SNPP and N20 VIIRS Thermal Emissive Bands Calibration Comparison Using the GEO-LEO Double Difference Method
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Tiejun Chang↗
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Results for “Doubling method”
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Microwave remote sensing: Active and passive. Volume 3 - From theory to applications
Aspects of volume scattering and emission theory are discussed, taking into account a weakly scattering medium, the Born approximation, first-order renormalization, the radiative transfer method, and the matrix-doubling method. Other topics explored are related to scatterometers and probing systems, the passive microwave sensing of the atmosphere, the passive microwave sensing of the ocean, the passive microwave sensing of land, the active microwave sensing of land, and radar remote sensing applications. Attention is given to inversion techniques, atmospheric attenuation and emission, a temperature profile retrieval from ground-based observations, mapping rainfall rates, the apparent temperature of the sea, the emission behavior of bare soil surfaces, the emission behavior of vegetation canopies, the emission behavior of snow, wind-vector radar scatterometry, radar measurements of sea ice, and the back-scattering behavior of cultural vegetation canopies.
Ulaby, F. T.↗
Introduction to the Theory of Atmospheric Radiative Transfer
The fundamental physical and mathematical principles governing the transmission of radiation through the atmosphere are presented, with emphasis on the scattering of visible and near-IR radiation. The classical two-stream, thin-atmosphere, and Eddington approximations, along with some of their offspring, are developed in detail, along with the discrete ordinates method of Chandrasekhar. The adding and doubling methods are discussed from basic principles, and references for further reading are suggested.
Buglia, J. J.↗
Radiative transfer of visible radiation in turbid atmosphere
Methods are presented for solving radiative transfer problems; they include the doubling method and the closely related matrix method, iterative method, Chandrasekhar's method of discrete ordinates, and Monte Carlo method. To consider radiation transport through turbid atmosphere, an atmospheric model was developed characterizing aerosols by parameters. Intensity and polarization of radiation in turbid atmospheres is discussed, as well as lower atmospheric heating due to solar radiation absorption by aerosols.
Yamamoto, G.↗
A Fast Vector Radiative Transfer Model for the Atmosphere-Ocean Coupled System
To infer atmospheric and oceanic constituent properties from polarimetric observations, an efficient and accurate retrieval algorithm is desirable. In-line radiative transfer calculations are indispensable if a large state vector, including both atmospheric profiles and surface properties, is used to improve retrieval accuracy. However, in-line radiative transfer calculations are usually not computationally efficient for remote sensing applications. Therefore, there is a pressing need to develop an accurate and fast vector radiative transfer model (RTM) to fully utilize satellite polarimetric observations. This paper reports on a fast vector RTM, referred to as TAMU-VRTM, in support of polarimetric remote sensing, which is capable of simulating the Stokes vector values observed at the top of the atmosphere and at the surface by fully considering absorption, scattering, and emission in the atmosphere and ocean. Gaseous absorption is parameterized with respect to gas concentration, temperature, and pressure, by using a regression method applicable to an inhomogeneous atmospheric path. An efficient two-component approach combining the small angle approximation and the adding-doubling method is utilized to solve the vector radiative transfer equation (RTE). The thermal emission component of the RTE solution is obtained by an efficient doubling process. The air-sea interface is treated as a wind-ruffled rough surface in the model to mimic a realistic ocean surface. Several oceanic optical property models are introduced to model ocean inherent optical properties. To demonstrate the applicability of the TAMUVRTM, simulations are compared with satellite observations, and results from other vector radiative transfer methods including benchmarks.
radiative transfer in coupled atmosphere-ocean sys↗
Generation of 369.4 nm Radiation by Efficient Doubling of a Diode Laser
The trapped ytterbium ion frequency standard under development at JPL is designed to supply ultra-stable reference signals to be used in spacecraft tests of general relativity and other science experiments. Only diode lasers meet the requirements of low power comsumption and small size for use aboard spacecraft, but diode lasers are not currently available at 369.4 nm wavelength. It is therefore necessary to employ frequency doubling methods to reach this frequency with diode lasers. Here we present the characteristics of the resonant cavity doubling system we have designed and preliminary UV conversion results.
ultra-stable↗
A finite difference method of solving anisotropic scattering problems
A new method of solving radiative transfer problems is described including a comparison of its speed with that of the doubling method, and a discussion of its accuracy and suitability for computations involving variable optical properties. The method uses a discretization in angle to produce a coupled set of first-order differential equations which are integrated between discrete depth points to produce a set of recursion relations for symmetric and anti-symmetric angular sums of the radiation field at alternate depth points. The formulation given here includes depth-dependent anisotropic scattering, absorption, and internal sources, and allows arbitrary combinations of specular and non-Lambertian diffuse reflection at either or both boundaries. Numerical tests of the method show that it can return accurate emergent intensities even for large optical depths. The method is also shown to conserve flux to machine accuracy in conservative atmospheres
Barkstrom, B. R.↗
A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model
In this work, a parallel algorithm is described for the coupled-cluster singles and doubles method augmented with a perturbative correction for triple excitations [CCSD(T)] using the resolution-of-the-identity (RI) approximation for two-electron repulsion integrals (ERIs). The algorithm bypasses the storage of four-center ERIs by adopting an integral-direct strategy. The CCSD amplitude equations are given in a compact quasi-linear form by factorizing them in terms of amplitude-dressed three-center intermediates. A hybrid MPI/OpenMP parallelization scheme is employed, which uses the OpenMP-based shared memory model for intranode parallelization and the MPI-based distributed memory model for internode parallelization. Parallel efficiency has been optimized for all terms in the CCSD amplitude equations. Two different algorithms have been implemented for the rate-limiting terms in the CCSD amplitude equations that entail and -scaling computational costs, where N O and N V denote the number of correlated occupied and virtual orbitals, respectively. One of the algorithms assembles the four-center ERIs requiring N V 4 and N O 2 N V 2 -scaling memory costs in a distributed manner on a number of MPI ranks, while the other algorithm completely bypasses the assembling of quartic memory-scaling ERIs and thus largely reduces the memory demand. It is demonstrated that the former memory-expensive algorithm is faster on a few hundred cores, while the latter memory-economic algorithm shows a better strong scaling in the limit of a few thousand cores. The program is shown to exhibit a near-linear scaling, in particular for the compute-intensive triples correction step, on up to 8000 cores. The performance of the program is demonstrated via calculations involving molecules with 24–51 atoms and up to 1624 atomic basis functions. As the first application, the complete basis set (CBS) limit for the interaction energy of the π-stacked uracil dimer from the S66 data set has been investigated. This work reports the first calculation of the interaction energy at the CCSD(T)/aug-cc-pVQZ level without local orbital approximation. The CBS limit for the CCSD correlation contribution to the interaction energy was found to be -8.01 kcal/mol, which agrees very well with the value -7.99 kcal/mol reported by Schmitz, Hättig, and Tew [ Phys. Chem. Chem. Phys. 2014 , 16 , 22167-22178]. The CBS limit for the total interaction energy was estimated to be -9.64 kcal/mol.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Comparison of the Brueckner and coupled-cluster approaches to electron correlation
The coupled-cluster and Brueckner electron correlation methods are used to determine the equilibrium structures, dipole moments, harmonic vibrational frequencies, and IR intensities of NH3, FON, Be3, BeC2, and BeO2. The singles and doubles coupled-cluster and Brueckner doubles methods are employed, and the corresponding methods that include a perturbational estimate of connected triple excitations are also investigated. The T sub 1 diagnostic is found to provide a good indication of the magnitude of the difference between the results obtained with the coupled-cluster and Brueckner methods. For NH3, the T sub 1 diagnostic is small and so the differences between results obtained from coupled-cluster and Brueckner theories are quite small. It is found for all of the molecules under consideration that inclusion of the contribution from connected triple excitations is more important than the differences between the Brueckner and coupled-cluster correlation methods.
Lee, Timothy J.↗
A test of the applicability of independent scattering to high albedo planetary regoliths
We show that 'independent scattering' is a useful approximation for high albedo particles whose size and packing density are similar to typical particles in the lunar regolith. Laboratory measurements of the intensity and linear polarization of light scattered from a laboratory sample of glass spheres of know size and composition are compared to radiative transfer calculations of the same observable quantities. Mie scattering is integrated over the size distribution of the particles to determine the mean phase and polarization functions, or phase matrix, of the particle. Assuming that the particles scatter independently, the 'doubling method' is used to rigorously calculate multiple scattering in an optically thick layer of these anisotropically scattering particles. All of the major features 'predicted' in the calculated intensity (double peaks at small phase angles) and polarization (negative branch at small phase angles, large positive peak near 20 degrees phase, and small polarization elsewhere) are observed in the laboratory measurements, with good quantitative agreement indicated at phase angles less than 90 degrees. Even though the particles are supported by physical contact with each other in the sample, as are the particles in planetary regoliths, the independent scattering calculation yields a good approximation to both the intensity and polarization. The physical parameters input to the calculation are only the size distribution of the particles and their complex index of refraction (composition). Significant advantages of this approach are that the phase matrix is calculated from basic physical principles and both the intensity and polarization are determined simultaneously. This model may have broad applications to the interpretation of photometry, spectroscopy, and polarimetry of the icy regoliths of high albedo satellites. The intent of this effort is to perform a controlled experiment that tests the utility of the independent scattering assumption
Goguen, J. D.↗
PDG: A Composite Method Based on the Resolution of the Identity
The Gaussian-3 (G3) composite approach for thermochemical properties is revisited in light of the enhanced computational efficiency and reduced memory costs by applying the resolution-of-the-identity (RI) approximation for two-electron repulsion integrals (ERIs) to the computationally demanding component methods in the G3 model: the energy and gradient computations via the second-order Møller–Plesset perturbation theory (MP2) and the energy computations using the coupled-cluster singles–doubles method augmented with noniterative triples corrections [CCSD(T)]. Efficient implementation of the RI-based methods is achieved by employing a hybrid distributed/shared memory model based on MPI and OpenMP. The new variant of the G3 composite approach based on the RI approximation is termed the RI-G3 scheme, or alternatively the PDG method. The accuracy of the new RI-G3/PDG scheme is compared to the “standard” G3 composite approach that employs the memory-expensive four-center ERIs in the MP2 and CCSD(T) calculations. Taking the computation of the heats of formation of the closed-shell molecules in the G3/99 test set as a test case, it is demonstrated that the RI approximation introduces negligible changes to the mean absolute errors relative to the standard G3 model (less than 0.1 kcal/mol), while the standard deviations remain unaltered. Furthermore, the efficiency and memory requirements for the RI-MP2 and RI-CCSD(T) methods are compared to the standard MP2 and CCSD(T) approaches, respectively. The hybrid MPI/OpenMP-based RI-MP2 energy plus gradient computation is found to attain a 7.5× speedup over the standard MP2 calculations. For the most demanding CCSD(T) calculations, the application of the RI approximation is found to nearly halve the memory demand, confer about a 4–5× speedup for the CCSD iterations, and reduce the computational time for the compute-intensive triples correction step by several hours.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Experimental and Theoretical Study of Thermodynamics of the Reaction of Titania and Water at High Temperatures
The transpiration method was used to determine the volatility of titanium dioxide (TiO2) in water vapor-containing environments at temperatures between 1473 and 1673 K. Water contents ranged from 0 to 76 mole % in oxygen or argon carrier gases for 20 to 250 hr exposure times. Results indicate that oxygen is not a key contributor to volatilization and the primary reaction for volatilization in this temperature range is: TiO2(s) + H2O(g) = TiO(OH)2(g). Data were analyzed with both the second and third law methods to extract an enthalpy and entropy of formation. The geometry and vibrational frequencies of TiO(OH)2(g) were computed using B3LYP density functional theory, and the enthalpy of formation was computed using the coupled-cluster singles and doubles method with a perturbative correction for connected triple substitutions [CCSD(T)]. Thermal functions are calculated using both a structure with bent and linear hydroxyl groups. Calculated second and third heats show closer agreement with the linear hydroxyl group, suggesting more experimental and computational spectroscopic and structural work is needed on this system.
equilibrium↗
The delta-Eddington approximation for radiative flux transfer
Simple approximations, like the Eddington, are often incapable of coping with the highly asymmetric phase functions typical of particulate scattering. A simple yet accurate method called the delta-Eddington approximation is proposed for determining monochromatic radiative fluxes in an absorbing-scattering atmosphere. In this method, the governing phase function is approximated by a Dirac delta function forward scatter peak and a two-term expansion of the phase function. The fraction of scattering into the truncated forward peak is taken proportional to the square of the phase function asymmetry factor, which distinguishes the delta-Eddington approximation from others of similar nature. The transmission, reflection, and absorption predicted by the delta-Eddington approximation are compared with doubling method calculations for realistic ranges of optical depth, single-scattering albedo, surface albedo, sun angle and asymmetry factor. The approximation is shown to provide an accurate and analytically simple parameterization of radiation to replace the empirism currently encountered in many general circulation and climate models.
Joseph, J. H.↗
Multi-variance replica exchange SGMCMC for inverse and forward problems via Bayesian PINN
Physics-informed neural network (PINN) has been successfully applied in solving a variety of nonlinear non-convex forward and inverse problems. However, the training is challenging because of the non-convex loss functions and the multiple optima in the Bayesian inverse problem. In this work, we propose a multi-variance replica exchange stochastic gradient Langevin dynamics method to tackle the challenge of the multiple local optima in the optimization and the challenge of the multiple modal posterior distribution in the inverse problem. Replica exchange methods are capable of escaping from the local traps and accelerating the convergence; two chains with different temperatures are designed where the low temperature chain aims for the local convergence, and the target of the high temperature chain is to travel globally and explore the whole loss function entropy landscape. However, it may not be efficient to solve mathematical inversion problems by using the vanilla replica method directly since the method doubles the computational cost in evaluating the forward solvers (likelihood functions) in the two chains. To address this issue, we propose to make different assumptions on the energy function estimation and this facilities one to use solvers of different fidelities in the likelihood function evaluation. More precisely, one can use a solver with low fidelity in the high temperature chain while using a solver with high fidelity in the low temperature chain. Our proposed method significantly lowers the computational cost in the high temperature chain, meanwhile preserving the accuracy and converging very fast. Here we give an unbiased estimate of the swapping rate and give an estimation of the discretization error of the scheme. To verify our idea, we design and solve four inverse problems which have multiple modes. The proposed method is also employed to train the Bayesian PINN to solve the forward and inverse problems; faster and more accurate convergence has been observed when compared to the stochastic gradient Langevin dynamics (SGLD) method and vanilla replica exchange methods.
97 MATHEMATICS AND COMPUTING↗
Exactness of the normal-ordered two-body truncation of three-nucleon forces
Reference-state-based many-body methods start from Hamiltonians that are normal ordered with respect to the reference state. In low-energy nuclear physics applications, normal-ordered Hamiltonians consisting of two- and three-nucleon forces are usually truncated at the two-body rank with residual three-nucleon operators being discarded. Benchmark computations have shown that this truncation is accurate, but we lack an understanding about why it works. Here, we show that the normal-ordered two-body truncation is exact for zero-range three-body forces when nuclei are computed using the coupled cluster with singles and doubles method. As the nuclear three-nucleon force is short ranged and a three-body contact is a leading term in effective field theories of quantum chromodynamics, our result provides an analytical basis for the popular normal-ordered two-body approximation.
Rothman, Maxwell [Univ. of Tennessee, Knoxville, T↗
Permanent superconducting magnets for space applications
Work has been done to develop superconducting trapped field magnets (TFM's) and to apply them to a bumper-tether device for magnetic docking of spacecraft. The quality parameters for TFM's are J(c), the critical current of the superconductor, and d, the diameter of the superconducting tile. During this year we have doubled d, for production models, from 1 cm to 2 cm. This was done by means of seeding, an improved temperature profile in processing, and the addition of 1 percent Pt to the superconductor chemistry. Using these tiles we have set increasing records for the fields' permanent magnets. Magnets fabricated from old 1 cm tiles trapped 1.52 Tesla at 77K, 4.0T at 65K and 7.0T at 55K. The second of these fields broke a 17 year old record set at Stanford. The third field broke our own record. More recently using 2 cm tiles, we have trapped 2.3T at 77K, and 5.3T at 65K. We expect to trap lOT at 55K in this magnet in the near future. We have also achieved increases in J(c) using a method we developed for seeding U-235, and subsequently bombarding with neutrons. This method doubles J(c). We have not yet fabricated magnets from these tiles. During this year we have increased production yields from 15 percent to 95 percent. We have explored the properties of a magnetic bumper-tether for spacecraft. We have measured the bumper forces, and their dependence on time, distance, and the field of the ordinary ferromagnet (used together with a TFM). We have accounted for 85 percent of the collision energy, and its transformation to magnetic energy and heat energy. We have learned to control the relative bumper and tether forces by controlling TFM and ferromagnetic field strengths.
Weinstein, Roy↗
Global error analysis of the Chebyshev rational approximation method
The Chebyshev rational approximation method (CRAM) has become a widely adopted method for solving nuclear depletion problems. Therefore, understanding CRAM’s accuracy is important for the safe operation of nuclear power plants. This article performs a global error analysis of CRAM and finds that, as the length of the time step approaches zero, the relative error measured between the exact and CRAM solutions at a fixed end time approaches one and infinity for even and odd orders, respectively; for intermediate time step sizes, a minimum in relative error is observed. Finally, we show that the reason for CRAM’s behavior is that the method is inconsistent. Two best practices for using CRAM, derived from these results, are: (1) use CRAM order 16 or higher, (2) if necessary, increase the CRAM order when multiphysics coupling requires smaller time steps.
97 MATHEMATICS AND COMPUTING↗
Conservation laws in coupled cluster dynamics at finite temperature
We extend the finite-temperature Keldysh non-equilibrium coupled cluster theory (Keldysh-CC) [A. F. White and G. K.-L. Chan, J. Chem. Theory Comput. 15, 6137–6253 (2019)] to include a time-dependent orbital basis. When chosen to minimize the action, such a basis restores local and global conservation laws (Ehrenfest’s theorem) for all one-particle properties while remaining energy conserving for time independent Hamiltonians. We present the time-dependent Keldysh orbital-optimized coupled cluster doubles method in analogy with the formalism for zero-temperature dynamics, extended to finite temperatures through the time-dependent action on the Keldysh contour. To demonstrate the conservation property and understand the numerical performance of the method, we apply it to several problems of nonequilibrium finite-temperature dynamics: a 1D Hubbard model with a time-dependent Peierls phase, laser driving of molecular H2, driven dynamics in warm-dense silicon, and transport in the single impurity Anderson model.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗