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DOE OSTI2014

Study of nonlinear electron-acoustic solitary and shock waves in a dissipative, nonplanar space plasma with superthermal hot electrons

With the consideration of the superthermal electron distribution, we present a theoretical investigation about the nonlinear propagation of electron-acoustic solitary and shock waves in a dissipative, nonplanar non-Maxwellian plasma comprised of cold electrons, superthermal hot electrons, and stationary ions. The reductive perturbation technique is used to obtain a modified Korteweg-de Vries Burgers equation for nonlinear waves in this plasma. We discuss the effects of various plasma parameters on the time evolution of nonplanar solitary waves, the profile of shock waves, and the nonlinear structure induced by the collision between planar solitary waves. It is found that these parameters have significant effects on the properties of nonlinear waves and collision-induced nonlinear structure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

Thermodynamics and flow-frames for dissipative relativistic fluids

A general thermodynamic treatment of dissipative relativistic fluids is introduced, where the temperature four vector is not parallel to the velocity field of the fluid. Generic stability and kinetic equilibrium points out a particular thermodynamics, where the temperature vector is parallel to the enthalpy flow vector and the choice of the flow fixes the constitutive functions for viscous stress and heat. The linear stability of the homogeneous equilibrium is proved in a mixed particle-energy flow-frame.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Conservative and dissipative force field for simulation of coarse-grained alkane molecules: A bottom-up approach

We apply operational procedures available in the literature to the construction of coarse-grained conservative and friction forces for use in dissipative particle dynamics (DPD) simulations. The full procedure rely on a bottom-up approach: large molecular dynamics trajectories of n-pentane and n-decane modeled with an anisotropic united atom model serve as input for the force field generation. As a consequence, the coarse-grained model is expected to reproduce at least semi-quantitatively structural and dynamical properties of the underlying atomistic model. Two different coarse-graining levels are studied, corresponding to five and ten carbon atoms per DPD bead. The influence of the coarse-graining level on the generated force fields contributions, namely, the conservative and the friction part, is discussed. It is shown that the coarse-grained model of n-pentane correctly reproduces self-diffusion and viscosity coefficients of real n-pentane, while the fully coarse-grained model for n-decane at ambient temperature over-predicts diffusion by a factor of 2. However, when the n-pentane coarse-grained model is used as a building block for larger molecule (e.g., n-decane as a two blobs model), a much better agreement with experimental data is obtained, suggesting that the force field constructed is transferable to large macro-molecular systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Nonequilibrium fluctuation-dissipation relations for one- and two-particle correlation functions in steady-state quantum transport

We study the non-equilibrium (NE) fluctuation-dissipation (FD) relations in the context of quantum thermoelectric transport through a two-terminal nanodevice in the steady-state. The FD relations for the one- and two-particle correlation functions are derived for a model of the central region consisting of a single electron level. Explicit expressions for the FD relations of the Green's functions (one-particle correlations) are provided. The FD relations for the current-current and charge-charge (two-particle) correlations are calculated numerically. We use self-consistent NE Green's functions calculations to treat the system in the absence and in the presence of interaction (electron-phonon) in the central region. We show that, for this model, there is no single universal FD theorem for the NE steady state. There are different FD relations for each different class of problems. We find that the FD relations for the one-particle correlation function are strongly dependent on both the NE conditions and the interactions, while the FD relations of the current-current correlation function are much less dependent on the interaction. The latter property suggests interesting applications for single-molecule and other nanoscale transport experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Raman scattering in Si/SiGe nanostructures: Revealing chemical composition, strain, intermixing, and heat dissipation

We present a quantitative analysis of Raman scattering in various Si/Si{sub 1-x}Ge{sub x} multilayered nanostructures with well-defined Ge composition (x) and layer thicknesses. Using Raman and transmission electron microscopy data, we discuss and model Si/SiGe intermixing and strain. By analyzing Stokes and anti-Stokes Raman signals, we calculate temperature and discuss heat dissipation in the samples under intense laser illumination.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2014

A nonlinear model for magnetoacoustic waves in dense dissipative plasmas with degenerate electrons

The properties of nonlinear fast magnetoacoustic waves in dense dissipative plasmas with degenerate electrons are studied theoretically in the framework of the Zabolotskaya-Khokhlov (ZK) equation for small but finite amplitude excitations. Shock-like solutions of the ZK equation are obtained and are applied to parameters relevant to white dwarf stars.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

Dissipative particle dynamics simulations of deformation and aggregation of healthy and diseased red blood cells in a tube flow

In this paper, we report simulation results assessing the deformation and aggregation of mixed healthy and malaria-infected red blood cells (RBCs) in a tube flow. A three dimensional particle model based on Dissipative Particle Dynamics (DPD) is developed to predict the tube flow containing interacting cells. The cells are also modelled by DPD, with a Morse potential to characterize the cell-cell interaction. As validation tests, a single RBC in a tube flow and two RBCs in a static flow are simulated to examine the cell deformation and intercellular interaction, respectively. The study of two cells, one healthy and the other malaria-infected RBCs in a tube flow demonstrates that the malaria-infected RBC (in the leading position along flow direction) has different effects on the healthy RBC (in the trailing position) at the different stage of parasite development or at the different capillary number. With parasitic development, the malaria-infected RBC gradually loses its deformability, and in turn the corresponding trailing healthy RBC also deforms less due to the intercellular interaction. With increasing capillary number, both the healthy and malaria-infected RBCs are likely to undergo an axisymmetric motion. The minimum intercellular distance becomes small enough so that rouleaux is easily formed, i.e., the healthy and malaria-infected RBCs are difficultly disaggregated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Stability conditions for exact-exchange Kohn-Sham methods and their relation to correlation energies from the adiabatic-connection fluctuation-dissipation theorem

The occurrence of instabilities, in particular singlet-triplet and singlet-singlet instabilities, in the exact-exchange (EXX) Kohn-Sham method is investigated. Hessian matrices of the EXX electronic energy with respect to the expansion coefficients of the EXX effective Kohn-Sham potential in an auxiliary basis set are derived. The eigenvalues of these Hessian matrices determine whether or not instabilities are present. Similar as in the corresponding Hartree-Fock case instabilities in the EXX method are related to symmetry breaking of the Hamiltonian operator for the EXX orbitals. In the EXX methods symmetry breaking can easily be visualized by displaying the local multiplicative exchange potential. Examples (N{sub 2}, O{sub 2}, and the polyyne C{sub 10}H{sub 2}) for instabilities and symmetry breaking are discussed. The relation of the stability conditions for EXX methods to approaches calculating the Kohn-Sham correlation energy via the adiabatic-connection fluctuation-dissipation (ACFD) theorem is discussed. The existence or nonexistence of singlet-singlet instabilities in an EXX calculation is shown to indicate whether or not the frequency-integration in the evaluation of the correlation energy is singular in the EXX-ACFD method. This method calculates the Kohn-Sham correlation energy through the ACFD theorem theorem employing besides the Coulomb kernel also the full frequency-dependent exchange kernel and yields highly accurate electronic energies. For the case of singular frequency-integrands in the EXX-ACFD method a regularization is suggested. Finally, we present examples of molecular systems for which the self-consistent field procedure of the EXX as well as the Hartree-Fock method can converge to more than one local minimum depending on the initial conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Dissipative quantum computing with open quantum walks

An open quantum walk approach to the implementation of a dissipative quantum computing scheme is presented. The formalism is demonstrated for the example of an open quantum walk implementation of a 3 qubit quantum circuit consisting of 10 gates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Energy relaxation of a dissipative quantum oscillator

The dissipative harmonic oscillator is studied as a model for vibrational relaxation in a liquid environment. Continuum limit expressions are derived for the time-dependent average energy, average width of the population, and the vibrational population itself. The effect of the magnitude of the solute-solvent interaction, expressed in terms of a friction coefficient, solvent temperature, and initial energy of the oscillator on the relaxation has been studied. These results shed light on the recent femtosecond stimulated Raman scattering probe of the 1570 cm{sup −1} −C=C− stretching mode of trans-Stilbene in the first (S{sub 1}) excited electronic state. When the oscillator is initially cold with respect to the bath temperature, its average energy and width increase in time. When it is initially hot, the average energy and width decrease with time in qualitative agreement with the experimental observations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Hybrid molecular-continuum simulations using smoothed dissipative particle dynamics

We present a new multiscale simulation methodology for coupling a region with atomistic detail simulated via molecular dynamics (MD) to a numerical solution of the fluctuating Navier-Stokes equations obtained from smoothed dissipative particle dynamics (SDPD). In this approach, chemical potential gradients emerge due to differences in resolution within the total system and are reduced by introducing a pairwise thermodynamic force inside the buffer region between the two domains where particles change from MD to SDPD types. When combined with a multi-resolution SDPD approach, such as the one proposed by Kulkarni et al. [J. Chem. Phys. 138, 234105 (2013)], this method makes it possible to systematically couple atomistic models to arbitrarily coarse continuum domains modeled as SDPD fluids with varying resolution. We test this technique by showing that it correctly reproduces thermodynamic properties across the entire simulation domain for a simple Lennard-Jones fluid. Furthermore, we demonstrate that this approach is also suitable for non-equilibrium problems by applying it to simulations of the start up of shear flow. The robustness of the method is illustrated with two different flow scenarios in which shear forces act in directions parallel and perpendicular to the interface separating the continuum and atomistic domains. In both cases, we obtain the correct transient velocity profile. We also perform a triple-scale shear flow simulation where we include two SDPD regions with different resolutions in addition to a MD domain, illustrating the feasibility of a three-scale coupling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Noether’s theorem for dissipative quantum dynamical semi-groups

Noether’s theorem on constants of the motion of dynamical systems has recently been extended to classical dissipative systems (Markovian semi-groups) by Baez and Fong [J. Math. Phys. 54, 013301 (2013)]. We show how to extend these results to the fully quantum setting of quantum Markov dynamics. For finite-dimensional Hilbert spaces, we construct a mapping from observables to completely positive maps that leads to the natural analogue of their criterion of commutativity with the infinitesimal generator of the Markov dynamics. Using standard results on the relaxation of states to equilibrium under quantum dynamical semi-groups, we are able to characterise the constants of the motion under quantum Markov evolutions in the infinite-dimensional setting under the usual assumption of existence of a stationary strictly positive density matrix. In particular, the Noether constants are identified with the fixed point of the Heisenberg picture semi-group.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Exact solutions of the incompressible dissipative Hall magnetohydrodynamics

By using analytical method, the exact solutions of the incompressible dissipative Hall magnetohydrodynamics (MHD) equations are derived. It is found that a phase difference may occur between the velocity and magnetic field fluctuations when the kinetic and magnetic Reynolds numbers are both very large. Since velocity and magnetic field fluctuations are both circular polarized, the phase difference makes them no longer parallel or anti-parallel like that in the incompressible ideal Hall MHD.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Solution of the inverse Langevin problem for open dissipative systems with anisotropic interparticle interaction

Solution of the inverse Langevin problem is presented for open dissipative systems with anisotropic interparticle interaction. Possibility of applying this solution for experimental determining the anisotropic interaction forces between dust particles in complex plasmas with ion flow is considered. For this purpose, we have tested the method on the results of numerical simulation of chain structures of particles with quasidipole-dipole interaction, similar to the one occurring due to effects of ion focusing in gas discharges. Influence of charge spatial inhomogeneity and fluctuations on the results of recovery is also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Energy dissipation channels affecting photoluminescence from resonantly excited Er{sup 3+} ions doped in epitaxial ZnO host films

We identified prerequisite conditions to obtain intense photoluminescence at 1.54 μm from Er{sup 3+} ions doped in ZnO host crystals. The epitaxial ZnO:Er films were grown on sapphire C-plane substrates by sputtering, and Er{sup 3+} ions were resonantly excited at a wavelength of 532 nm between energy levels of {sup 4}I{sub 15/2} and {sup 2}H{sub 11/2}. There is a threshold deposition temperature between 500 and 550 °C, above which epitaxial ZnO films become free of miss-oriented domains. In this case, Er{sup 3+} ions are outside ZnO crystallites, having the same c-axis lattice parameters as those of undoped ZnO crystals. The improved crystallinity was correlated with enhanced emissions peaking at 1538 nm. Further elevating the deposition temperature up to 650 °C generated cracks in ZnO crystals to relax the lattice mismatch strains, and the emission intensities from cracked regions were three times as large as those from smooth regions. These results can be consistently explained if we assume that emission-active Er{sup 3+} ions are those existing at grain boundaries and bonded to single-crystalline ZnO crystallites. In contrast, ZnO:Er films deposited on a ZnO buffer layer exhibited very weak emissions because of their degraded crystallinity when most Er{sup 3+} ions were accommodated into ZnO crystals. Optimizing the degree of oxidization of ZnO crystals is another important factor because reduced films suffer from non-radiative decay of excited states. The optimum Er content to obtain intense emissions was between 2 and 4 at. %. When 4 at. % was exceeded, the emission intensity was severely attenuated because of concentration quenching as well as the degradation in crystallinity. Precipitation of Er{sub 2}O{sub 3} crystals was clearly observed at 22 at. % for films deposited above 650 °C. Minimizing the number of defects and impurities in ZnO crystals prevents energy dissipation, thus exclusively utilizing the excitation energy to emissions from Er{sup 3+} ions.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Dissipative time-dependent quantum transport theory: Quantum interference and phonon induced decoherence dynamics

A time-dependent inelastic electron transport theory for strong electron-phonon interaction is established via the equations of motion method combined with the small polaron transformation. In this work, the dissipation via electron-phonon coupling is taken into account in the strong coupling regime, which validates the small polaron transformation. The corresponding equations of motion are developed, which are used to study the quantum interference effect and phonon-induced decoherence dynamics in molecular junctions. Numerical studies show clearly quantum interference effect of the transport electrons through two quasi-degenerate states with different couplings to the leads. We also found that the quantum interference can be suppressed by the electron-phonon interaction where the phase coherence is destroyed by phonon scattering. This indicates the importance of electron-phonon interaction in systems with prominent quantum interference effect.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids—The renormalized ALDA and electron gas kernels

We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functional theory. We perform a quantitative comparison of a set of model exchange-correlation kernels originally derived for the homogeneous electron gas (HEG), including the recently introduced renormalized adiabatic local-density approximation (rALDA) and also kernels which (a) satisfy known exact limits of the HEG, (b) carry a frequency dependence, or (c) display a 1/k{sup 2} divergence for small wavevectors. After generalizing the kernels to inhomogeneous systems through a reciprocal-space averaging procedure, we calculate the lattice constants and bulk moduli of a test set of 10 solids consisting of tetrahedrally bonded semiconductors (C, Si, SiC), ionic compounds (MgO, LiCl, LiF), and metals (Al, Na, Cu, Pd). We also consider the atomization energy of the H{sub 2} molecule. We compare the results calculated with different kernels to those obtained from the random-phase approximation (RPA) and to experimental measurements. We demonstrate that the model kernels correct the RPA’s tendency to overestimate the magnitude of the correlation energy whilst maintaining a high-accuracy description of structural properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Self-consistent Kohn-Sham method based on the adiabatic-connection fluctuation-dissipation theorem and the exact-exchange kernel

A self-consistent Kohn-Sham method based on the adiabatic-connection fluctuation-dissipation (ACFD) theorem, employing the frequency-dependent exact exchange kernel f{sub x} is presented. The resulting SC-exact-exchange-only (EXX)-ACFD method leads to even more accurate correlation potentials than those obtained within the direct random phase approximation (dRPA). In contrast to dRPA methods, not only the Coulomb kernel but also the exact exchange kernel f{sub x} is taken into account in the EXX-ACFD correlation which results in a method that, unlike dRPA methods, is free of self-correlations, i.e., a method that treats exactly all one-electron systems, like, e.g., the hydrogen atom. The self-consistent evaluation of EXX-ACFD total energies improves the accuracy compared to EXX-ACFD total energies evaluated non-self-consistently with EXX or dRPA orbitals and eigenvalues. Reaction energies of a set of small molecules, for which highly accurate experimental reference data are available, are calculated and compared to quantum chemistry methods like Møller-Plesset perturbation theory of second order (MP2) or coupled cluster methods [CCSD, coupled cluster singles, doubles, and perturbative triples (CCSD(T))]. Moreover, we compare our methods to other ACFD variants like dRPA combined with perturbative corrections such as the second order screened exchange corrections or a renormalized singles correction. Similarly, the performance of our EXX-ACFD methods is investigated for the non-covalently bonded dimers of the S22 reference set and for potential energy curves of noble gas, water, and benzene dimers. The computational effort of the SC-EXX-ACFD method exhibits the same scaling of N{sup 5} with respect to the system size N as the non-self-consistent evaluation of only the EXX-ACFD correlation energy; however, the prefactor increases significantly. Reaction energies from the SC-EXX-ACFD method deviate quite little from EXX-ACFD energies obtained non-self-consistently with dRPA orbitals and eigenvalues, and the deviation reduces even further if the Coulomb kernel is scaled by a factor of 0.75 in the dRPA to reduce self-correlations in the dRPA correlation potential. For larger systems, such a non-self-consistent EXX-ACFD method is a competitive alternative to high-level wave-function-based methods, yielding higher accuracy than MP2 and CCSD methods while exhibiting a better scaling of the computational effort than CCSD or CCSD(T) methods. Moreover, EXX-ACFD methods were shown to be applicable in situation characterized by static correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗