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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 883 records · Page 49
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DOE OSTI2015

Self-consistent inclusion of classical large-angle Coulomb collisions in plasma Monte Carlo simulations

Large-angle Coulomb collisions allow for the exchange of a significant proportion of the energy of a particle in a single collision, but are not included in models of plasmas based on fluids, the Vlasov–Fokker–Planck equation, or currently available plasma Monte Carlo techniques. Their unique effects include the creation of fast ‘knock-on’ ions, which may be more likely to undergo certain reactions, and distortions to ion distribution functions relative to what is predicted by small-angle collision only theories. We present a computational method which uses Monte Carlo techniques to include the effects of large-angle Coulomb collisions in plasmas and which self-consistently evolves distribution functions according to the creation of knock-on ions of any generation. The method is used to demonstrate ion distribution function distortions in an inertial confinement fusion (ICF) relevant scenario of the slowing of fusion products.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Nonadiabatic Dynamics in Atomistic Environments: Harnessing Quantum-Classical Theory with Generalized Quantum Master Equations

The development of methods that can efficiently and accurately treat nonadiabatic dynamics in quantum systems coupled to arbitrary atomistic environments remains a significant challenge in problems ranging from exciton transport in photovoltaic materials to electron and proton transfer in catalysis. Here we show that our recently introduced MF-GQME approach, which combines Ehrenfest mean field theory with the generalized quantum master equation framework, is able to yield quantitative accuracy over a wide range of charge-transfer regimes in fully atomistic environments. This is accompanied by computational speed-ups of up to 3 orders of magnitude over a direct application of Ehrenfest theory. Here, this development offers the opportunity to efficiently investigate the atomistic details of nonadiabatic quantum relaxation processes in regimes where obtaining accurate results has previously been elusive.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Itinerant density wave instabilities at classical and quantum critical points

Charge ordering in metals is a fundamental instability of the electron sea, occurring in a host of materials and often linked to other collective ground states such as superconductivity. What is difficult to parse, however, is whether the charge order originates among the itinerant electrons or whether it arises from the ionic lattice. Here in this study we employ high-resolution X-ray diffraction, combined with high-pressure and low-temperature techniques and theoretical modelling, to trace the evolution of the ordering wavevector Q in charge and spin density wave systems at the approach to both thermal and quantum phase transitions. The non-monotonic behaviour of Q with pressure and the limiting sinusoidal form of the density wave point to the dominant role of the itinerant instability in the vicinity of the critical points, with little influence from the lattice. Fluctuations rather than disorder seem to disrupt coherence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Analog simulator of integro-differential equations with classical memristors

An analog computer makes use of continuously changeable quantities of a system, such as its electrical, mechanical, or hydraulic properties, to solve a given problem. While these devices are usually computationally more powerful than their digital counterparts, they suffer from analog noise which does not allow for error control. We will focus on analog computers based on active electrical networks comprised of resistors, capacitors, and operational amplifiers which are capable of simulating any linear ordinary differential equation. However, the class of nonlinear dynamics they can solve is limited. In this work, by adding memristors to the electrical network, we show that the analog computer can simulate a large variety of linear and nonlinear integro-differential equations by carefully choosing the conductance and the dynamics of the memristor state variable. We study the performance of these analog computers by simulating integro-diferential models related to fluid dynamics, nonlinear Volterra equations for population growth, and quantum models describing non-Markovian memory effects, among others. Finally, we perform stability tests by considering imperfect analog components, obtaining robust solutions with up to 13% relative error for relevant timescales.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Classical non-Markovian Boltzmann equation

The modeling of particle transport involves anomalous diffusion, (x²(t) ) ∝ t{sup α} with α ≠ 1, with subdiffusive transport corresponding to 0 < α < 1 and superdiffusive transport to α > 1. These anomalies give rise to fractional advection-dispersion equations with memory in space and time. The usual Boltzmann equation, with only isolated binary collisions, is Markovian and, in particular, the contributions of the three-particle distribution function are neglected. We show that the inclusion of higher-order distribution functions give rise to an exact, non-Markovian Boltzmann equation with resulting transport equations for mass, momentum, and kinetic energy with memory in both time and space. The two- and the three-particle distribution functions are considered under the assumption that the two- and the three-particle correlation functions are translationally invariant that allows us to obtain advection-dispersion equations for modeling transport in terms of spatial and temporal fractional derivatives.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Surface hopping outperforms secular Redfield theory when reorganization energies range from small to moderate (and nuclei are classical)

We evaluate the accuracy of Tully’s surface hopping algorithm for the spin-boson model in the limit of small to moderate reorganization energy. We calculate transition rates between diabatic surfaces in the exciton basis and compare against exact results from the hierarchical equations of motion; we also compare against approximate rates from the secular Redfield equation and Ehrenfest dynamics. We show that decoherence-corrected surface hopping performs very well in this regime, agreeing with secular Redfield theory for very weak system-bath coupling and outperforming secular Redfield theory for moderate system-bath coupling. Surface hopping can also be extended beyond the Markovian limits of standard Redfield theory. Given previous work [B. R. Landry and J. E. Subotnik, J. Chem. Phys. 137, 22A513 (2012)] that establishes the accuracy of decoherence-corrected surface-hopping in the Marcus regime, this work suggests that surface hopping may well have a very wide range of applicability.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations

Recently, a novel approach to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations has been suggested [Schwörer et al., J. Chem. Phys. 138, 244103 (2013)]. Here, the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 10{sup 3}-10{sup 5} molecules as negative gradients of a DFT/PMM hybrid Hamiltonian. The electrostatic interactions are efficiently described by a hierarchical fast multipole method (FMM). Adopting recent progress of this FMM technique [Lorenzen et al., J. Chem. Theory Comput. 10, 3244 (2014)], which particularly entails a strictly linear scaling of the computational effort with the system size, and adapting this revised FMM approach to the computation of the interactions between the DFT and PMM fragments of a simulation system, here, we show how one can further enhance the efficiency and accuracy of such DFT/PMM-MD simulations. The resulting gain of total performance, as measured for alanine dipeptide (DFT) embedded in water (PMM) by the product of the gains in efficiency and accuracy, amounts to about one order of magnitude. We also demonstrate that the jointly parallelized implementation of the DFT and PMM-MD parts of the computation enables the efficient use of high-performance computing systems. The associated software is available online.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Quantum field theory of classically unstable Hamiltonian dynamics

We study a class of dynamical systems for which the motions can be described in terms of geodesics on a manifold (ordinary potential models can be cast into this form by means of a conformal map). It is rigorously proven that the geodesic deviation equation of Jacobi, constructed with a second covariant derivative, is unitarily equivalent to that of a parametric harmonic oscillator, and we study the second quantization of this oscillator. The excitations of the Fock space modes correspond to the emission and absorption of quanta into the dynamical medium, thus associating unstable behavior of the dynamical system with calculable fluctuations in an ensemble with possible thermodynamic consequences.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Veselago lensing in graphene with a p-n junction: Classical versus quantum effects

The feasibility of Veselago lensing in graphene with a p-n junction is investigated numerically for realistic injection leads. Two different set-ups with two narrow leads are considered with absorbing or reflecting side edges. This allows us to separately determine the influence of scattering on electron focusing for the edges and the p-n interface. Both semiclassical and tight-binding simulations show a distinctive peak in the transmission probability that is attributed to the Veselago lensing effect. We investigate the robustness of this peak on the width of the injector, the position of the p-n interface, and different gate potential profiles. Furthermore, the influence of scattering by both short- and long-range impurities is considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Structure of the glass-forming metallic liquids by ab-initio and classical molecular dynamics, a case study: Quenching the Cu{sub 60}Ti{sub 20}Zr{sub 20} alloy

We consider the question of the amorphization of metallic alloys by melt quenching, as predicted by molecular dynamics simulations with semi-empirical potentials. The parametrization of the potentials is discussed on the example of the ternary Cu-Ti-Zr transition metals alloy, using the ab-initio simulation as a reference. The pair structure in the amorphous state is computed from a potential of the Stillinger-Weber form. The transferability of the parameters during the quench is investigated using two parametrizations: from solid state data, as usual and from a new parametrization on the liquid structure. When the adjustment is made on the pair structure of the liquid, a satisfactory transferability is found between the pure components and their alloys. The liquid structure predicted in this way agrees well with experiment, in contrast with the one obtained using the adjustment on the solid. The final structure, after quenches down to the amorphous state, determined with the new set of parameters is shown to be very close to the ab-initio one, the latter being in excellent agreement with recent X-rays diffraction experiments. The corresponding critical temperature of the glass transition is estimated from the behavior of the heat capacity. Discussion on the consistency between the structures predicted using semi-empirical potentials and ab-initio simulation, and comparison of different experimental data underlines the question of the dependence of the final structure on the thermodynamic path followed to reach the amorphous state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Quantum learning of classical stochastic processes: The completely positive realization problem

Among several tasks in Machine Learning, a specially important one is the problem of inferring the latent variables of a system and their causal relations with the observed behavior. A paradigmatic instance of this is the task of inferring the hidden Markov model underlying a given stochastic process. This is known as the positive realization problem (PRP), [L. Benvenuti and L. Farina, IEEE Trans. Autom. Control 49(5), 651–664 (2004)] and constitutes a central problem in machine learning. The PRP and its solutions have far-reaching consequences in many areas of systems and control theory, and is nowadays an important piece in the broad field of positive systems theory. We consider the scenario where the latent variables are quantum (i.e., quantum states of a finite-dimensional system) and the system dynamics is constrained only by physical transformations on the quantum system. The observable dynamics is then described by a quantum instrument, and the task is to determine which quantum instrument — if any — yields the process at hand by iterative application. We take as a starting point the theory of quasi-realizations, whence a description of the dynamics of the process is given in terms of linear maps on state vectors and probabilities are given by linear functionals on the state vectors. This description, despite its remarkable resemblance with the hidden Markov model, or the iterated quantum instrument, is however devoid of any stochastic or quantum mechanical interpretation, as said maps fail to satisfy any positivity conditions. The completely positive realization problem then consists in determining whether an equivalent quantum mechanical description of the same process exists. We generalize some key results of stochastic realization theory, and show that the problem has deep connections with operator systems theory, giving possible insight to the lifting problem in quotient operator systems. Our results have potential applications in quantum machine learning, device-independent characterization and reverse-engineering of stochastic processes and quantum processors, and more generally, of dynamical processes with quantum memory [M. Guţă, Phys. Rev. A 83(6), 062324 (2011); M. Guţă and N. Yamamoto, e-print http://arxiv.org/abs/1303.3771 (2013)].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Optimal space of linear classical observables for Maxwell k-forms via spacelike and timelike compact de Rham cohomologies

Being motivated by open questions in gauge field theories, we consider non-standard de Rham cohomology groups for timelike compact and spacelike compact support systems. These cohomology groups are shown to be isomorphic respectively to the usual de Rham cohomology of a spacelike Cauchy surface and its counterpart with compact support. Furthermore, an analog of the usual Poincaré duality for de Rham cohomology is shown to hold for the case with non-standard supports as well. We apply these results to find optimal spaces of linear observables for analogs of arbitrary degree k of both the vector potential and the Faraday tensor. The term optimal has to be intended in the following sense: The spaces of linear observables we consider distinguish between different configurations; in addition to that, there are no redundant observables. This last point in particular heavily relies on the analog of Poincaré duality for the new cohomology groups.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Explosive synchronization coexists with classical synchronization in the Kuramoto model

Explosive synchronization has recently been reported in a system of adaptively coupled Kuramoto oscillators, without any conditions on the frequency or degree of the nodes. Here, we find that, in fact, the explosive phase coexists with the standard phase of the Kuramoto oscillators. We determine this by extending the mean-field theory of adaptively coupled oscillators with full coupling to the case with partial coupling of a fraction f. This analysis shows that a metastable region exists for all finite values of f > 0, and therefore explosive synchronization is expected for any perturbation of adaptively coupling added to the standard Kuramoto model. We verify this theory with GPU-accelerated simulations on very large networks (N ∼ 10{sup 6}) and find that, in fact, an explosive transition with hysteresis is observed for all finite couplings. By demonstrating that explosive transitions coexist with standard transitions in the limit of f → 0, we show that this behavior is far more likely to occur naturally than was previously believed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Breaking the efficiency limit for high-frequency blazed multilayer soft x-ray gratings: Conical vs classical diffraction

High-frequency multilayer-coated blazed diffraction gratings (HFMBGs) are most promising elements for ultrahigh resolution soft x-ray spectroscopy. As it has been demonstrated recently [Voronov et al., Opt. Express 23, 4771 (2015)], the efficiency limit for in-plane diffraction can exceed 2–3 times, in higher orders too, when the period of a HFMBG is shorter than an attenuation length for soft x-rays and a bilayer asymmetry is designed. In this letter, using numerical experiments based on the rigorous electromagnetic theory, a possibility of off-plane diffraction and symmetrical multilayer coatings to enhance the efficiency of soft-x-ray high-order HFMBGs very closely to the absolute limit, i.e., 0.92–0.98 of the reflectance of the respective W/B4C multilayer, has been demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Scale genesis and gravitational wave in a classically scale invariant extension of the standard model

We assume that the origin of the electroweak (EW) scale is a gauge-invariant scalar-bilinear condensation in a strongly interacting non-abelian gauge sector, which is connected to the standard model via a Higgs portal coupling. The dynamical scale genesis appears as a phase transition at finite temperature, and it can produce a gravitational wave (GW) background in the early Universe. We find that the critical temperature of the scale phase transition lies above that of the EW phase transition and below few O(100) GeV and it is strongly first-order. We calculate the spectrum of the GW background and find the scale phase transition is strong enough that the GW background can be observed by DECIGO.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗