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At least 253 records · Page 14

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DOE OSTI2021

Unitarity of quantum tunneling decay for an analytical exact non-Hermitian resonant-state approach

Highlights: • Foundations of quantum mechanics • Quantum decay • Non-Hermitian Hamiltonian • Unitarity • Resonant state By using an analytical exact non-Hermitian formalism for quantum tunneling decay that involves the expansion of the decaying wave function as a linear combination of resonant states and transient functions associated with the complex poles of the outgoing Green’s function to the problem, it is shown that the integrated decaying probability density in the whole space satisfies unitarity at each value of time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence

Multicolor carbon dots (CDs) have been developed recently and demonstrate great potential in bio-imaging, sensing, and LEDs. However, the fluorescence mechanism of their tunable colors is still under debate, and efficient separation methods are still challenging. Herein, we synthesized multicolor polymeric CDs through solvothermal treatment of citric acid and urea in formamide. Automated reversed-phase column separation was used to achieve fractions with distinct colors, including blue, cyan, green, yellow, orange and red. This work explores the physicochemical properties and fluorescence origins of the red, green, and blue fractions in depth with combined experimental and computational methods. Three dominant fluorescence mechanism hypotheses were evaluated by comparing time-dependent density functional theory and molecular dynamics calculation results to measured characteristics. We find that blue fluorescence likely comes from embedded small molecules trapped in carbonaceous cages, while pyrene analogs are the most likely origin for emission at other wavelengths, especially in the red. Also important, upon interaction with live cells, different CD color fractions are trafficked to different sub-cellular locations. Super-resolution imaging shows that the blue CDs were found in a variety of organelles, such as mitochondria and lysosomes, while the red CDs were primarily localized in lysosomes. These findings significantly advance our understanding of the photoluminescence mechanism of multicolor CDs and help to guide future design and applications of these promising nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Maxwell–Stefan diffusion and dynamical correlation in molten LiF-KF: A molecular dynamics study

In this work our main objective is to compute Dynamical correlations, Onsager coefficients and Maxwell-Stefan (MS) diffusivities for molten salt LiF-KF mixture at various thermodynamic states through Green–Kubo formalism for the first time. The equilibrium molecular dynamics (MD) simulations were performed using BHM potential for LiF–KF mixture. The velocity autocorrelations functions involving Li ions reflect the endurance of cage dynamics or backscattering with temperature. The magnitude of Onsager coefficients for all pairs increases with increase in temperature. Interestingly most of the Onsager coefficients has almost maximum magnitude at the eutectic composition indicating the most dynamic character of the eutectic mixture. MS diffusivity hence diffusion for all ion pairs increases in the system with increasing temperature. Smooth variation of the diffusivity values denies any network formation in the mixture. Also, the striking feature is the noticeable concentration dependence of MS diffusivity between cation-cation pair, Đ{sub Li-K} which remains negative for most of the concentration range but changes sign to become positive for higher LiF concentration. The negative MS diffusivity is acceptable as it satisfies the non-negative entropy constraint governed by 2{sup nd} law of thermodynamics. This high diffusivity also vouches the candidature of molten salt as a coolant.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy–cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Building and Running TDAAPS Models: WRF Postdictions

This document serves to guide a researcher through the process of running the Weather Research and Forecasting (WRF) model and incorporating observations into coarse resolution reanalysis products to model atmospheric conditions at high (50 m) resolution. This documentation is specific to WRF and the WRF Preprocessing System (WPS) version 3.8.1 and the Objective Analysis (OBSGRID) code released on April 8, 2016. Output from WRF serves as an input into the Time-Domain Atmospheric Acoustic Propagation Suite (TDAAPS) which performs staggered-grid finite difference modeling of the acoustic velocity pressure system to produce Green's functions through these atmospheric models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Building and Running TDAAPS Models: WRF Predictions

This document serves to guide a researcher through the process of predicting atmospheric conditions in a region of interest utilizing the Weather Research and Forecasting (WRF) model. This documentation is specific to WRF and WRF Preprocessing System (WPS) version 3.8.1. WRF is an atmospheric prediction system designed for meteorological research and numerical atmospheric prediction. In WRF, simulations may be generated utilizing real data or idealized atmospheric conditions. Output from WRF serves as input into the Time-Domain Atmospheric Acoustic Propagation Suite (TDAAPS) which performs staggered-grid finite difference modeling of the acoustic velocity pressure system to produce Green's functions through these atmospheric models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Using Green's Functions to Compute 3 Dimensional Neutron Flux Maps - 16016

The knowledge of the radionuclide content of radioactive waste is of utmost importance for safety and waste management reasons. Numerical simulations are used by EDF-DP2D to anticipate dismantling and radioactive waste management. The main numerical activation schemes include the computing of a 3 dimensional neutron flux map, obtained on the basis of a neutron propagation calculation. The codes used solve the transport equation called the Boltzmann equation without simplification. The Monte Carlo method is used to solve the Boltzmann equation. Random series of numbers are used to simulate the lives of millions of neutrons. The codes follow each neutron individually, from its birth to its disappearance by leakage, absorption, or fission, and then the neutron flux map is calculated at the nominal power rating conditions. The main drawback of the Monte Carlo codes is the large computing time needed to converge within acceptable statistical criteria. This extended time period is incompatible with the multiple fuel managements used by EDF to operate its NPPs because it is necessary to make a Monte Carlo calculation for each fuel loading pattern. The solution developed by EDF-DP2D is to use the importance factors of Green's Functions to simplify the computing of the 3 dimensional neutron flux maps. Physicists talk about Green's Functions where mathematicians talk about elementary solutions of linear equations with constant coefficients. With an activation scheme based on the Green's Functions approach the 3D neutron flux is obtained on the basis of the convolution of the normalized source contributions (i.e. normalized response matrices) with the neutrons emitted by the fuel assemblies. The response matrices to unitary sources are computed with the Monte Carlo code MCNP for different tallies of interest and the neutron sources emitted by the fuel are computed with a core code for different fuel loading patterns. The principal interest of this approach is the calculation of the response matrices to unitary sources that can be used for all power distributions, thus limiting the Monte Carlo computing time. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2018

The use of atmospheric prediction models to invert infrasound for linear-equivalent time domain moment tensors: Source Physics Experiment, Phase 1

We invert far field infrasound data for the equivalent seismo-acoustic time domain moment tensor to assess the effects of variable atmospheric models as well as to quantify the relative contributions of two presumed source phenomena. The infrasound data was produced by a series of underground chemical explosions that were conducted during the Source Physics Experiment, (SPE) which was originally designed to study explosion-generated seismo-acoustic signal phenomena. The goal of the work presented herein is two-fold: the first goal is to investigate the sensitivity of the estimated time domain moment tensors to variability of the estimated atmospheric model. The second goal is to determine the relative contribution of two possible source mechanisms to the observed infrasonic wave field. Rather than using actual atmospheric observations to estimate the necessary atmospheric Green's functions, we build a series of atmospheric models that rely on publicly available, regional atmospheric observations and the assumption that the acoustic energy results from a linear combination of an underground isotropic explosion and surface spall. The atmospheric observations are summarized and interpolated onto a 3D grid to produce a model of sound speed at the time of the experiment. For each of four SPE acoustic datasets that we invert, we produced a suite of three atmospheric models, based on ten years of regional meteorological observations: an average model, which averages the atmospheric conditions for ten years prior to each SPE event, as well as two extrema models. We find that the inversion yields relatively repeatable results for the estimated spall source. Conversely, the estimated isotropic explosion source is highly variable. This suggests that the majority of the observed acoustic energy is produced by the spall source and/or our modeling of the elastic energy propagation, and it's subsequent conversion to acoustic energy via linear elastic-to-acoustic coupling at the free surface, is too simplistic.

58 GEOSCIENCES↗

DOE OSTI2018

Sensitivity of Surface Temperature to Oceanic Forcing via q -Flux Green’s Function Experiments. Part I: Linear Response Function

This paper explores the use of the linear response function (LRF) to relate the mean sea surface temperature (SST) response to prescribed ocean heat convergence ( q flux) forcings. Two methods for constructing the LRF based on the fluctuation–dissipation theorem (FDT) and Green’s function (GRF) are examined. A 900-yr preindustrial simulation by the Community Earth System Model coupled with a slab ocean model (CESM–SOM) is used to estimate the LRF using FDT. For GRF, 106 pairs of CESM–SOM simulations with warm and cold q-flux patches are performed. FDT is found to have some skill in estimating the SST response to a q-flux forcing when the local SST response is strong, but it fails in inverse estimation of the q-flux forcing for a given SST pattern. In contrast, GRF is shown to be reasonably accurate in estimating both SST response and q-flux forcing. Possible degradation in FDT may be attributed to insufficient data sampling, significant departure of the SST distribution from Gaussianity, and the nonnormality of the constructed operator. The GRF-based LRF is then used to (i) generate a global surface temperature sensitivity map that shows the q-flux forcing in higher latitudes to be 3–4 times more effective than low latitudes in producing global surface warming, and (ii) identify the most excitable SST mode (neutral vector) that shows marked resemblance to the interdecadal Pacific oscillation (IPO). The latter discovery suggests that the IPO-like fluctuation exists in the absence of the coupling to the ocean dynamics. Coupling to the ocean dynamics in CESM, on the other hand, only enhances the spectral power of the IPO at interannual time scales.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Nonequilibrium sum rules for the Holstein model

We derive frequency moment sum rules for the retarded electronic Green's function and self-energy of the Holstein model for both equilibrium and nonequilibrium cases. We also derive sum rules for the phonon propagator in equilibrium and nonequilibrium. These sum rules allow one to benchmark nonequilibrium calculations and help with interpreting the behavior of electrons driven out of equilibrium by an applied electric field. We exactly evaluate the sum rules when the system is in the atomic limit. We also discuss the application of these sum rules to pump/probe experiments like time-resolved angle-resolved photoemission spectroscopy.

Self-energy↗

DOE OSTI2013

Isotropic model of fractional transport in two-dimensional bounded domains

A two-dimensional fractional Laplacian operator is derived and used to model nonlocal, nondiffusive transport. This integro-differential operator appears in the long-wavelength, fluid description of quantities undergoing non-Brownian random walks without characteristic length scale. To study bounded domains, a mask function is introduced that modifies the kernel in the fractional Laplacian and removes singularities at the boundary. Green's function solutions to the fractional diffusion equation are presented for the unbounded domain and compared to the one-dimensional Cartesian approximations. A time-implicit numerical integration scheme is presented to study fractional diffusion in a circular disk with azimuthal symmetry. Numerical studies of steady-state reveal temperature profiles in which the heat flux and temperature gradient are in the same direction, i.e., uphill transport. The response to off-axis heating, scaling of confinement time with system size, and propagation of cold pulses are investigated.

ADVECTION-DISPERSION EQUATIONS↗

DOE OSTI2015

Passive seismic investigation of Harrat Rahat

Ambient noise correlation was applied to 18 months of continuous seismic data from 14 stations. The procedure of Bensen et al [2007] was followed with some changes to optimize signal-to-noise of the results. The 18 months of correlations (representing about 1 week of CPU time on a 12 core machine) were stacked and manually inspected to yield about 40 cross-correlations. These cross-correlations represent the Green’s function between the station pairs and will be analyzed in part two of this project to yield velocity structure.

15 GEOTHERMAL ENERGY↗

NASA NTRS1980

The control and estimation of large space structures

A shape control or estimation problem for a large space structure can be modeled by a partial differential equation which represents changes in shape with respect to space and time, together with spatially discrete forcing functions or observations which represent the placement of actuators or sensors at discrete points along the structure. The use of Green's functions to convert boundary value problems into integral equations provides a convenient treatment of this mixture of continuous and discrete mathematics. Control and estimation algorithms are developed for the one-dimensional static beam to illustrate this technique.

Weeks, C.↗

NASA NTRS2013

Band-limited Green's Functions for Quantitative Evaluation of Acoustic Emission Using the Finite Element Method

A method of numerically estimating dynamic Green's functions using the finite element method is proposed. These Green's functions are accurate in a limited frequency range dependent on the mesh size used to generate them. This range can often match or exceed the frequency sensitivity of the traditional acoustic emission sensors. An algorithm is also developed to characterize an acoustic emission source by obtaining information about its strength and temporal dependence. This information can then be used to reproduce the source in a finite element model for further analysis. Numerical examples are presented that demonstrate the ability of the band-limited Green's functions approach to determine the moment tensor coefficients of several reference signals to within seven percent, as well as accurately reproduce the source-time function.

Leser, William P.↗

NASA NTRS1987

An Euler code calculation of blade-vortex interaction noise

An Euler code has been developed for calculation of noise radiation due to the interaction of a distributed vortex with a Joukowski airfoil. THe time-dependent incompressible flow field is first determined and then integrated to yield the resulting sound production through use of the elegant low-frequency Green's function approach. This code has several interesting numerical features involved in the vortex motion and in continuous satisfaction of the Kutta condition. In addition, it removes the limitations on Reynolds number and is much more efficient than an earlier Navier-Stokes code. Results indicate that the noise production is due to the deceleration and subsequent acceleration of the vortex as it approaches and passes the airfoil. Predicted acoustic levels and frequencies agree with measured data although a precise comparison would require the strength, size, and position of the incoming vortex to be known.

Hardin, J. C.↗

DOE OSTI2026

Quantum simulation of QED in Coulomb gauge

A recent work considered quantum simulation of Quantum Electrodynamics on a lattice in the Coulomb gauge with gauge degrees of freedom represented in the occupation basis in momentum space. In this work, we consider the more efficient representation of the gauge degrees of freedom in field basis in position space and develop a quantum algorithm for real-time simulation. We show that the continuum Coulomb gauge Hamiltonian is equivalent to the temporal gauge Hamiltonian when acting on physical states consisting of fermion and transverse gauge fields. The Coulomb gauge Hamiltonian is discretized by using the Green’s function of the discrete Laplacian operator under the Dirichlet boundary conditions. Both the continuum Coulomb gauge Hamiltonian and the discretized one proposed here guarantee that the unphysical longitudinal gauge fields are decoupled and commute with the corresponding Hamiltonian. Thus there is no need to impose any constraint. The local gauge field basis and the canonically conjugate variable basis are swapped efficiently using the quantum Fourier transform. We prove that the qubit cost to represent physical states and the gate count for real-time simulation scale polynomially with the lattice size, energy, time, accuracy, and Hamiltonian parameters in lattice units. The gate cost here for implementing the time evolution of the gauge field is reduced at least by a factor on the order of 10 8 for modest lattice size and accuracy level compared with the previous work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Viscosity in water from first-principles and deep-neural-network simulations

Abstract We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics (AIMD), based on density-functional theory (DFT). In order to cope with the long simulation times necessary to achieve an acceptable statistical accuracy, our ab initio approach is enhanced with deep-neural-network potentials (NNP). This approach is first validated against AIMD results, obtained by using the Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional and paying careful attention to crucial, yet often overlooked, aspects of the statistical data analysis. Then, we train a second NNP to a dataset generated from the Strongly Constrained and Appropriately Normed (SCAN) functional. Once the error resulting from the imperfect prediction of the melting line is offset by referring the simulated temperature to the theoretical melting one, our SCAN predictions of the shear viscosity of water are in very good agreement with experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Development of the self-consistent approximation and its application to the problem of magnetoelastic resonance in an inhomogeneous medium

Our previously proposed approximation involving both the first and second terms of the expansion of the vertex function is generalized to the system of two interacting wavefields of different physical nature. A system of self-consistent equations for the matrix Green’s function and matrix vertex function is derived. On the basis of this matrix generalization of the new self-consistent approximation, a theory of magnetoelastic resonance is developed for a ferromagnetic model, where the magnetoelastic coupling parameter ε(x) is inhomogeneous. Equations for magnetoelastic resonance are analyzed for one-dimensional inhomogeneities of the coupling parameter. The diagonal and off-diagonal elements of the matrix Green’s function of the system of coupled spin and elastic waves are calculated with the change in the ratio between the average value ε and rms fluctuation Δε of the coupling parameter between waves from the homogeneous case (ε ≠ 0, Δε = 0) to the extremely randomized case (ε = 0, Δε ≠ 0) at various correlation wavenumbers of inhomogeneities k{sub c}. For the limiting case of infinite correlation radius (k{sub c} = 0), in addition to approximate expressions, exact analytical expressions corresponding to the summation of all diagrams of elements of the matrix Green’s function are obtained. The results calculated for an arbitrary k{sub c} value in the new self-consistent approximation are compared to the results obtained in the standard self-consistent approximation, where only the first term of the expansion of the vertex function is taken into account. It is shown that the new approximation corrects disadvantages of the Green’s functions calculated in the standard approximation such as the dome shape of resonances and bends on the sides of resonance peaks. The appearance of a fine structure of the spectrum in the form of a narrow resonance on the Green’s function of spin waves and a narrow antiresonance on the Green’s function of elastic waves, which was previously predicted in the standard self-consistent approximation, is confirmed. With an increase in the parameter k{sub c}, the Green’s functions calculated in the standard and new approximations approach each other and almost coincide with each other at k{sub c}/k ≥ 0.5. At the same time, the results of this work indicate that the new self-consistent approximation has a certain advantage for studying the problems of stochastic radiophysics in media with long-wavelength inhomogeneities (small k{sub c} values), because it describes both the shape and width of peaks much better than the standard approximation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗