a nematic quantum Hall liquid on the surface of bismuth

Nematic quantum fluids with wave functions that break the underlying crystalline symmetry can form in interacting electronic systems. We examined the quantum Hall states that arise in high magnetic fields from anisotropic hole pockets on the Bi(111) surface. Spectroscopy performed with a scanning tunneling microscope showed that a combination of single-particle effects and many-body Coulomb interactions lift the six-fold Landau level (LL) degeneracy to form three valley-polarized quantum Hall states. We imaged the resulting anisotropic LL wave functions and found that they have a different orientation for each broken-symmetry state. The wave functions correspond to those expected from pairs of hole valleys and provide a direct spatial signature of a nematic electronic phase.

Feldman, Benjamin E.↗
DOE OSTI2018

TaRh 2 B 2 and NbRh 2 B 2 : Superconductors with a chiral noncentrosymmetric crystal structure

It is a fundamental truth in solid compounds that the physical properties follow the symmetry of the crystal structure. Nowhere is the effect of symmetry more pronounced than in the electronic and magnetic properties of materials—even the projection of the bulk crystal symmetry onto different crystal faces is known to have a substantial impact on the surface electronic states. The effect of bulk crystal symmetry on the properties of superconductors is widely appreciated, although its study presents substantial challenges. The effect of a lack of a center of symmetry in a crystal structure, for example, has long been understood to necessitate that the wave function of the collective electron state that gives rise to superconductivity has to be more complex than usual. However, few nonhypothetical materials, if any, have actually been proven to display exotic superconducting properties as a result. We introduce two new superconductors that in addition to having noncentrosymmetric crystal structures also have chiral crystal structures. Because the wave function of electrons in solids is particularly sensitive to the host material’s symmetry, crystal structure chirality is expected to have a substantial effect on their superconducting wave functions. Our two experimentally obtained chiral noncentrosymmetric superconducting materials have transition temperatures to superconductivity that are easily experimentally accessible, and our basic property characterization suggests that their superconducting properties may be unusual. We propose that their study may allow for a more in-depth understanding of how chirality influences the properties of superconductors and devices that incorporate them.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Binding and excitations in Si x H y molecular systems using quantum Monte Carlo

In this work, we present high-accuracy correlated calculations of small SixHy molecular systems in both the ground and excited states. We employ quantum Monte Carlo (QMC) together with a variety of many-body wave function approaches based on basis set expansions. The calculations are carried out in a valence-only framework using recently derived correlation consistent effective core potentials. Our primary goal is to understand the fixed-node diffusion QMC errors in both the ground and excited states with single-reference trial wave functions. Using a combination of methods, we demonstrate the very high accuracy of the QMC atomization energies being within ≈0.07 eV or better when compared with essentially exact results. By employing proper choices for trial wave functions, we have found that the fixed-node QMC biases for total energies are remarkably uniform ranging between 1% and 3.5% with absolute values at most ≈0.2 eV across the systems and several types of excitations such as singlets and triplets as well as low-lying and Rydberg-like states. Our results further corroborate that Si systems, and presumably also related main group IV and V elements of the periodic table (Ge, Sn, etc), exhibit some of the lowest fixed-node biases found in valence-only electronic structure QMC calculations.

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

Discovery versus precision in nuclear physics: A tale of three scales

At least three length scales are important in gaining a complete understanding of the physics of nuclei. These are the radius of the nucleus, the average inter-nucleon separation distance, and the size of the nucleon. The connections between the different scales are examined by using examples that demonstrate the direct connection between short-distance and high-momentum transfer physics and also that significant high-momentum content of wave functions is inevitable. The nuclear size is connected via the independent-pair approximation to the nucleon-nucleon separation distance, and this distance is connected via the concept of virtuality to the EMC effect. An explanation of the latter is presented in terms of light-front holographic wave functions of QCD. The net result is that the three scales are closely related, so that a narrow focus on any given specific range of scales may prevent an understanding of the fundamental origins of nuclear properties. It is also determined that, under certain suitable conditions, experiments are able to measure the momentum dependence of wave functions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Nonlinear Trivelpiece-Gould waves: Frequency, functional form, and stability

Here, this paper considers the frequency, spatial form, and stability of nonlinear Trivelpiece-Gould (TG) waves on a cylindrical plasma column of length L and radius r p , treating both traveling waves and standing waves, and focussing on the regime of experimental interest in which L/r p >> 1. In this regime, TG waves are weakly dispersive, allowing strong mode-coupling between Fourier harmonics. The mode coupling implies that linear theory for such waves is a poor approximation even at fairly small amplitude, and nonlinear theories that include a small number of harmonics, such as three-wave parametric resonance theory, also fail to fully capture the stability properties of the system. It is found that nonlinear standing waves suffer jumps in their functional form as their amplitude is varied continuously. The jumps are caused by nonlinear resonances between the standing wave and nearly linear waves whose frequencies and wave numbers are harmonics of the standing wave. Also, the standing waves are found to be unstable to a multi-wave version of three-wave parametric resonance, with an amplitude required for instability onset that is much larger than expected from three wave theory. It is found that traveling waves are linearly stable for all amplitudes that could be studied, in contradiction to three-wave theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Nonperturbative analysis of field theories quantized on the light cone (Final Scientific Report for ER41087)

The primary focus of the work was the development of methods for the nonperturbative solution of quantum chromodynamics (QCD) in a form that yields wave functions for the eigenstates, from which hadronic properties can be computed. The principal approach was to use a light-front Hamiltonian formulation. In light-front coordinates, t+z/c plays the role of time, with t the ordinary time, z a space direction, and c the speed of light. This leads to a relativistic formulation that retains useful characteristics of nonrelativistic treatments. A bound state of many constituents can be represented by wave functions that define probabilities for each possible arrangement of internal momenta. These functions satisfy integral equations that can be approximated numerically to yield a matrix representation. The matrix problem can be solved by iterative methods. The approximate wave functions can then be used to compute properties of the bound state. Methods have been developed for model theories and gauge theories, including quantum electrodynamics and theories that are supersymmetric. The work has required the development of new numerical algorithms and computer codes for singular integral equations and eigenvalue problems. A key aspect of the work is the construction of practical procedures for nonperturbative regularization and renormalization. Two methods of regularization have been studied. One is the addition of heavy Pauli--Villars (PV) particles to the Lagrangian, with their metrics and couplings tuned to provide the necessary cancellations in the regularization. The other method of regularization is the addition of supersymmetric partners, to extend a theory to a supersymmetric form. The supersymmetric theories were solved by the supersymmetric discrete light-cone quantization (SDLCQ) method. The most significant accomplishments of the project were the SDLCQ calculation of direct evidence for a Maldacena duality conjecture, construction of a practical light-front quantization for QED in an arbitrary covariant gauge, and invention of the light-front coupled-cluster method, designed to eliminate the need for Fock-space truncations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation

This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model systems of different dimensionalities and distinctive electronic structures: a 1D chain, a 1D ring, a 2D triangular lattice, and a 3D close-packed pyramid. To assess the ability of a computational method to produce accurate and compact wave functions, we introduce the accuracy volume, a metric that measures the number of variational parameters necessary to achieve a target energy error. Using this metric and the hydrogen models, we examine the performance of three classical deterministic methods: (i) selected configuration interaction (sCI) realized both via an a posteriori (ap-sCI) and variational selection of the most important determinants, (ii) an a posteriori singular value decomposition (SVD) of the FCI tensor (SVD-FCI), and (iii) the matrix product state representation obtained via the density matrix renormalization group (DMRG). We find that the DMRG generally gives the most efficient wave function representation for all systems, particularly in the 1D chain with a localized basis. For the 2D and 3D systems, all methods (except DMRG) perform best with a delocalized basis, and the efficiency of sCI and SVD-FCI is closer to that of DMRG. For larger analogs of the models, the DMRG consistently requires the fewest parameters but still scales exponentially in 2D and 3D systems, and the performance of SVD-FCI is essentially equivalent to that of ap-sCI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties

CNDOL is an a priori, approximate Fockian for molecular wave functions. In this study, we employ several modes of singly excited configuration interaction (CIS) to model molecular excitation properties by using four combinations of the one electron operator terms. Those options are compared to the experimental and theoretical data for a carefully selected set of molecules. The resulting excitons are represented by CIS wave functions that encompass all valence electrons in the system for each excited state energy. The Coulomb–exchange term associated to the calculated excitation energies is rationalized to evaluate theoretical exciton binding energies. This property is shown to be useful for discriminating the charge donation ability of molecular and supermolecular systems. Multielectronic 3D maps of exciton formal charges are showcased, demonstrating the applicability of these approximate wave functions for modeling properties of large molecules and clusters at nanoscales. This modeling proves useful in designing molecular photovoltaic devices. Our methodology holds potential applications in systematic evaluations of such systems and the development of fundamental artificial intelligence databases for predicting related properties.

Chemistry↗
DOE OSTI2022

Bosonic field digitization for quantum computers

Quantum simulation of quantum field theory is a flagship application of quantum computers that promises to deliver capabilities beyond classical computing. The realization of quantum advantage will require methods that can accurately predict error scaling as a function of the resolution and parameters of the model and that can be implemented efficiently on quantum hardware. In this paper, we address the representation of lattice bosonic fields in a discretized field amplitude basis, develop methods to predict error scaling, and present efficient qubit implementation strategies. A low-energy subspace of the bosonic Hilbert space, defined by a boson occupation number cutoff, can be represented with exponentially good accuracy by a low-energy subspace of a finite-size Hilbert space. The finite representation construction and the associated errors are directly related to the accuracy of the Nyquist-Shannon sampling and the finite Fourier transforms of the boson number states in the field and the conjugate-field bases. We analyze the relation between the boson mass, the discretization parameters used for wave function sampling, and the finite representation size. Numerical simulations of small size Φ 4 problems demonstrate that the boson mass optimizing the sampling of the ground state wave function is a good approximation to the optimal boson mass yielding the minimum low-energy subspace size. However, we find that accurate sampling of general wave functions does not necessarily result in accurate representation. Finally, we develop methods for validating and adjusting the discretization parameters to achieve more accurate simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1992

Homogeneous quantum electrodynamic turbulence

The electromagnetic field equations and Dirac equations for oppositely charged wave functions are numerically time-integrated using a spatial Fourier method. The numerical approach used, a spectral transform technique, is based on a continuum representation of physical space. The coupled classical field equations contain a dimensionless parameter which sets the strength of the nonlinear interaction (as the parameter increases, interaction volume decreases). For a parameter value of unity, highly nonlinear behavior in the time-evolution of an individual wave function, analogous to ideal fluid turbulence, is observed. In the truncated Fourier representation which is numerically implemented here, the quantum turbulence is homogeneous but anisotropic and manifests itself in the nonlinear evolution of equilibrium modal spatial spectra for the probability density of each particle and also for the electromagnetic energy density. The results show that nonlinearly interacting fermionic wave functions quickly approach a multi-mode, dynamic equilibrium state, and that this state can be determined by numerical means.

Shebalin, John V.↗
DOE OSTI2023

Constraint of pionless EFT using two-nucleon spectra from lattice QCD

Finite-volume pionless effective field theory (FVEFT π/ ) at next-to-leading order (NLO) is used to analyze the two-nucleon lattice QCD spectrum of Ref. [1], performed at quark masses corresponding to a pion mass of approximately 800 MeV. Specifically, the effective theory is formulated in finite volume, and variational sets of wave functions are optimized using differential programming. Using these wave functions projected to the appropriate finite-volume symmetry group, variational bounds from FVEFT π/ are obtained for the ground state, as well as excited states. By comparison with the lattice QCD GEVP spectrum, different low energy constants (LECs) are constrained. Furthermore, relativistic corrections are incorporated, allowing for the s-d-wave mixing term in the deuteron channel.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Variational mixed quantum/semiclassical simulation of dihalogen guest and rare-gas solid host dynamics

A variational mixed quantum-semiclassical theory for the internal nuclear dynamics of a small molecule and the induced small-amplitude coherent motion of a low-temperature host medium is developed, tested, and used to simulate the temporal evolution of nonstationary states of the internal molecular and surrounding medium degrees of freedom. In this theory, termed the Fixed Vibrational Basis/Gaussian Bath (FVB/GB) method, the system is treated fully quantum mechanically while Gaussian wave packets are used for the bath degrees of freedom. An approximate time-dependent wave function of the entire model is obtained instead of just a reduced system density matrix, so the theory enables the analysis of the entangled system and bath dynamics that ensues following initial displacement of the internal-molecular (system) coordinate from its equilibrium position. The norm- and energy-conserving properties of the propagation of our trial wave function are natural consequences of the Dirac-Frenkel-McLachlan variational principle. The variational approach also stabilizes the time evolution in comparison to the same ansatz propagated under a previously employed locally quadratic approximation to the bath potential and system-bath interaction terms in the bath-parameter equations of motion. Dynamics calculations are carried out for molecular iodine in a 2D krypton lattice that reveal both the time-course of vibrational decoherence and the details of host-atom motion accompanying energy dissipation and dephasing. This work sets the stage for the comprehensive simulation of ultrafast time-resolved optical experiments on small molecules in low-temperature solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Metastable Bound States of the Two-Dimensional Bimagnetoexcitons in the Lowest Landau Levels Approximation

The possible existence of the bound states of the interacting two-dimensional (2D) magnetoexcitons in the lowest Landau levels (LLLs) approximation was investigated using the Landau gauge description. The magnetoexcitons taking part in the formation of the bound state with resultant wave vector k=0 have opposite in-plane wave vectors k and −k and look as two electric dipoles with the arms oriented in-plane perpendicularly to the corresponding wave vectors. The bound state of two antiparallel dipoles moving with equal probability in any direction of the plane with equal but antiparallel wave vectors is characterized by the variational wave function of the relative motion φ{sub n}(k) depending on the modulus |k|. The spins of two electrons and the effective spins of two holes forming the bound states were combined separately in the symmetric or in the antisymmetric forms (↑↓ +η ↓↑) with the same parameter η=±1 for electrons and holes. In the case of the variational wave function φ{sub 2}(k)=(8α{sup 3}){sup 1/2}k{sup 2}l{sub 0}{sup 2}exp [−αk{sup 2}l{sub 0}{sup 2}] the maximum density of the magnetoexcitons in the momentum space representation is concentrated on the in-plane ring with the radius k{sub r}=1/(√αl{sub 0}). The stable bound states of the bimagnetoexciton molecule do not exist for both spin orientations. Instead of them, a deep metastable bound state with the activation barrier comparable with the ionization potential I{sub l} of the magnetoexciton with k=0 was revealed in the case η=1 and α=0.5. In the case η=−1 and α=3.4 only a shallow metastable bound state can appear.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Development of formalisms based on locally coupled open subsystems for calculations in molecular electronic structure and dynamics

Quantum embedding theories model a collection of interacting molecules as a set of subsystems, where each can be treated with a particular electronic structure method (wave function or density functional theory, for example); these theories can lead to computationally efficient and accurate algorithms. Motivated by challenges in the field, we previously described a formalism (that models two subsystems), which we call “locally coupled open subsystems” (LCOS), for the computation of ground-state energies, fractional electron-occupation numbers of the subsystems, and the size-consistent limit of subsystem dissociation. In this work we present the full (nonrelativistic) LCOS theory and the following extensions of our previous work: (i) the framework to study systems composed of multiple subsystems and a procedure to spin-adapt the auxiliary wave function that describes the partitioned system, so that its spin state matches that of the real system of interest; (ii) potential functionals and ideas to employ machine learning for the computation of ground-state densities and energies; (iii) formulation of two LCOS ground-state approaches where the fragments are assigned Kohn-Sham wave functions; and (iv) a time-dependent (TD) extension of these two ground-state formalisms in which the state of the subsystems evolves according to a unitary propagation; from this evolution we can extract TD electron populations of the fragments, for instance. We also discuss potential applications of the TD LCOS theory to linear photoabsorption and Raman spectroscopy. As a result, the developments presented in this work can lead to ground-state and TD electronic structure calculations where the computational scaling can be controlled, depending on the level of theory and the accuracy desired to model each one of the subsystems and their coupling.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1994

Development of New Open-Shell Perturbation and Coupled-Cluster Theories Based on Symmetric Spin Orbitals

A new spin orbital basis is employed in the development of efficient open-shell coupled-cluster and perturbation theories that are based on a restricted Hartree-Fock (RHF) reference function. The spin orbital basis differs from the standard one in the spin functions that are associated with the singly occupied spatial orbital. The occupied orbital (in the spin orbital basis) is assigned the delta(+) = 1/square root of 2(alpha+Beta) spin function while the unoccupied orbital is assigned the delta(-) = 1/square root of 2(alpha-Beta) spin function. The doubly occupied and unoccupied orbitals (in the reference function) are assigned the standard alpha and Beta spin functions. The coupled-cluster and perturbation theory wave functions based on this set of "symmetric spin orbitals" exhibit much more symmetry than those based on the standard spin orbital basis. This, together with interacting space arguments, leads to a dramatic reduction in the computational cost for both coupled-cluster and perturbation theory. Additionally, perturbation theory based on "symmetric spin orbitals" obeys Brillouin's theorem provided that spin and spatial excitations are both considered. Other properties of the coupled-cluster and perturbation theory wave functions and models will be discussed.

Lee, Timothy J.↗
DOE OSTI2015

Effective bond orders from two-step spin–orbit coupling approaches: The I{sub 2}, At{sub 2}, IO{sup +}, and AtO{sup +} case studies

The nature of chemical bonds in heavy main-group diatomics is discussed from the viewpoint of effective bond orders, which are computed from spin–orbit wave functions resulting from spin–orbit configuration interaction calculations. The reliability of the relativistic correlated wave functions obtained in such two-step spin–orbit coupling frameworks is assessed by benchmark studies of the spectroscopic constants with respect to either experimental data, or state-of-the-art fully relativistic correlated calculations. The I{sub 2}, At{sub 2}, IO{sup +}, and AtO{sup +} species are considered, and differences and similarities between the astatine and iodine elements are highlighted. In particular, we demonstrate that spin–orbit coupling weakens the covalent character of the bond in At{sub 2} even more than electron correlation, making the consideration of spin–orbit coupling compulsory for discussing chemical bonding in heavy (6p) main group element systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

A relativistically interacting exactly solvable multi-time model for two massless Dirac particles in 1 + 1 dimensions

The question how to Lorentz transform an N-particle wave function naturally leads to the concept of a so-called multi-time wave function, i.e., a map from (space-time){sup N} to a spin space. This concept was originally proposed by Dirac as the basis of relativistic quantum mechanics. In such a view, interaction potentials are mathematically inconsistent. This fact motivates the search for new mechanisms for relativistic interactions. In this paper, we explore the idea that relativistic interaction can be described by boundary conditions on the set of coincidence points of two particles in space-time. This extends ideas from zero-range physics to a relativistic setting. We illustrate the idea at the simplest model which still possesses essential physical properties like Lorentz invariance and a positive definite density: two-time equations for massless Dirac particles in 1 + 1 dimensions. In order to deal with a spatio-temporally non-trivial domain, a necessity in the multi-time picture, we develop a new method to prove existence and uniqueness of classical solutions: a generalized version of the method of characteristics. Both mathematical and physical considerations are combined to precisely formulate and answer the questions of probability conservation, Lorentz invariance, interaction, and antisymmetry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

TRANSITION PROBABILITIES AND COLLISION STRENGTHS FOR ELECTRON-IMPACT EXCITATION OF Cl III

We report transition probabilities and effective collision strengths for electron-impact excitation of the astrophysically important Cl III ion. The collision strengths are calculated in the close-coupling approximation using the B-spline Breit-Pauli R-matrix method. The multiconfiguration Hartree-Fock method with term-dependent non-orthogonal orbitals is employed for an accurate description of the target wave functions. The 68 fine-structure levels belonging to the 32 LS states of 3s {sup 2}3p{sup 3}, 3s3p{sup 4}, 3s {sup 2}3p {sup 2}3d, 3s {sup 2}3p {sup 2}4s, and 3s {sup 2}3p {sup 2}4p configurations are included in the close-coupling expansion. The effective collision strengths are obtained by averaging the electron collision strengths over a Maxwellian distribution of velocities, and those are tabulated for all 2278 possible fine-structure transitions at electron temperatures in the range from 5000 to 1,000,000 K. Our results are compared with previous theoretical results and available experimental data. Overall, we reached a good agreement with the 23 state calculation of Ramsbottom et al., but some discrepancies are seen for some transitions.

74 ATOMIC AND MOLECULAR PHYSICS↗