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At least 253 records · Page 14

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DOE OSTI2012

The Gaussian entropy of fermionic systems

We consider the entropy and decoherence in fermionic quantum systems. By making a Gaussian Ansatz for the density operator of a collection of fermions we study statistical 2-point correlators and express the entropy of a system fermion in terms of these correlators. In a simple case when a set of N thermalised environmental fermionic oscillators interacts bi-linearly with the system fermion we can study its time dependent entropy, which also represents a quantitative measure for decoherence and classicalization. We then consider a relativistic fermionic quantum field theory and take a mass mixing term as a simple model for the Yukawa interaction. It turns out that even in this Gaussian approximation, the fermionic system decoheres quite effectively, such that in a large coupling and high temperature regime the system field approaches the temperature of the environmental fields. - Highlights: Black-Right-Pointing-Pointer We construct the Gaussian density operator for relativistic fermionic systems. Black-Right-Pointing-Pointer The Gaussian entropy of relativistic fermionic systems is described in terms of 2-point correlators. Black-Right-Pointing-Pointer We explicitly show the growth of entropy for fermionic fields mixing with a thermal fermionic environment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends

Coupled-cluster methods provide highly accurate models of molecular structure through explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix–matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts to extend the Libtensor framework to work in the distributed memory environment in a scalable and energy-efficient manner. We achieve up to 240× speedup compared with the optimized shared memory implementation of Libtensor. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures (Cray XC30 and XC40, and IBM Blue Gene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance, tasking and bulk synchronous models. Nevertheless, we preserve a unified interface to both programming models to maintain the productivity of computational quantum chemists.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Modelling of noble anaesthetic gases and high hydrostatic pressure effects in lipid bilayers

Our objective was to study molecular processes that might be responsible for inert gas narcosis and high-pressure nervous syndrome. The classical molecular dynamics trajectories (200 ns-long) of dioleoylphosphatidylcholine (DOPC) bilayers simulated by the Berger force field were evaluated for water and the atomic distribution of noble gases around DOPC molecules at a pressure range of 1 - 1000 bar and temperature of 310 Kelvin. Xenon and argon have been tested as model gases for general anesthetics, and neon has been investigated for distortions that are potentially responsible for neurological tremor at hyperbaric conditions. The analysis of stacked radial pair distribution functions of DOPC headgroup atoms revealed the explicit solvation potential of gas molecules, which correlates with their dimensions. The orientational dynamics of water molecules at the biomolecular interface should be considered as an influential factor; while excessive solvation effects appearing in the lumen of membrane-embedded ion channels could be a possible cause of inert gas narcosis. All the noble gases tested exhibit similar patterns of the order parameter for both DOPC acyl chains, which is opposite to the patterns found for the order parameter curve at high hydrostatic pressures in intact bilayers. This finding supports the ‘critical volume’ hypothesis of anesthesia pressure reversal. The irregular lipid headgroup-water boundary observed in DOPC bilayers saturated with neon in the pressure range of 1 - 100 bar could be associated with the possible manifestation of neurological tremor at the atomic scale. The non-immobilizer neon also demonstrated the highest momentum impact on the normal component of the DOPC diffusion coefficient representing monolayers undulations rate, which indicates enhanced diffusivity, rather than atom size, as the key factor.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2013

Entangled polymer chain melts: orientation and deformation dependent tube confinement and interchain entanglement elasticity

The phenomenological reptation-tube model is based on a single chain perspective and was originallyproposed to explain the remarkable viscoelastic properties of dense entangled polymer liquids.However, simulations over the last two decades have revealed a fundamental tension in the model: itassumes that bonded, single-chain backbone stresses are the sole polymer contribution to the slowlyrelaxing component of stress storage and elasticity, but mounting evidence suggests that at the locallevel of forces it is interchain contributions that dominate, as in simple liquids. Here we showthat based on a chain model constructed at the level of self-consistently determined primitive paths,an explicit force-level treatment of the correlated intermolecular contributions to stress that arisefrom chain uncrossability can essentially quantitatively predict the entanglement plateau modulusassociated with the soft rubbery response of polymer liquids. Analogies to transient localization andelasticity in glass-forming liquids are identified. Predictions for the effect of macroscopic deformationand anisotropic orientational order on the tube diameter are also made. Based on the interchainstress perspective the theory reproduces some aspects of the rheological response to shear and extensionaldeformations associated with the single chain tube model.

Sussman, Daniel↗

DOE OSTI2015

On how differently the quasi-harmonic approximation works for two isostructural crystals: Thermal properties of periclase and lime

Harmonic and quasi-harmonic thermal properties of two isostructural simple oxides (periclase, MgO, and lime, CaO) are computed with ab initio periodic simulations based on the density-functional-theory (DFT). The more polarizable character of calcium with respect to magnesium cations is found to dramatically affect the validity domain of the quasi-harmonic approximation that, for thermal structural properties (such as temperature dependence of volume, V(T), bulk modulus, K(T), and thermal expansion coefficient, α(T)), reduces from [0 K-1000 K] for MgO to just [0 K-100 K] for CaO. On the contrary, thermodynamic properties (such as entropy, S(T), and constant-volume specific heat, C{sub V}(T)) are described reliably at least up to 2000 K and quasi-harmonic constant-pressure specific heat, C{sub P}(T), up to about 1000 K in both cases. The effect of the adopted approximation to the exchange-correlation functional of the DFT is here explicitly investigated by considering five different expressions of three different classes (local-density approximation, generalized-gradient approximation, and hybrids). Computed harmonic thermodynamic properties are found to be almost independent of the adopted functional, whereas quasi-harmonic structural properties are more affected by the choice of the functional, with differences that increase as the system becomes softer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2011

Generalization of internal density-functional theory and Kohn-Sham scheme to multicomponent self-bound systems, and link with traditional density-functional theory

We generalize the recently developed ''internal'' density-functional theory (DFT) and Kohn-Sham scheme to multicomponent systems. We obtain a general formalism, applicable for the description of multicomponent self-bound systems (such as molecular systems where the nuclei are treated explicitly, atomic nuclei and mixtures of {sup 3}He and {sup 4}He droplets), where the fundamental translational symmetry has been treated correctly. The main difference with traditional DFT is the explicit inclusion of center-of-mass correlations in the functional. A large part of the paper is dedicated to the application to molecular systems, which permits us to clarify the approximations that underly traditional DFT.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2016

Cross-scale Efficient Tensor Contractions for Coupled Cluster Computations Through Multiple Programming Model Backends

Coupled-cluster methods provide highly accurate models of molecular structure by explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix-matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts to extend the Libtensor framework to work in the distributed memory environment in a scalable and energy efficient manner. We achieve up to 240 speedup compared with the best optimized shared memory implementation. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures, (Cray XC30&XC40, BlueGene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance. Nevertheless, we preserve a uni ed interface to both programming models to maintain the productivity of computational quantum chemists.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2016

The kinetic Sunyaev-Zel'dovich effect from reionization: simulated full-sky maps at arcminute resolution

The kinetic Sunyaev–Zel’dovich (kSZ) effect results from Thomson scattering by coherent flows in the reionized intergalactic medium. We present new results based on ray-tracing an 8 Gpc/h realization of reionization with resolution elements 2 Mpc/h (subtending ∼1′ at z = 6) on a side to create a full-sky kSZ map. The realization includes, self-consistently, the effects of reionization on scales corresponding to multipoles 10≲ℓ≲5000. We separate the kSZ map into Doppler (v), Ostriker–Vishniac (δv), patchy (xv), and third-order (xδv) components, and compute explicitly all the auto- and cross-correlations (e.g., 〈vv〉, 〈δvxv〉, etc.) that contribute to the total power. We find a complex and nonmonotonic dependence on the duration of reionization at ℓ∼300 and evidence for a non-negligible (10%–30%) contribution from connected four-point correlations, 〈xvxv〉{sub c}, usually neglected in analytical models. We also investigate the cross-correlation of linear matter and large-scale kSZ temperature fluctuations, focusing on (1) cross-power spectra with biased tracers of the matter density and (2) cold spots from infall onto large, rare H ii regions centered on peaks in the matter distribution at redshifts z>10 that are a generic non-Gaussian feature of patchy reionization. Finally, we show that the reionization history can be reconstructed at 5σ–10σ significance by correlating full-sky 21 cm maps stacked in bins with Δν = 10 MHz with existing cosmic microwave background (CMB) temperature maps at ℓ<500, raising the prospects for probing reionization by correlating CMB and LSS measurements. The resulting kSZ maps have been made publicly available at www.cita.utoronto.ca/∼malvarez/research/ksz-data/.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1999

Towards a Rational Model for the Triple Velocity Correlations of Turbulence

This paper presents a rational approach to modelling the triple velocity correlations that appear in the transport equations for the Reynolds stresses. All existing models of these correlations have largely been formulated on phenomenological grounds and are defective in one important aspect: they all neglect to allow for the dependence of these correlations on the local gradients of mean velocity. The mathematical necessity for this dependence will be demonstrated in the paper. The present contribution lies in the novel use of Group Representation Theory to determine the most general tensorial form of these correlations in terms of all the second- and third-order tensor quantities that appear in the exact equations that govern their evolution. The requisite representation did not exist in the literature and therefore had to be developed specifically for this purpose by Professor G. F. Smith. The outcome of this work is a mathematical framework for the construction of algebraic, explicit, and rational models for the triple velocity correlations that are theoretically consistent and include all the correct dependencies. Previous models are reviewed, and all are shown to be an incomplete subset of this new representation, even to lowest order.

Younis, B. A.↗

NASA NTRS2002

Occupant Responses in a Full-Scale Crash Test of the Sikorsky ACAP Helicopter

A full-scale crash test of the Sikorsky Advanced Composite Airframe Program (ACAP) helicopter was performed in 1999 to generate experimental data for correlation with a crash simulation developed using an explicit nonlinear, transient dynamic finite element code. The airframe was the residual flight test hardware from the ACAP program. For the test, the aircraft was outfitted with two crew and two troop seats, and four anthropomorphic test dummies. While the results of the impact test and crash simulation have been documented fairly extensively in the literature, the focus of this paper is to present the detailed occupant response data obtained from the crash test and to correlate the results with injury prediction models. These injury models include the Dynamic Response Index (DRI), the Head Injury Criteria (HIC), the spinal load requirement defined in FAR Part 27.562(c), and a comparison of the duration and magnitude of the occupant vertical acceleration responses with the Eiband whole-body acceleration tolerance curve.

Jackson, Karen E.↗

NASA NTRS2002

Occupant Responses in a Full-Scale Crash Test of the Sikorsky ACAP Helicopter

Jackson, Karen E.↗

DOE OSTI2014

Why does the effective field theory of inflation work?

The effective field theory (EFT) of inflation has become the preferred method for computing cosmological correlation functions of the curvature fluctuation, ζ. It makes explicit use of the soft breaking of time diffeomorphisms by the inflationary background to organize the operators expansion in the action of the Goldstone mode π associated with this breaking. Despite its ascendancy, there is another method for calculating ζ correlators, involving the direct calculation of the so-called Horndeski action order by order in powers of ζ and its derivatives. The question we address in this work is whether or not the ζ correlators calculated in these seemingly different ways are in fact the same. The answer is that the actions to cubic order in either set of variables do indeed give rise to the same ζ bispectra, but that to make this equivalence manifest requires a careful understanding of the non-linear transformations relating π to ζ and how boundary terms in the actions are affected by imposing this relation. As a by product of our study we find that the calculations in the π language can be simplified considerably in a way that allows us to use only the linear part of the π−ζ relation simply by changing the coefficients of some of the operators in the EFT. We also note that a proper accounting of the boundary terms will be of the greatest importance when computing the bispectrum for more general initial states than the Bunch-Davies one.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2011

Magnetic field correlations in random flow with strong steady shear

We analyze the magnetic kinematic dynamo in a conducting fluid where a stationary shear flow is accompanied by relatively weak random velocity fluctuations. The diffusionless and diffusion regimes are described. The growth rates of the magnetic field moments are related to the statistical characteristics of the flow describing divergence of the Lagrangian trajectories. The magnetic field correlation functions are examined, and their growth rates and scaling behavior are established. General assertions are illustrated by the explicit solution of a model where the velocity field is short-correlated in time.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2012

Unitarity Bounds and RG Flows in Time Dependent Quantum Field Theory

We generalize unitarity bounds on operator dimensions in conformal field theory to field theories with spacetime dependent couplings. Below the energy scale of spacetime variation of the couplings, their evolution can strongly affect the physics, effectively shifting the infrared operator scaling and unitarity bounds determined from correlation functions in the theory. We analyze this explicitly for large-N double-trace flows, and connect these to UV complete field theories. One motivating class of examples comes from our previous work on FRW holography, where this effect explains the range of flavors allowed in the dual, time dependent, field theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

A spherical harmonic transform approach to the indexing of electron back-scattered diffraction patterns

A new approach is proposed for the indexing of electron back-scattered diffraction (EBSD) patterns. The algorithm employs a spherical master EBSD pattern and computes its cross-correlation with a back-projected experimental pattern using the spherical harmonic transform (SHT). This approach is significantly faster than the recent dictionary indexing algorithm, but shares the latter’s robustness against noise. The underlying theory is presented, followed by example applications, one on a series of Ni EBSD data sets recorded with decreasing signal-to-noise ratio, the other on a large shot-peened Al data set. The dependence of indexing speed and memory usage on the SHT bandwidth is explored. The speed gains of the new algorithm are achieved by executing real-valued Fast Fourier Transforms, explicitly incorporating crystallographic symmetry in the cross-correlation computation, and using efficient loop ordering to improve the caching behavior. The algorithm produces a cross-correlation array in the zyz Euler space; an orientation refinement procedure is proposed based on analytical derivatives of the Wigner d functions. As a result, the new approach can be applied to any diffraction modality for which the scattered intensity can be represented on a spherical surface.

36 MATERIALS SCIENCE↗

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 OSTI2021

On the molecular correlations that result in field-dependent conductivities in electrolyte solutions

Employing recent advances in response theory and nonequilibrium ensemble reweighting, we study the dynamic and static correlations that give rise to an electric field-dependent ionic conductivity in electrolyte solutions. We consider solutions modeled with both implicit and explicit solvents, with different dielectric properties, and at multiple concentrations. Implicit solvent models at low concentrations and small dielectric constants exhibit strongly field-dependent conductivities. We compare these results to Onsager-Wilson theory of the Wien effect, which provides a qualitatively consistent prediction at low concentrations and high static dielectric constants but is inconsistent away from these regimes. The origin of the discrepancy is found to be increased ion correlations under these conditions. Explicit solvent effects act to suppress nonlinear responses, yielding a weakly field-dependent conductivity over the range of physically realizable field strengths. By decomposing the relevant time correlation functions, we find that the insensitivity of the conductivity to the field results from the persistent frictional forces on the ions from the solvent. Our findings illustrate the utility of nonequilibrium response theory in rationalizing nonlinear transport behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Near conformal perturbation theory in SYK type models

We present a systematic procedure to extract the dynamics of the low energy soft mode in SYK type models with a single energy scale J and emergent reparametrization symmetry in the IR. This is given in the framework of the perturbative scheme of arXiv:1608.07567 based on a specific (off-shell) breaking of conformal invariance in the UV, adjusted to yield the exact large-N saddle point. While this breaking term formally vanishes on-shell, it has a non-trivial effect on correlation functions and the effective action. In particular, it leads to the Schwarzian action with a specific coupling to bi-local matter. The method is applied to the evaluation of O(1) corrections to the correlation function of bi-locals. As a byproduct we confirm precise agreement with the explicit, symmetry breaking procedure. We provide a verification in the large q limit (Liouville theory), where the correlators can be calculated exactly at all length scales. In this case, our scheme illuminates how the enhanced O(J) and the subleading O(1) contributions originate from the Schwarzian dynamics of the soft mode and its interaction with h = 2 (bi-local) matter.

1/N expansion↗