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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

One-norm geometric quantum discord and critical point estimation in the XY spin chain

In contrast with entanglement and quantum discord (QD), we investigate the thermal quantum correlation in terms of Schatten one-norm geometric quantum discord (GQD) in the XY spin chain, and analyze their capabilities in detecting the critical point of quantum phase transition. We show that the one-norm GQD can reveal more properties about quantum correlation between two spins, especially for the long-range quantum correlation at finite temperature. Under the influences of site distance, anisotropy and temperature, one-norm GQD and its first derivative make it possible to detect the critical point efficiently for a general XY spin chain. - Highlights: • Comparing with entanglement and QD, one-norm GQD is more robust versus the temperature. • One-norm GQD is more efficient in characterization of long-range quantum correlation between two distant qubits. • One-norm GQD performs well in highlighting the critical point of QPT at zero or low finite temperature. • One-norm GQD has a number of advantages over QD in detecting the critical point of the spin chain.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Fixed points and flow analysis on off-equilibrium dynamics in the boson Boltzmann equation

We consider fixed points of steady solutions and flow directions using the boson Boltzmann equation that is a one-dimensionally reduced kinetic equation after the angular integration. With an elastic collision integral of the two-to-two scattering process, in the dense (dilute) regime where the distribution function is large (small), the boson Boltzmann equation has approximate fixed points with a power-law spectrum in addition to the thermal distribution function. We argue that the power-law fixed point can be exact in special cases. We elaborate a graphical presentation to display evolving flow directions similarly to the renormalization group flow, which explicitly exhibits how fixed points are connected and parameter space is separated by critical lines. We discuss that such a flow diagram contains useful information on thermalization processes out of equilibrium.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

A phenomenon of splitting resonant-tunneling one-point interactions

The so-called δ'-interaction as a particular example in Kurasov’s distribution theory developed on the space of discontinuous (at the point of singularity) test functions, is identified with the diagonal transmission matrix, continuously depending on the strength of this interaction. On the other hand, in several recent publications, the δ'-potential has been shown to be transparent at some discrete values of the strength constant and opaque beyond these values. This discrepancy is resolved here on the simple physical example, namely the heterostructure consisting of two extremely thin layers separated by infinitesimal distance. In the three-scale squeezing limit as the thickness of the layers and the distance between them simultaneously tend to zero, a whole variety of single-point interactions is realized. The key point is the generalization of the δ'-interaction to the family for which the resonance sets appear in the form of a countable number of continuous two-dimensional curves. In this way, the connection between Kurasov’s δ'-interaction and the resonant-tunneling point interactions is derived and the splitting of the resonance sets for tunneling plays a crucial role.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Tuning linear response dynamics near the Dirac points in the bosonic Mott insulator

Optical lattice systems offer the possibility of creating and tuning Dirac points which are present in the tight-binding lattice dispersions. For example, such a behavior can be achieved in the staggered flux lattice or honeycomb type of lattices. Here we focus on the strongly correlated bosonic dynamics in the vicinity of Dirac points. In particular, we investigate bosonic Mott insulator phase in which quasiparticle excitations have a simple particle–hole interpretation. We show that linear response dynamics around Dirac points, can be significantly engineered at least in two ways: by the type of external perturbation or by changing the lattice properties. The key role is played by the interband transitions. Moreover, we explain that the behavior of these transitions is directly connected to different energy scales of the effective hopping amplitudes for particles and holes. Presented in this work theoretical study about tunability of linear response dynamics near the Dirac points can be directly simulated in the optical lattice systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Modeling strong discontinuities in the material point method using a single velocity field

We propose a new way to include strong velocity discontinuities in the material point method (MPM). We use the recent idea of damage gradient partitioning to dynamically determine whether or not deformed locations of material points are on the same side of a discontinuity as each node of a finite element discretization of the Eulerian velocity field. Velocity basis functions associated with the finite element nodes are then altered to ensure that their contributions to discontinuous components of the velocity are supported only at points assigned to the same side of the discontinuity. The partitioning of material points relative to each finite element node eliminates the need for indexing partitions, and accommodates discontinuities that do not partition material into disjoint bodies (e.g., propagating cracks). By building velocity discontinuities directly into the approximation space, sliding contact, separation, and multi-body interaction are possible within a single velocity field. The methodology avoids the need to track contact surfaces, construct and evolve explicit cracks, or use multiple velocity fields. Several numerical examples are computed to support these claims. The examples are also compared to the conventional MPM, demonstrating the method’s superiority in dealing with sliding contact and separation.

42 ENGINEERING↗
DOE OSTI2020

Migration energy barriers and diffusion anisotropy of point defects on tungsten surfaces

We report tungsten is one of the most promising candidates for plasma-facing materials in future fusion devices, owing to its high performance under extreme irradiation conditions. However, irradiation-induced surface morphology varies significantly, depending on the irradiation type, fluence, and flux. Therefore, it is critical to examine the dynamics of point defects on tungsten (W) surfaces to understand how irradiation affects surface morphology. In this study, we employ the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC) method to search for potential migration paths of point defects on W (1 0 0), (1 1 0) and (1 1 1) surfaces. The first-principles calculations are then used to accurately determine the migration energy barriers. The obtained paths and barriers are incorporated into a kinetic Monte Carlo (KMC) model to determine trajectories and diffusivities, which are described by diffusion tensors to demonstrate their anisotropic features. Multiple diffusion mechanisms have been identified on different surfaces, with various anisotropy factors. Particularly, point defects on the W (1 1 0) surface have the highest diffusivities, with anisotropy factors independent of temperatures. In comparison, the anisotropy of the W (1 0 0) surface decreases as temperature increases, while the W (1 1 1) surface is isotropic for point defects. This study provides insights into defect transport properties on different surfaces, which are essential for understanding the early stages of irradiation-induced microstructural evolutions and surface morphology of tungsten.

36 MATERIALS SCIENCE↗
DOE OSTI2019

KinBot: Automated stationary point search on potential energy surfaces

KinBot is a Python code that automatically characterizes kinetically important stationary points on reactive potential energy surfaces and arranges the results into a form that lends itself easily to master equation calculations. This version of KinBot tackles C, H, O and S atom containing species and unimolecular (isomerization or dissociation) reactions. KinBot iteratively changes the geometry of the reactant to obtain initial guesses for reactive saddle points defined by KinBot’s reaction types, which are then optimized by a third-party quantum chemistry package. KinBot verifies the connectivity of the saddle points with the reactant and identifies the products through intrinsic reaction coordinate calculations. Here, new calculations can be automatically spawned from the products to obtain complete potential energy surfaces. The utilities of KinBot include conformer searches, projected frequency and hindered rotor calculations, and the automatic determination of the rotational symmetry numbers. Input files for popular RRKM master equation codes are automatically built, enabling an automated workflow all the way to the calculation of pressure and temperature dependent rate coefficients. Four examples are as follows: (i) [1,3]-sigmatropic H-migration reactions of unsaturated hydrocarbons and oxygenates are calculated to assess the relative importance of suprafacial and antrafacial reactions. (ii) Saddle points on three products of gamma-valerolactone thermal decomposition are studied and compared to literature potential energy surfaces. (iii) The previously published propene+OH reaction is reproduced to show the capability of building an entire potential energy surface. (iv) All species up to C4 in the Aramco Mech 2.0 are subjected to a KinBot search.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Discrete stochastic model of point defect-dislocation interaction for simulating dislocation climb

Dislocation climb is an important high temperature process in metals plasticity, responsible for the phenomena such as creep, swelling, or hardening. Climb is defined by the ability of dislocations to leave their original glide plane by interacting with point defects. As such, dislocation climb is controlled by point defect diffusion/absorption/emission, all of which involve thermal activation. The existing thermodynamically consistent models for climb are generally formulated in a continuum framework, through the definition of effective defect fluxes and climb propensities in response to thermodynamic driving forces. However, the point-wise discrete nature of vacancies (and/or self-interstitials) confers a highly discrete nature to the climb dynamics, which is also strongly affected by elastic forces. The combination of discreteness, thermal activation, and elasticity makes this process too challenging for direct atomistic methods such as molecular dynamics. Here we develop a kinetic Monte Carlo model that captures vacancy generation and transport kinetics acting in conjuction with the evolving elastic fields provided by discrete dislocation dynamics simulations. The two models are coupled via the applied stresses and stress gradients generated by dislocation structures at vacancy locations. Our simulations reveal two surprising results. First that climb is dominated by vacancy emission even when the background vacancy concentration is much higher than the equilibrium one. And, second, that climb velocities might be much faster than otherwise believed when one uses the classical theories of climb. These effects are due to the locality of vacancy-dislocation processes, which are not captured in classical treatments that assume smooth vacancy fluxes and homogeneous concentrations. We apply the method to study elementary climb processes in body-centered cubic iron and furnish climb mobility functions to be used in parametric dislocation dynamics and/or crystal plasticity simulations. Here, we apply the technique to study non-conservative plastic bypass of spherical precipitates by edge dislocations and point out the differences between our discrete approach and existing continuum formulations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Fabrication methods for high reflectance dielectric-metal point contact rear mirror for optoelectronic devices

The patterned dielectric back contact (PDBC) structure can be used to form a point-contact architecture that features a dielectric spacer with spatially distributed, reduced-area metal point contacts between the semiconductor back not recognized contact layer and the metal back contact. In this structure, the dielectric-metal region provides higher reflectance and is electrically insulating. Reduced-area metal point contacts provide electrical conduction for the back contact but typically have lower reflectance. The fabrication methods discussed in this article were developed for thermophotovoltaic cells, but they apply to any III-V optoelectronic device requiring the use of a conductive and highly reflective back contact. Patterned dielectric back contacts may be used for enhanced sub-bandgap reflectance, for enhanced photon recycling near the bandgap energy, or both depending on the optoelectronic application. The following fabrication methods are discussed in the article: PDBC fabrication procedures for spin-on dielectrics and commonly evaporated dielectrics to form the spacer layer; methods to selectively etch a parasitically absorbing back contact layer using metal point contacts as an etch mask; methods incorporating a dielectric etch through different process techniques such as reactive ion and wet etching.

14 SOLAR ENERGY↗
DOE OSTI2016

A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks

Most classical simulations of metal-organic frameworks model electrostatic interactions using point charges on each atom in the structure. We report atomic point charges derived from periodic DFT electronic structure calculations for over 2,000 unique experimentally synthesized MOFs. These charges are publicly available as a supplement to the Computation-Ready Experimental MOF database. These DFT derived atomic point charges are compared to semi-empirical group contribution and charge equilibration methods for assigning charges. As an example of using these charges, we examined each MOF for usefulness in the adsorptive removal of tert-butyl mercaptan (TBM) from natural gas. Monte Carlo simulations revealed many candidate MOF structures with high selectivity for TBM over CH 4 and high TBM capacity. As a result, we anticipate that this public dataset of atomic point charges for MOFs will facilitate high-throughput screening for a wide variety applications where electrostatic interactions must be considered.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Accessing the exceptional points of parity-time symmetric acoustics

Parity-time (PT) symmetric systems experience phase transition between PT exact and broken phases at exceptional point. These PT phase transitions contribute significantly to the design of single mode lasers, coherent perfect absorbers, isolators, and diodes. However, such exceptional points are extremely difficult to access in practice because of the dispersive behaviour of most loss and gain materials required in PT symmetric systems. Here we introduce a method to systematically tame these exceptional points and control PT phases. Our experimental demonstration hinges on an active acoustic element that realizes a complex-valued potential and simultaneously controls the multiple interference in the structure. The manipulation of exceptional points offers new routes to broaden applications for PT symmetric physics in acoustics, optics, microwaves and electronics, which are essential for sensing, communication and imaging.

42 ENGINEERING↗
DOE OSTI2019

Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations

Linear response time dependent density functional theory (TDDFT), which builds upon configuration interaction singles (CIS) and TD-Hartree–Fock (TDHF), is the most widely used class of excited state quantum chemistry methods and is often employed to study photochemical processes. This paper studies the behavior of the resulting excited state potential energy surfaces beyond the Coulson–Fischer (CF) point in single bond dissociations, when the optimal reference determinant is spin-polarized. Many excited states exhibit sharp kinks at the CF point, and connect to different dissociation limits via a zone of unphysical concave curvature. In particular, the unrestricted M S = 0 lowest triplet T 1 state changes character, and does not dissociate into ground state fragments. The unrestricted M S = ±1 T 1 CIS states better approximate the physical dissociation limit, but their degeneracy is broken beyond the CF point for most single bond dissociations. On the other hand, the M S = ±1 T 1 TDHF states reach the asymptote too soon, by merging with the ground state from the CF point onwards. Use of local exchange–correlation functionals causes M S = ±1 T 1 TDDFT states to resemble their unphysical M S = 0 counterpart. The 2 orbital, 2-electron model system of minimal basis H 2 is analytically treated to understand the origin of these issues, revealing that the lack of double excitations is at the root of these remarkable observations. In conclusion, the behavior of excited state surfaces is also numerically examined for species like H 2 , NH 3 , C 2 H 6 and LiH in extended basis sets.

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

Equilibrium expectations for non-Gaussian fluctuations near a QCD critical point

With the highly anticipated results from the Beam Energy Scan II program at RHIC being recently revealed, an understanding of particle-number fluctuations and their significance as a potential signature of a possible QCD critical point is crucial. Early works that embarked on this endeavor sought to estimate the fluctuations due to the presence of a critical point assuming they stay in equilibrium. From these results came the proposal to focus efforts on higher, non-Gaussian, moments of the event-by-event distributions, in particular of the number of protons. These non-Gaussian moments are especially sensitive to critical fluctuations, as their magnitudes are proportional to high powers of the critical correlation length. As the equation of state provides key input for hydrodynamical simulations of heavy-ion collisions, we estimate equilibrium fluctuations from the BEST equation of state (EoS) that includes critical features from the 3D Ising Model. In particular, the proton factorial cumulants and their dependence on non-universal mapping parameters is investigated within the BEST EoS. Furthermore, the correlation length, as a central quantity for the assessment of fluctuations in the vicinity of a critical point, is also calculated in a consistent manner with the scaling equation of state. An understanding of the equilibrium estimates of proton factorial cumulants will be useful for further comparison to estimates of out-of-equilibrium fluctuations in order to determine the magnitude of the observable fluctuations to be expected in heavyion collision experiments, in which the time spent near a critical point is short.

Karthein, Jamie M. [Massachusetts Institute of Tec↗
DOE OSTI2014

Inflection points of microcanonical entropy: Monte Carlo simulation of q state Potts model on a finite square lattice

Traditional definition of phase transition involves an infinitely large system in thermodynamic limit. Finite systems such as biological proteins exhibit cooperative behavior similar to phase transitions. We employ recently discovered analysis of inflection points of microcanonical entropy to estimate the transition temperature of the phase transition in q state Potts model on a finite two dimensional square lattice for q=3 (second order) and q=8 (first order). The difference of energy density of states (DOS) Δ ln g(E) = ln g(E+ ΔE) −ln g(E) exhibits a point of inflexion at a value corresponding to inverse transition temperature. This feature is common to systems exhibiting both first as well as second order transitions. While the difference of DOS registers a monotonic variation around the point of inflexion for systems exhibiting second order transition, it has an S-shape with a minimum and maximum around the point of inflexion for the case of first order transition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Shot noise in systems with semi-Dirac points

We calculate the ballistic conductance and shot noise of electrons through a two-dimensional stripe system (width W ≫ length L) with semi-Dirac band-touching points. We find that the ratio between zero-temperature noise power and mean current (the Fano factor) is highly anisotropic. When the transport is along the linear-dispersion direction and the Fermi energy is fixed at the semi-Dirac point, the Fano factor has a universal value F = 0.179 while a minimum conductivity exists and scales with L{sup 1∕2}. Along the parabolic dispersion direction, the Fano factor at the semi-Dirac point has a contact-independent limit exceeding 0.9, which varies weakly with L due to the common-path interference of evanescent waves. Our findings suggest a way to discern the type of band-touching points.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

H-point exciton transitions in bulk MoS{sub 2}

Reflectance and photoreflectance spectrum of bulk MoS{sub 2} around its direct bandgap energy have been measured at 12 K. Apart from spectral features due to the A and B ground state exciton transitions at the K-point of the Brillouin zone, one observes additional features at nearby energies. Through lineshape analysis the character of two prominent additional features are shown to be quite different from that of A and B. By comparing with reported electronic band structure calculations, these two additional features are identified as ground state exciton transitions at the H-point of the Brillouin zone involving two spin-orbit split valance bands. The excitonic energy gap at the H-point is 1.965 eV with a valance bands splitting of 185 meV. While at the K-point, the corresponding values are 1.920 eV and 205 meV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

X-point position dependence of edge intrinsic toroidal rotation on the Tokamak à Configuration Variable

Recent theoretical work predicts intrinsic toroidal rotation in the tokamak edge to depend strongly on the normalized major radial position of the X-point. With this motivation, we conducted a series of Ohmic L-mode shots on the Tokamak à Configuration Variable, moving the X-point from the inboard to the outboard edge of the last closed flux surface in both lower and upper single null configurations. The edge toroidal rotation evolved from strongly co-current for an inboard X-point to either vanishing or counter-current for an outboard X-point, in agreement with the theoretical expectations. The whole rotation profile shifted roughly rigidly with the edge rotation, resulting in variation of the peak core rotation by more than a factor of two. Core rotation reversals had little effect on the edge rotation. Edge rotation was slightly more counter-current for unfavorable than favorable ∇B drift discharges.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Architecture of chaotic attractors for flows in the absence of any singular point

Some chaotic attractors produced by three-dimensional dynamical systems without any singular point have now been identified, but explaining how they are structured in the state space remains an open question. We here want to explain—in the particular case of the Wei system—such a structure, using one-dimensional sets obtained by vanishing two of the three derivatives of the flow. The neighborhoods of these sets are made of points which are characterized by the eigenvalues of a 2 × 2 matrix describing the stability of flow in a subspace transverse to it. We will show that the attractor is spiralling and twisted in the neighborhood of one-dimensional sets where points are characterized by a pair of complex conjugated eigenvalues. We then show that such one-dimensional sets are also useful in explaining the structure of attractors produced by systems with singular points, by considering the case of the Lorenz system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗