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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

The Quark-Meson Coupling model as a description of dense matter

Quantum Hadrodynamics provides a useful framework for investigating dense matter, yet it breaks down easily when strangeness carrying baryons are introduced into the calculations, as the baryon effective masses become negative due to large meson field potentials. The Quark-Meson Coupling model overcomes this issue by incorporating the quark structure of the nucleon, thus allowing for a feedback between the the nuclei and the interaction with the meson fields. With the inclusion of this feature, QMC provides a successful description of finite nuclei and nuclear matter. We present the latest parameterization of QMC and discuss the predictions for dense nuclear matter and 'neutron' stars.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Recent Results on Coupling Fast Waves to High Performance Plasmas on DIII-D

Fast Waves (FWs) at 60 MHz and 90 MHz are used in DIII-D for central electron heating and current drive. Coupling of FWs to high-performance discharges is limited by low antenna loading in these regimes. To extend the application of high-power FWs to such regimes, methods of increasing the antenna loading in these regimes are needed. A systematic study of loading enhancement techniques has been carried out in DIII-D, including reduction of the antenna/plasma distance, gas puffing into the far scrape-off layer (SOL), and control of other parameters that affect the particle balance in the far SOL. Quantitative understanding of the physics of the loading resistance and its dependence on edge density profiles is demonstrated. The core FW heating efficiency appeared to be {approx}100% in the Advanced Inductive regime, consistent with the high first-pass direct electron absorption of {approx}75% that is predicted by the ray-tracing code GENRAY in this high electron beta regime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Communication: Application of state-specific multireference coupled cluster methods to core-level excitations

The concept of the model space underlying multireference coupled-cluster (MRCC) formulations is a powerful tool to deal with complex correlation effects for various electronic states. Here, we demonstrate that iterative state-specific MRCC methods (SS-MRCC) based on properly defined model spaces can be used to describe core-level excited states even when canonical Hartree-Fock orbitals are utilized. We show that the SS-MRCC models with single and double excitations (SSMRCCSD) are comparable in accuracy to high-level single reference equation-of-motion coupled cluster (EOMCC) formalism. We also demonstrate that the SS-MRCC methods are capable of providing high accuracy results without experiencing numerical problems of the EOMCC methods.

coupled cluster↗
DOE OSTI2014

A full-dimensional quantum dynamical study of H{sub 2}+H{sub 2} collisions: Coupled-states versus close-coupling formulation

Collision-induced energy transfer involving H{sub 2} molecules plays an important role in many areas of physics. Kinetic models often require a complete set of state-to-state rate coefficients for H{sub 2}+H{sub 2} collisions in order to interpret results from spectroscopic observations or to make quantitative predictions. Recent progress in full-dimensional quantum dynamics using the numerically exact close-coupling (CC) formulation has provided good agreement with existing experimental data for low-lying states of H{sub 2} and increased the number of state-to-state cross sections that may be reliably determined over a broad range of energies. Nevertheless, there exist many possible initial states (e.g., states with high rotational excitation) that still remain elusive from a computational standpoint even at relatively low collision energies. In these cases, the coupled-states (CS) approximation offers an alternative full-dimensional formulation. We assess the accuracy of the CS approximation for H{sub 2}+H{sub 2} collisions by comparison with benchmark results obtained using the CC formulation. The results are used to provide insight into the orientation effects of the various internal energy transfer mechanisms. A statistical CS approximation is also investigated and cross sections are reported for transitions which would otherwise be impractical to compute.

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

Synergistic cross-scale coupling of turbulence in a tokamak plasma

For the first time, nonlinear gyrokinetic simulations spanning both the ion and electron spatio-temporal scales have been performed with realistic electron mass ratio ((m D /m e ) 1/2 = 60.0), realistic geometry, and all experimental inputs, demonstrating the coexistence and synergy of ion ( ( k θ ρ s ∼ O ( 1.0 ) ) ) and electron-scale ( ( k θ ρ e ∼ O ( 1.0 ) ) ) turbulence in the core of a tokamak plasma. All multi-scale simulations utilized the GYRO code [J. Candy and R. E. Waltz, J. Comput. Phys. 186, 545 (2003)] to study the coupling of ion and electron-scale turbulence in the core (r/a = 0.6) of an Alcator C-Mod L-mode discharge shown previously to exhibit an under-prediction of the electron heat flux when using simulations only including ion-scale turbulence. Electron-scale turbulence is found to play a dominant role in setting the electron heat flux level and radially elongated (k r ≪ k θ ) “streamers” are found to coexist with ion-scale eddies in experimental plasma conditions. Inclusion of electron-scale turbulence in these simulations is found to increase both ion and electron heat flux levels by enhancing the transport at the ion-scale while also driving electron heat flux at sub-ρ i scales. The combined increases in the low and high-k driven electron heat flux may explain previously observed discrepancies between simulated and experimental electron heat fluxes and indicates a complex interaction of short and long wavelength turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling

In this work, we report implementation of the equation-of-motion coupled-cluster method for doubly ionized states (EOM-DIP-CC) with spin-orbit coupling (SOC) using a closed-shell reference. Double ionization potentials (DIPs) are calculated in the space spanned by 2h and 3h1p determinants with the EOM-DIP-CC approach at the CC singles and doubles level (CCSD). Time-reversal symmetry together with spatial symmetry is exploited to reduce computational effort. To circumvent the problem of unstable dianion references when diffuse basis functions are included, nuclear charges are scaled. Effect of this stabilization potential on DIPs is estimated based on results from calculations using a small basis set without diffuse basis functions. DIPs and excitation energies of some low-lying states for a series of open-shell atoms and molecules containing heavy elements with two unpaired electrons have been calculated with the EOM-DIP-CCSD approach. Results show that this approach is able to afford a reliable description on SOC splitting. Furthermore, the EOM-DIP-CCSD approach is shown to provide reasonable excitation energies for systems with a dianion reference when diffuse basis functions are not employed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction

Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Properties of coupled-cluster equations originating in excitation sub-algebras

In this paper we discuss properties of single-reference coupled cluster (CC) equations associated with the existence of nilpotent sub-algebras of excitations that allow one to represent CC equations in a hybrid fashion where the cluster amplitudes associated with these sub-algebras can be obtained by solving corresponding eigenvalue problem. For closed-shell formulations analyzed in this paper, the hybrid representation of CC equations provides a natural way for extending concepts behind actives-spaces and seniority numbers to provide more accurate description of electron correlation effects. Moreover, new representation can be utilized to re-define iterative algorithms used to solve CC equations, especially for though cases defined by the presence of strong static and dynamic correlation effects. We will also explore invariance properties associated with the nilpotent sub-algebras to define a new class of CC approximations referred in this paper to as the nilpotent-flow-based CC methods. We illustrate the performance of these methods on the example of ground- and excited-state calculations for commonly used small benchmark systems.

Kowalski, Karol↗
DOE OSTI2019

General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions

Standard implementations of nonrelativistic excited-state calculations compute only one component of spin multiplets (i.e., Ms = 0 triplets); however, matrix elements for all components are necessary for deriving spin-dependent experimental observables. Wigner–Eckart’s theorem allows one to circumvent explicit calculations of all multiplet components. We generate all other spin–orbit matrix elements by applying Wigner–Eckart’s theorem to a reduced one-particle transition density matrix computed for a single multiplet component. In addition to computational efficiency, this approach also resolves the phase issue arising within Born–Oppenheimer’s separation of nuclear and electronic degrees of freedom. A general formalism and its application to the calculation of spin–orbit couplings using equation-of-motion coupled-cluster wave functions are presented. The two-electron contributions are included via the mean-field spin–orbit treatment. Intrinsic issues of constructing spin–orbit mean-field operators for open-shell references are discussed, and a resolution is proposed. The method is benchmarked by using several radicals and diradicals. The merits of the approach are illustrated by a calculation of the barrier for spin inversion in a high-spin tris(pyrrolylmethyl)amine Fe(II) complex.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Rank reduced coupled cluster theory. II. Equation-of-motion coupled-cluster singles and doubles

Equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) is a reliable and popular approach to the determination of electronic excitation energies. Recently, we have developed a rank-reduced CCSD (RR-CCSD) method that allows the ground-state coupled-cluster energy to be determined with low-rank cluster amplitudes. Here, we extend this approach to excited-state energies through a RR-EOM-CCSD method. We start from the EOM-CCSD energy functional and insert low-rank approximations to the doubles amplitudes. The result is an approximate EOM-CCSD method with only a quadratic number (in the molecular size) of free parameters in the wavefunction. Importantly, our formulation of RR-EOM-CCSD preserves the size intensivity of the excitation energy and size extensivity of the total energy. Numerical tests of the method suggest that accuracy on the order of 0.05–0.01 eV in the excitation energy is possible with 1% or less of the original number of wavefunction coefficients; accuracy of better than 0.01 eV can be achieved with about 4% or less of the free parameters. The amount of compression at a given accuracy level is expected to increase with the size of the molecule. The RR-EOM-CCSD method is a new path toward the efficient determination of accurate electronic excitation energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Unitary coupled-cluster based self-consistent polarization propagator theory: A quadratic unitary coupled-cluster singles and doubles scheme

The development of a quadratic unitary coupled-cluster singles and doubles (qUCCSD) based self-consistent polarization propagator method is reported here. We present a simple strategy for truncating the commutator expansion of the unitary version of coupled-cluster transformed Hamiltonian $\bar{H}$. The qUCCSD method for the electronic ground state includes up to double commutators for the amplitude equations and up to cubic commutators for the energy expression. The qUCCSD excited-state eigenvalue equations include up to double commutators for the singles–singles block of $\bar{H}$, single commutators for the singles–doubles and doubles–singles blocks, and the bare Hamiltonian for the doubles–doubles block. Benchmark qUCCSD calculations of the ground-state properties and excitation energies for representative molecules demonstrate significant improvement of the accuracy and robustness over the previous UCC3 scheme derived using Møller–Plesset perturbation theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Physics-Dynamics Coupling in Weather, Climate, and Earth System Models: Challenges and Recent Progress

Geophysical models of the atmosphere and ocean invariably involve parameterizations. These represent two distinct areas: a) Subgrid processes which the model cannot (yet) resolve, due to its discrete resolution, and b) sources in the equation, due to radiation for example. Hence coupling between these physics parameterizations and the resolved fluid dynamics and also between the dynamics of the different fluids in the system (air and water) is necessary. This coupling is an important aspect of geophysical models. However, often model development is strictly segregated into either physics or dynamics. Hence, this area has many more unanswered questions than in-depth understanding. Furthermore, recent developments in the design of dynamical cores (significant increase of resolution, move to non-hydrostatic equation sets etc), extended process physics (prognostic micro physics, 3D turbulence, non-vertical radiation etc) and predicted future changes of the computational infrastructure (Exascale with its need for task parallelism, data locality and asynchronous time stepping for example) is adding even more complexity and new questions.

Gross, Markus↗
DOE OSTI2017

Predicting the severity of spurious “double ITCZ” problem in CMIP5 coupled models from AMIP simulations [Tropical versus extratropical origins of the spurious 'double ITCZ' in coupled climate models]

The severity of the double Intertropical Convergence Zone (DI) problem in climate models can be measured by a tropical precipitation asymmetry index (PAI), indicating whether tropical precipitation favors the Northern Hemisphere or the Southern Hemisphere. Examination of 19 Coupled Model Intercomparison Project phase 5 models reveals that the PAI is tightly linked to the tropical sea surface temperature (SST) bias. As one of the factors determining the SST bias, the asymmetry of tropical net surface heat flux in Atmospheric Model Intercomparison Project (AMIP) simulations is identified as a skillful predictor of the PAI change from an AMIP to a coupled simulation, with an intermodel correlation of 0.90. Using tropical top-of-atmosphere (TOA) fluxes, the correlations are lower but still strong. However, the extratropical asymmetries of surface and TOA fluxes in AMIP simulations cannot serve as useful predictors of the PAI change. Furthermore, this study suggests that the largest source of the DI bias is from the tropics and from atmospheric models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Simultaneous observations of traveling convection vortices: Ionosphere-thermosphere coupling: M-I-T COUPLING OF TCV

We present simultaneous observations of magnetosphere-ionosphere-thermosphere coupling over Svalbard during a traveling convection vortex (TCV) event. Various spaceborne and ground-based instruments made coordinated measurements, including magnetometers, particle detectors, an all-sky camera, European Incoherent Scatter (EISCAT) Svalbard Radar, Super Dual Auroral Radar Network (SuperDARN), and SCANning Doppler Imager (SCANDI). The instruments recorded TCVs associated with a sudden change in solar wind dynamic pressure. The data display typical features of TCVs including vortical ionospheric convection patterns seen by the ground magnetometers and SuperDARN radars and auroral precipitation near the cusp observed by the all-sky camera. Simultaneously, electron and ion temperature enhancements with corresponding density increase from soft precipitation are also observed by the EISCAT Svalbard Radar. The ground magnetometers also detected electromagnetic ion cyclotron waves at the approximate time of the TCV arrival. This implies that they were generated by a temperature anisotropy resulting from a compression on the dayside magnetosphere. SCANDI data show a divergence in thermospheric winds during the TCVs, presumably due to thermospheric heating associated with the current closure linked to a field-aligned current system generated by the TCVs. We conclude that solar wind pressure impulse-related transient phenomena can affect even the upper atmospheric dynamics via current systems established by a magnetosphere-ionosphere-thermosphere coupling process.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Machine learning coupled multi-scale modeling for redox flow batteries

The reaction distribution in macro or device-scale has been studied for redox flow batteries. The reaction distribution on electrode pore-scale structure however is not well understood, lacking especially on how the reaction distribution on the pore-scale may impact the overall performance of a flow battery. This study introduces for the first time a framework of a multi-scale model that provides understanding of the relationship between the pore-scale electrode structure reaction and the device-scale electrochemical reaction uniformity within the flow battery. A reduced order model is constructed based on 128 pore-scale simulations, which provide a quantitative relationship between the battery operation conditions (inlet velocity, current density, inlet concentration) and the surface reaction uniformity for the pore-scale sample. The multi-scale framework upscales this pore-scale surface reaction uniformity to device-scale combined uniformity. Based on the multi-scale model, a time-varying optimization of the inlet velocity is established, leading to significant reduction on pump power consumption with targeted surface reaction uniformity. The multi-scale model establishes the critical link between the micro-structure of a flow battery component and its performance at the macro-scale, therefore providing rationale for further operational or material optimization.

flow batteries, machine learning, multi-scale mode↗