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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

Linking consistency with object/thread semantics - An approach to robust computation

This paper presents an object/thread based paradigm that links data consistency with object/thread semantics. The paradigm can be used to achieve a wide range of consistency semantics from strict atomic transactions to standard process semantics. The paradigm supports three types of data consistency. Object programmers indicate the type of consistency desired on a per-operation basis and the system performs automatic concurrency control and recovery management to ensure that those consistency requirements are met. This allows programmers to customize consistency and recovery on a per-application basis without having to supply complicated, custom recovery management schemes. The paradigm allows robust and nonrobust computation to operate concurrently on the same data in a well defined manner. The operating system needs to support only one vehicle of computation - the thread.

Chen, Raymond C.↗
NASA NTRS2009

The Principle of Energetic Consistency

A basic result in estimation theory is that the minimum variance estimate of the dynamical state, given the observations, is the conditional mean estimate. This result holds independently of the specifics of any dynamical or observation nonlinearity or stochasticity, requiring only that the probability density function of the state, conditioned on the observations, has two moments. For nonlinear dynamics that conserve a total energy, this general result implies the principle of energetic consistency: if the dynamical variables are taken to be the natural energy variables, then the sum of the total energy of the conditional mean and the trace of the conditional covariance matrix (the total variance) is constant between observations. Ensemble Kalman filtering methods are designed to approximate the evolution of the conditional mean and covariance matrix. For them the principle of energetic consistency holds independently of ensemble size, even with covariance localization. However, full Kalman filter experiments with advection dynamics have shown that a small amount of numerical dissipation can cause a large, state-dependent loss of total variance, to the detriment of filter performance. The principle of energetic consistency offers a simple way to test whether this spurious loss of variance limits ensemble filter performance in full-blown applications. The classical second-moment closure (third-moment discard) equations also satisfy the principle of energetic consistency, independently of the rank of the conditional covariance matrix. Low-rank approximation of these equations offers an energetically consistent, computationally viable alternative to ensemble filtering. Current formulations of long-window, weak-constraint, four-dimensional variational methods are designed to approximate the conditional mode rather than the conditional mean. Thus they neglect the nonlinear bias term in the second-moment closure equation for the conditional mean. The principle of energetic consistency implies that, to precisely the extent that growing modes are important in data assimilation, this term is also important.

Cohn, Stephen E.↗
NASA NTRS2016

The Effects of Consistent Chemical Kinetics Calculations on the Pressure-Temperature Profiles and Emission Spectra of Hot Jupiters

In this work we investigate the impact of calculating non-equilibrium chemical abundances consistently with the temperature structure for the atmospheres of highly-irradiated, close-in gas giant exoplanets. Chemical kinetics models have been widely used in the literature to investigate the chemical compositions of hot Jupiter atmospheres which are expected to be driven away from chemical equilibrium via processes such as vertical mixing and photochemistry. All of these models have so far used pressure-temperature (P-T) profiles as fixed model input. This results in a decoupling of the chemistry from the radiative and thermal properties of the atmosphere, despite the fact that in nature they are intricately linked. We use a one-dimensional radiative-convective equilibrium model, ATMO, which includes a sophisticated chemistry scheme to calculate P-T profiles which are fully consistent with non-equilibrium chemical abundances, including vertical mixing and photochemistry. Our primary conclusion is that, in cases of strong chemical disequilibrium, consistent calculations can lead to differences in the P-T profile of up to 100 K compared to the P-T profile derived assuming chemical equilibrium. This temperature change can, in turn, have important consequences for the chemical abundances themselves as well as for the simulated emission spectra. In particular, we find that performing the chemical kinetics calculation consistently can reduce the overall impact of non-equilibrium chemistry on the observable emission spectrum of hot Jupiters. Simulated observations derived from non-consistent models could thus yield the wrong interpretation. We show that this behaviour is due to the non-consistent models violating the energy budget balance of the atmosphere.

planets and satellites↗
NASA NTRSDate not supplied

Development of a Consistent MODIS and VIIRS Cloud Detection Approach for CERES

A consistent cloud fraction record across various satellite platforms is essential for maintaining a long-term and stable climate data record of Earth's energy budget. With the Aqua satellite nearing the end of its operational lifetime, the continuation of this record relies on utilizing VIIRS observations from NOAA20 for cloud detection in NASA’s Clouds and Earth’s Radiant Energy System (CERES) project. However, integrating data from VIIRS and MODIS instruments poses challenges due to their distinct characteristics, such as varying spatial resolutions and different spectral channels. As a result, deriving consistent cloud properties from these two sensors without introducing artificial discontinuities in the time series remains a complex and challenging task. This paper will present progress toward developing a unified MODIS and VIIRS cloud mask using common channels to produce consistent cloud properties for CERES next edition (Ed5) Earth radiation budget data products. The fundamental approach taken in the CERES cloud mask is to compare the observed radiances to the expected background clear sky radiances. Therefore, one vital step is to compute clear sky radiances with a radiative transfer model that accurately accounts for satellite-specific, spectrally dependent surface reflectance, surface emission, and atmospheric absorption. Refined radiative transfer models and updated ancillary data inputs including surface emissivity maps, IGBP, snow and ice maps are incorporated into the processing framework to improve cloud detection consistency and accuracy. Pixel level cloud mask results and monthly global cloud fraction comparisons between MODIS and VIIRS will be presented to evaluate their consistency. Remaining challenges will be discussed. It is expected that this work will contribute consistent cloud properties for CERES that adequately bridges the MODIS and VIIRS imager data records.

CERES↗
DOE OSTI2023

On the design of stable, consistent, and conservative high-order methods for multi-material hydrodynamics

Obtaining stable and high-order numerical solutions for multi-material hydrodynamics is an open challenge. Although slope limiters are widely used to maintain monotonicity near discontinuities, typical limiting procedures violate closure laws at the discrete level when applied to multi-material hydrodynamics equations. Due to this, the high-order expansions of quantities related by the closure laws are no longer consistent. The commonly observed symptom of this consistency-violation is that the numerical method fails to maintain constant pressure and velocity across material interfaces. This leads to sub-optimal convergence rates for smooth multi-material problems as well. Specialized limiting procedures that satisfy consistency while maintaining conservation need to be developed for such equations. A novel procedure that re-instates consistency into slope-limited high-order discretizations applied to the multi-material hydrodynamics equations is presented here. Using simple examples, it is demonstrated that the presented method satisfies closure laws at the discrete level, while maintaining conservative properties of the high-order method. Furthermore, this procedure involves a projection step which relies on the compact basis of the underlying spatial discretization, i.e. for discontinuous schemes (viz. DG and FV) the projection is local, and does not involve global matrix solves. Comparisons with conventional approaches emphasizes the necessity of the consistent closure-law preserving limiting approach, in order to maintain design order of accuracy for smooth multi-material problems.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Doubly self-consistent field theory of grafted polymers under simple shear in steady state

We present a generalization of the numerical self-consistent mean-field theory of polymers to the case of grafted polymers under simple shear. The general theoretical framework is presented, and then applied to three different chain models: rods, Gaussian chains, and finitely extensible nonlinear elastic (FENE) chains. The approach is self-consistent at two levels. First, for any flow field, the polymer density profile and effective potential are calculated self-consistently in a manner similar to the usual self-consistent field theory of polymers, except that the calculation is inherently two-dimensional even for a laterally homogeneous system. Second, through the use of a modified Brinkman equation, the flow field and the polymer profile are made self-consistent with respect to each other. For all chain models, we find that reasonable levels of shear cause the chains to tilt, but it has very little effect on the overall thickness of the polymer layer, causing a small decrease for rods, and an increase of no more than a few percent for the Gaussian and FENE chains. Using the FENE model, we also probe the individual bond lengths, bond correlations, and bond angles along the chains, the effects of the shear on them, and the solvent and bonded stress profiles. We find that the approximations needed within the theory for the Brinkman equation affect the bonded stress, but none of the other quantities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Canonical-ensemble state-averaged complete active space self-consistent field (SA-CASSCF) strategy for problems with more diabatic than adiabatic states: Charge-bond resonance in monomethine cyanines

This paper reviews basic results from a theory of the a priori classical probabilities (weights) in state-averaged complete active space self-consistent field (SA-CASSCF) models. It addresses how the classical probabilities limit the invariance of the self-consistency condition to transformations of the complete active space configuration interaction (CAS-CI) problem. Such transformations are of interest for choosing representations of the SA-CASSCF solution that are diabatic with respect to some interaction. I achieve the known result that a SA-CASSCF can be self-consistently transformed only within degenerate subspaces of the CAS-CI ensemble density matrix. For uniformly distributed (“microcanonical”) SA-CASSCF ensembles, self-consistency is invariant to any unitary CAS-CI transformation that acts locally on the ensemble support. Most SA-CASSCF applications in current literature are microcanonical. A problem with microcanonical SA-CASSCF models for problems with “more diabatic than adiabatic” states is described. The problem is that not all diabatic energies and couplings are self-consistently resolvable. A canonical-ensemble SA-CASSCF strategy is proposed to solve the problem. For canonical-ensemble SA-CASSCF, the equilibrated ensemble is a Boltzmann density matrix parametrized by its own CAS-CI Hamiltonian and a Lagrange multiplier acting as an inverse “temperature,” unrelated to the physical temperature. Like the convergence criterion for microcanonical-ensemble SA-CASSCF, the equilibration condition for canonical-ensemble SA-CASSCF is invariant to transformations that act locally on the ensemble CAS-CI density matrix. The advantage of a canonical-ensemble description is that more adiabatic states can be included in the support of the ensemble without running into convergence problems. The constraint on the dimensionality of the problem is relieved by the introduction of an energy constraint. The method is illustrated with a complete active space valence-bond (CASVB) analysis of the charge/bond resonance electronic structure of a monomethine cyanine: Michler’s hydrol blue. The diabatic CASVB representation is shown to vary weakly for “temperatures” corresponding to visible photon energies. Canonical-ensemble SA-CASSCF enables the resolution of energies and couplings for all covalent and ionic CASVB structures contributing to the SA-CASSCF ensemble. The CASVB solution describes resonance of charge- and bond-localized electronic structures interacting via bridge resonance superexchange. The resonance couplings can be separated into channels associated with either covalent charge delocalization or chemical bonding interactions, with the latter significantly stronger than the former.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Consistent Second Moment Methods with Scalable Linear Solvers for Radiation Transport

Second moment methods (SMMs) are developed that are consistent with the discontinuous Galerkin spatial discretization of the discrete ordinates (or S\(_N\)) transport equations. The low-order (LO) diffusion system of equations is discretized with fully consistent P\(_1\), local discontinuous Galerkin (LDG), and interior penalty (IP) methods. A discrete residual approach is used to derive SMM correction terms that make each of the LO systems consistent with the high-order discretization. We show that the consistent methods are more accurate and have better solution quality than independently discretized LO systems, that they preserve the diffusion limit, and that the LDG and IP consistent SMMs can be scalably solved in parallel on a challenging, multimaterial benchmark problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Separability in consistent truncations

The separability of the Hamilton-Jacobi equation has a well-known connection to the existence of Killing vectors and rank-two Killing tensors. This paper combines this connection with the detailed knowledge of the compactification metrics of consistent truncations on spheres. The fact that both the inverse metric of such compactifications, as well as the rank-two Killing tensors can be written in terms of bilinears of Killing vectors on the underlying “round metric,” enables us to perform a detailed analyses of the separability of the Hamilton-Jacobi equation for consistent truncations. We introduce the idea of a separating isometry and show that when a consistent truncation, without reduction gauge vectors, has such an isometry, then the Hamilton-Jacobi equation is always separable. When gauge vectors are present, the gauge group is required to be an abelian subgroup of the separating isometry to not impede separability. We classify the separating isometries for consistent truncations on spheres, S n , for n = 2, …, 7, and exhibit all the corresponding Killing tensors. These results may be of practical use in both identifying when supergravity solutions belong to consistent truncations and generating separable solutions amenable to scalar probe calculations. Finally, while our primary focus is the Hamilton-Jacobi equation, we also make some remarks about separability of the wave equation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Audiovisual Biofeedback Improves Cine–Magnetic Resonance Imaging Measured Lung Tumor Motion Consistency

Purpose: To assess the impact of an audiovisual (AV) biofeedback on intra- and interfraction tumor motion for lung cancer patients. Methods and Materials: Lung tumor motion was investigated in 9 lung cancer patients who underwent a breathing training session with AV biofeedback before 2 3T magnetic resonance imaging (MRI) sessions. The breathing training session was performed to allow patients to become familiar with AV biofeedback, which uses a guiding wave customized for each patient according to a reference breathing pattern. In the first MRI session (pretreatment), 2-dimensional cine-MR images with (1) free breathing (FB) and (2) AV biofeedback were obtained, and the second MRI session was repeated within 3-6 weeks (mid-treatment). Lung tumors were directly measured from cine-MR images using an auto-segmentation technique; the centroid and outlier motions of the lung tumors were measured from the segmented tumors. Free breathing and AV biofeedback were compared using several metrics: intra- and interfraction tumor motion consistency in displacement and period, and the outlier motion ratio. Results: Compared with FB, AV biofeedback improved intrafraction tumor motion consistency by 34% in displacement (P=.019) and by 73% in period (P<.001). Compared with FB, AV biofeedback improved interfraction tumor motion consistency by 42% in displacement (P<.046) and by 74% in period (P=.005). Compared with FB, AV biofeedback reduced the outlier motion ratio by 21% (P<.001). Conclusions: These results demonstrated that AV biofeedback significantly improved intra- and interfraction lung tumor motion consistency for lung cancer patients. These results demonstrate that AV biofeedback can facilitate consistent tumor motion, which is advantageous toward achieving more accurate medical imaging and radiation therapy procedures.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

A high-order relativistic two-fluid electrodynamic scheme with consistent reconstruction of electromagnetic fields and a multidimensional Riemann solver for electromagnetism

In various astrophysics settings it is common to have a two-fluid relativistic plasma that interacts with the electromagnetic field. While it is common to ignore the displacement current in the ideal, classical magnetohydrodynamic limit, when the flows become relativistic this approximation is less than absolutely well-justified. In such a situation, it is more natural to consider a positively charged fluid made up of positrons or protons interacting with a negatively charged fluid made up of electrons. The two fluids interact collectively with the full set of Maxwell's equations. As a result, a solution strategy for that coupled system of equations is sought and found here. Our strategy extends to higher orders, providing increasing accuracy. The primary variables in the Maxwell solver are taken to be the facially-collocated components of the electric and magnetic fields. Consistent with such a collocation, three important innovations are reported here. The first two pertain to the Maxwell solver. In our first innovation, the magnetic field within each zone is reconstructed in a divergence-free fashion while the electric field within each zone is reconstructed in a form that is consistent with Gauss' law. In our second innovation, a multidimensionally upwinded strategy is presented which ensures that the magnetic field can be updated via a discrete interpretation of Faraday's law and the electric field can be updated via a discrete interpretation of the generalized Ampere's law. This multidimensional upwinding is achieved via a multidimensional Riemann solver. The multidimensional Riemann solver automatically provides edge-centered electric field components for the Stokes law-based update of the magnetic field. It also provides edge-centered magnetic field components for the Stokes law-based update of the electric field. The update strategy ensures that the electric field is always consistent with Gauss' law and the magnetic field is always divergence-free. This collocation also ensures that electromagnetic radiation that is propagating in a vacuum has both electric and magnetic fields that are exactly divergence-free. Coupled relativistic fluid dynamic equations are solved for the positively and negatively charged fluids. The fluids' numerical fluxes also provide a self-consistent current density for the update of the electric field. Our reconstruction strategy ensures that fluid velocities always remain sub-luminal. Our third innovation consists of an efficient design for several popular IMEX schemes so that they provide strong coupling between the finite-volume-based fluid solver and the electromagnetic fields at high order. This innovation makes it possible to efficiently utilize high order IMEX time update methods for stiff source terms in the update of high order finite-volume methods for hyperbolic conservation laws. We also show that this very general innovation should extend seamlessly to Runge–Kutta discontinuous Galerkin methods. The IMEX schemes enable us to use large CFL numbers even in the presence of stiff source terms. Several accuracy analyses are presented showing that our method meets its design accuracy in the MHD limit as well as in the limit of electromagnetic wave propagation. Several stringent test problems are also presented. We also present a relativistic version of the GEM problem, which shows that our algorithm can successfully adapt to challenging problems in high energy astrophysics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations

A new self-consistent procedure for calculating the total energy with an orbital-dependent density functional approximation (DFA), the generalized optimized effective potential (GOEP), is developed in the present work. The GOEP is a nonlocal Hermitian potential that delivers the sets of occupied and virtual orbitals and minimizes the total energy. The GOEP optimization leads to the same minimum as does the orbital optimization. The GOEP method is promising as an effective optimization approach for orbital-dependent functionals, as demonstrated for the self-consistent calculations of the random phase approximation (RPA) to the correlation functionals in the particle–hole (ph) and particle–particle (pp) channels. The results show that the accuracy in describing the weakly interacting van der Waals systems is significantly improved in the self-consistent calculations. In particular, the important single excitations contribution in non-self-consistent RPA calculations can be captured self-consistently through the GOEP optimization, leading to orbital renormalization, without using the single excitations in the energy functional.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Planck 2013 results. XXXI. Consistency of the Planck data

The Planck design and scanning strategy displays many levels of redundancy that can be exploited to provide tests of internal consistency. One of the most important is the comparison of the 70 GHz (amplifier) and 100 GHz (bolometer) channels. Based on different instrument technologies, with feeds located differently in the focal plane, analysed independently by different teams using different software, and near the minimum of diffuse foreground emission, these channels are in effect two different experiments. The 143 GHz channel has the lowest noise level on Planck , and is near the minimum of unresolved foreground emission. In this paper, we analyse the level of consistency achieved in the 2013 Planck data. We concentrate on comparisons between the 70, 100, and 143 GHz channel maps and power spectra, particularly over the angular scales of the first and second acoustic peaks, on maps masked for diffuse Galactic emission and for strong unresolved sources. Difference maps covering angular scales from 8&deg; to 15' are consistent with noise, and show no evidence of cosmic microwave background structure. Including small but important corrections for unresolved-source residuals, we demonstrate agreement (measured by deviation of the ratio from unity) between 70 and 100 GHz power spectra averaged over 70 ≤ &ell; ≤390 at the 0.8% level, and agreement between 143 and 100 GHz power spectra of 0.4% over the same &ell; range. These values are within and consistent with the overall uncertainties in calibration given in the Planck 2013 results. We also present results based on the 2013 likelihood analysis showing consistency at the 0.35% between the 100, 143, and 217 GHz power spectra. We analyse calibration procedures and beams to determine what fraction of these differences can be accounted for by known approximations or systematic errors that could be controlled even better in the future, reducing uncertainties still further. Several possible small improvements are described. Subsequent analysis of the beams quantifies the importance of asymmetry in the near sidelobes, which was not fully accounted for initially, affecting the 70/100 ratio. Correcting for this, the 70, 100, and 143 GHz power spectra agree to 0.4% over the first two acoustic peaks. The likelihood analysis that produced the 2013 cosmological parameters incorporated uncertainties larger than this. We show explicitly that correction of the missing near sidelobe power in the HFI channels would conclude in shifts in the posterior distributions of parameters of less than 0.3σ except for A s , the amplitude of the primordial curvature perturbations at 0.05 Mpc -1 , which changes by about 1σ. We extend these comparisons to include the sky maps from the complete nine-year mission of the Wilkinson Microwave Anisotropy Probe (WMAP), and find a roughly 2% difference between the Planck and WMAP power spectra in the region of the first acoustic peak.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Repartitioning the Hamiltonian in many-body second-order Brillouin–Wigner perturbation theory: Uncovering new size-consistent models

Second-order Møller-Plesset perturbation theory is well-known as a computationally inexpensive approach to the electron correlation problem that is size-consistent with a size-consistent reference but fails to be regular. On the other hand, the less well-known many-body version of Brillouin-Wigner perturbation theory has the reverse properties: it is regular but fails to be size-consistent when used with the standard MP partitioning. Consequently, its widespread use remains limited. In this work, we analyze the ways in which it is possible to use alternative non-MP partitions of the Hamiltonian to yield variants of BW2 that are size-consistent as well as regular. We show that there is a vast space of such BW2 theories and also show that it is possible to define a repartitioned BW2 theory from the ground state density alone, which regenerates the exact correlation energy. We also provide a general recipe for deriving regular, size-consistent, and size-extensive partitions from physically meaningful components, and we apply the result to small model systems. The scope of these results appears to further set the stage for a revival of BW2 in quantum chemistry.

Ab initio perturbation↗
DOE OSTI2014

Examining the consistency relations describing the three-point functions involving tensors

It is well known that the non-Gaussianity parameter f{sub NL} characterizing the scalar bi-spectrum can be expressed in terms of the scalar spectral index in the squeezed limit, a property that is referred to as the consistency relation. In contrast to the scalar bi-spectrum, the three-point cross-correlations involving scalars and tensors and the tensor bi-spectrum have not received adequate attention, which can be largely attributed to the fact that the tensors had remained undetected at the level of the power spectrum until very recently. The detection of the imprints of the primordial tensor perturbations by BICEP2 and its indication of a rather high tensor-to-scalar ratio, if confirmed, can open up a new window for understanding the tensor perturbations, not only at the level of the power spectrum, but also in the realm of non-Gaussianities. In this work, we consider the consistency relations associated with the three-point cross-correlations involving scalars and tensors as well as the tensor bi-spectrum in inflationary models driven by a single, canonical, scalar field. Characterizing the cross-correlations in terms of the dimensionless non-Gaussianity parameters C{sub NL}{sup R} and C{sub NL}{sup γ} that we had introduced earlier, we express the consistency relations governing the cross-correlations as relations between these non-Gaussianity parameters and the scalar or tensor spectral indices, in a fashion similar to that of the purely scalar case. We also discuss the corresponding relation for the non-Gaussianity parameter h{sub NL} used to describe the tensor bi-spectrum. We analytically establish these consistency relations explicitly in the following two situations: a simple example involving a specific case of power law inflation and a non-trivial scenario in the so-called Starobinsky model that is governed by a linear potential with a sharp change in its slope. We also numerically verify the consistency relations in three types of inflationary models that permit deviations from slow roll and lead to scalar power spectra with features which typically result in an improved fit to the data than the more conventional, nearly scale invariant, spectra. We close with a summary of the results we have obtained.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Anharmonic phonon behavior via irreducible derivatives: Self-consistent perturbation theory and molecular dynamics

Cubic phonon interactions are now regularly computed from first principles, and the quartic interactions have begun to receive more attention. Given this realistic anharmonic vibrational Hamiltonian, the classical phonon Green's function can be precisely measured using molecular dynamics, which can then be used to rigorously assess the range of validity for self-consistent diagrammatic approaches in the classical limit. Here we use the bundled irreducible derivative approach to efficiently and precisely compute the cubic and quartic phonon interactions of CaF 2 , systematically obtaining the vibrational Hamiltonian purely in terms of irreducible derivatives. We demonstrate that the 4-phonon sunset diagram has an important contribution to the optical phonon linewidths beyond T = 500 K. Reasonable results are obtained even at T = 900 K when performing self-consistency using the 4-phonon loop diagram and evaluating the 3-phonon bubble and 4-phonon sunset diagrams post-self-consistency. Further improvements are obtained by performing quasiparticle perturbation theory, where both the 4-phonon loop and the real part of the 3-phonon bubble are employed during self-consistency. Finally, our irreducible derivative approach to self-consistent perturbation theory is a robust tool for studying anharmonic phonons in both the quantum and classical regimes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Fully self-consistent solution of the Dyson equation using a plane-wave basis set

Self-consistent solutions of the Dyson equation are obtained using a plane-wave basis set for seven small molecules. Such self-consistent solutions can help to unify the different GW self-consistent schemes, reduce the scatter of results in current GW calculations, and shed light on the true effects of GW self-consistency. Unlike other works of self-consistent GW calculations, in the present work the Green's function is expressed as a matrix under the plane-wave basis set. The algorithmic details which enable such calculations are presented. Finally, the ability to solve the full Green's function using a plane-wave basis set may open the door for future beyond- GW many-body perturbation theory calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Fully converged plane-wave-based self-consistent G W calculations of periodic solids

The GW approximation is a well-known method to obtain the quasiparticle and spectral properties of systems ranging from molecules to solids. In practice, GW calculations are often employed with many different approximations and truncations. In this work, we describe the implementation of a fully self-consistent GW approach based on the solution of the Dyson equation using a plane wave basis set. Algorithmic, numerical, and technical details of the self-consistent GW approach are presented. The fully self-consistent GW calculations are performed for GaAs, ZnO, and CdS including semicores in the pseudopotentials. No further approximations and truncations apart from the truncation on the plane wave basis set are made in our implementation of the GW calculation. After adopting a special potential technique, a ~100Ry energy cutoff can be used without the loss of accuracy. We found that the self-consistent GW (sc-GW) significantly overestimates the bulk band gaps, and this overestimation is likely due to the underestimation of the macroscopic dielectric constants. On the other hand, the sc-GW accurately predicts the d-state positions, most likely because the d-state screening does not sensitively depend on the macroscopic dielectric constant. Our work indicates the need to include the high-order vertex term in order for the many-body perturbation theory to accurately predict the semiconductor band gaps. Further, it also sheds some light on why, in some cases, the G 0 W 0 bulk calculation is more accurate than the fully self-consistent GW calculation, because the initial density-functional theory has a better dielectric constant compared to experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗