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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Accurate and efficient description of interacting carriers in quantum nanostructures by selected configuration interaction and perturbation theory

In this paper, we present a method to accurately and efficiently calculate many-body states of interacting carriers in quantum nanostructures based on a combination of iterative selection of configurations and perturbation theory. This method enables investigations of large excitonic complexes and multielectron systems with near full configuration interaction accuracy, even though only a small subspace of the full many-body Hilbert space is sampled, thus saving orders of magnitudes in computational resources. Important advantages of this method are that the convergence is controlled by a single parameter, the threshold, and that ground and excited states can be treated on an equal footing. On the example of InAsP nanowire quantum dots described using a million-atom tight-binding approach, we demonstrate the extreme efficiency of the method by numerical studies of large excitonic complexes filling up to the fourth electronic shell. We find that the method generally converges fast as a function of the threshold, profiting from a significant acceleration due to the perturbative corrections. The role of the choice of single-particle basis states is discussed. It is found that the algorithm converges faster in the Hartree-Fock basis only for highly charged systems, where Coulomb repulsion dominates. Finally, based on the observation that second-order perturbative energy corrections only depend on off-diagonal elements of the many-body Hamiltonian, we present a way to accurately calculate many-body states that requires only a relatively small number of Coulomb matrix elements.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Arbitrary Low-Dimensional Film Transfer Enabled by GeO 2 Release Layer

Low-dimensional materials show great promise for enhanced computing and sensing performance in mission-relevant environments. However, integrating low-dimensional materials into conventional electronics remains a challenge. Here, we demonstrate a novel transfer method by which low-dimensional materials and their heterostructures can be transferred onto any arbitrary substrate. Our method relies on a water soluble GeO 2 substrate from which lowdimensional materials are transferred without significant perturbation. We apply the method to transfer a working electronic device based on a low-dimensional material. Process developments are achieved to enable the fabrication and transfer of a working electronic device, including the growth of high-k dielectric on GeO 2 by atomic layer deposition and inserting an indium diffusion barrier into the device gate stack. This work supports Sandia’s heterogeneous integration strategy to broaden the implementation of low-dimensional films and their devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Factorial growth at low orders in perturbative QCD: control over truncation uncertainties

A method, known as “minimal renormalon subtraction”, relates the factorial growth of a perturbative series (in QCD) to the power p of a power correction Λ p /Q p . (Λ is the QCD scale, Q some hard scale.) Here, the derivation is simplified and generalized to any p , more than one such correction, and cases with anomalous dimensions. Strikingly, the well-known factorial growth is seen to emerge already at low or medium orders, as a consequence of constraints on the Q dependence from the renormalization group. The effectiveness of the method is studied with the gluonic energy between a static quark and static antiquark (the “static energy”). Truncation uncertainties are found to be under control after next-to-leading order, despite the small exponent of the power correction ( p = 1) and associated rapid growth seen in the first four coefficients of the perturbative series.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Comparison of Artificial Compressibility Methods for Coupled Laminar Fluid Flow and Heat Transfer

Artificial compressibility (AC) methods for incompressible flows perturb the mass continuity equation by the time derivative of the pressure field to achieve direct coupling between pressure and velocity without the need for a projection method. Several variations of the original AC method have been proposed (e.g., the entropically damped artificial compressibility [EDAC] method) that can, in some scenarios, improve on the original model. In this paper, we methodically compare the results of the original AC model and the EDAC model for both steady-state and transient problems with coupling between the momentum and energy equations. We demonstrate that the EDAC model and the AC model yield similar numerical results, and the EDAC model is 10%-20% faster than the AC model for a given problem.

Oz, Furkan [ORNL] (ORCID:0000000265831724)↗
DOE OSTI2020

Solving gyrokinetic systems with higher-order time dependence

We discuss theoretical and numerical aspects of gyrokinetics as a Lagrangian field theory when the field perturbation is introduced into the symplectic part. A consequence is that the field equations and particle equations of motion in general depend on the time derivatives of the field. The most well-known example is when the parallel vector potential is introduced as a perturbation, where a time derivative of the field arises only in the equations of motion, so an explicit equation for the fields may still be written. We will consider the conceptually more problematic case where the time-dependent fields appear in both the field equations and equations of motion, but where the additional term in the field equations is formally small. The conceptual issues were described by Burby (J. Plasma Phys., vol. 82 (3), 2016, 905820304): these terms lead to apparent additional degrees of freedom to the problem, so that the electric field now requires an initial condition, which is not required in low-frequency (Darwin) Vlasov–Maxwell equations. Also, the small terms in the Euler–Lagrange equations are a singular perturbation, and these two issues are interlinked. For well-behaved problems the apparent additional degrees of freedom are spurious, and the physically relevant solution may be directly identified. Because we needed to assume that the system is well behaved for small perturbations when deriving gyrokinetic theory, we must continue to assume that when solving it, and the physical solutions are thus the regular ones. The spurious nature of the singular degrees of freedom may also be seen by changing coordinate systems so the varying field appears only in the Hamiltonian. We then describe how methods appropriate for singular perturbation theory may be used to solve these asymptotic equations numerically. We then describe a proof-of-principle implementation of these methods for an electrostatic strong-flow gyrokinetic system; two basic test cases are presented to illustrate code functionality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory

We have previously proposed the MPCC static embedding framework for quantum chemistry that self-consistently couples a high-level coupled cluster (CC) treatment of the fragment (active region) with a lower level, Møller–Plesset perturbation treatment of the environment. Our initial implementation was limited to single and double (SD) substitutions, with CCSD for the fragment and first-order perturbative SD amplitudes for the environment. Here, we extend the MPCC embedding treatment to triple substitutions, which is essential for achieving chemical accuracy in energy differences. To this end, we employ a CCSDT solver for the fragment subsystem. For the environment subsystem, we construct a perturbative estimate of the triples amplitudes, explicitly accounting for feedback from all fragment amplitudes. The resulting approach is denoted MPCCSDT(pt). We further introduce a more complete formulation in which feedback from the environment amplitudes to the fragment amplitudes is also included. This scheme involves an iterative treatment of the environment triples amplitudes and is denoted MPCCSDT(it). In addition, we assess the accuracy of the previously proposed low-level method by introducing a modified low-level approach that incorporates a lowest-order treatment of selected long-range effects, including spin fluctuations and charge polarization. All resulting approaches may be viewed as post-CCSD(T) methods. We therefore consider test cases for which CCSD(T) exhibits substantial deviations from CCSDT. These include (i) single- and triple-bond stretching in F 2 and N 2 , (ii) bond dissociation energies of selected molecules from the W4-11 dataset, and (iii) total atomization energies of transition metal hydrides. Our results demonstrate that inclusion of triples amplitudes at the fragment level alone is insufficient; a perturbative treatment of the environment triples amplitudes is required. For many energy-difference applications, feedback from the environment triples amplitudes to the fragment amplitudes is not essential, but it does play a role in the very challenging CoH and FeH molecules. A very interesting finding from our study is that in some challenging cases, we need an improved (second-order) perturbative method for the SD amplitudes, going beyond the first-order one used in our earlier work. In conclusion, considering both cost and accuracy, the MP2CCSDT(pt) model is the most promising for future applications among the candidates considered here.

Shee, Avijit [University of California, Berkeley, ↗
DOE OSTI2021

Equation-of-Motion Coupled-Cluster Cumulant Green’s Function for Excited States and X-ray Spectra

Green’s function methods within many-body perturbation theory provide a general framework for treating electronic correlations in excited states and spectra. Conventional methods using the Dyson equation or the cumulant expansion are typically based on the GW self-energy approximation. In order to extend this approximation in molecular systems, a non-perturbative real-time coupled-cluster cumulant Green’s function approach has been introduced, where the cumulant is obtained as the solution to a set of coupled first order, non-linear differential equations. This approach naturally includes non-linear corrections to conventional cumulant Green’s function techniques where the cumulant is linear in the GW self-energy. The method yields the spectral function associated with the core Green’s function, which is directly related to the x-ray photoemission spectra (XPS) of molecular systems. The approach also yields very good results for binding energies and satellite excitations. The x-ray absorption spectrum (XAS) is then obtained as a convolution of the core spectral function and an effective one-body absorption spectrum. Here this approach is extended to include the full coupled-cluster-singles (CCS) core Green’s function by including the complete form of the non-linear contributions to the cumulant as well as all single, double, and triple cluster excitations in the CC amplitude equations. This approach naturally builds in orthogonality and shake-up effects analogous to those in the Mahan-Noizeres-de Dominicis edge singularity corrections that enhance the XAS near the edge. Themethod is illustrated for the XPS and XAS of NH 3 .

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

Sensitivity of magnetic islands in permanent magnet stellarators using the gradient and Hessian methods

Stellarator plasmas are known to be very sensitive to perturbations in the magnetic field. The permanent magnet stellarator was in part developed as a solution to high machining tolerances placed on the shape properties of electromagnetic coils in traditional stellarators. However, as a consequence of this high sensitivity to the field structure, sensitivities of permanent magnet stellarator plasmas to perturbations of permanent magnet properties must necessarily be well-understood. The gradient and Hessian matrix methods have been previously demonstrated to be useful sensitivity analysis methods for modular coils. We apply these two methods to the study of island width sensitivities in both the MUSE and PM4STELL permanent magnet stellarator projects. These sensitivity methods were used to determine the relative impacts of permanent magnet parameter perturbations on island widths in the vacuum field approximation of both stellarator equilibria. The square of resonant magnetic field perturbation is used here as a proxy for island width. In particular, gradients of magnetizations of individual magnets were examined in MUSE, as well as gradients of magnet group displacements informed by device design. Three different forms of permanent magnet magnetization perturbations are investigated for MUSE, and the flux surface response to perturbations is demonstrated. The Hessian matrix method is applied to PM4STELL, illustrating the sensitivity of dominant island widths to displacements of toroidal wedge structures. These methods allow for selective direction of experimental resources toward regions of heightened sensitivity, while constraints on less impactful permanent magnet parameters can be relaxed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Physics-informed Estimation of the Covariance Matrix for Various Neutron Spectra

A method for estimating covariance matrices which capture the uncertainties in calculated reactor spectra has been developed. This method is based on perturbing the parameters of a physics-based analytic model fitted to a calculated spectrum. The covariance of the perturbed analytic spectra imposes energy-dependent correlations due to the physics of the neutron processes in the reactor, i.e., a fission component, a 1/E down-scatting component, and a thermal Maxwellian component. An analytic model is developed which is shown to produce good fits to several reactor environments. The covariance matrices produced via this method are then used as the prior spectrum in STAYSL least squares spectrum adjustment where it is combined with integral metrics, such as activation measurements, to produce a high-fidelity neutron spectrum characterization. It was concluded that the methodology showed agreeable results for the ACRR free-field spectrum adjustment in STAYSL resulting in a 𝜒 2 value of 2.21 (per degree of freedom), but further work is needed to describe scattering and interface regions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Detailed comparison of renormalization scale-setting procedures based on the principle of maximum conformality

The Principle of Maximum Conformality (PMC), which generalizes the conventional Gell-Mann-Low method for scale-setting in perturbative QED to non-Abelian QCD, provides a rigorous method for achieving unambiguous scheme-independent, fixed-order predictions for physical observables consistent with the principles of the renormalization group. In addition to the original multi-scale-setting approach (PMCm), two variations of the PMC have been proposed to deal with ambiguities associated with the uncalculated higher order terms in the pQCD series, i.e. the single-scale-setting approach (PMCs) and the procedures based on ``intrinsic conformality" (PMC ∞ ). In this paper, we will give a detailed comparison of these PMC approaches by comparing their predictions for three important quantities R e+e– , R τ , and $Γ(H→b\bar{b}$) up to four-loop pQCD corrections. The PMCs approach determines an overall effective running coupling α s (Q) by the recursive use of the renormalization group equation, whose argument Q represents the actual momentum flow of the process. Our numerical results show that the PMCs method, which involves a somewhat simpler analysis, can serve as a reliable substitute for the full multi-scale PMCm method, and that it leads to more precise pQCD predictions with small residual scale dependence.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Recent Developments in the General Atomic and Molecular Electronic Structure System

A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented. These features include fragmentation methods like the fragment molecular orbital, effective fragment potential and effective fragment molecular orbital methods, hybrid MPI/OpenMP approaches to Hartree-Fock and resolution of the identity second order perturbation theory. Many new coupled cluster theory methods have been implemented in GAMESS, as have multiple levels of density functional/tight binding theory. The role of accelerators, especially graphical processing units, is discussed in the context of the new features of LibCChem, as is the associated problem of power consumption as the power of computers increases dramatically. The process by which a complex program suite like GAMESS is maintained and developed is considered. Future developments are briefly summarized.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Renormalized quark masses using gradient flow

We propose a new and simple method for determining the renormalized quark masses from lattice simulations. Renormalized quark masses are an important input to many phenomenological applications, including searching and modeling physics beyond the Standard Model. The nonperturbative renormalization is performed using gradient flow combined with the short-flow-time expansion that is improved by renormalization group (RG) running to match to the $\overline{MS}$ scheme. Implementing the RG running perturbatively, we demonstrate this method works reliably at least up to the charm-quark mass and exhibits an easily attainable “windowing condition.” Using RBC/UKQCD’s (2+1)-flavor Shamir domain-wall fermion ensembles with Iwasaki gauge action, we find 𝑚 $\overline{MS}$ 𝑠⁡ (𝜇 = 2 GeV) = 89⁢(3) MeV and 𝑚 $\overline{MS}$ 𝑐 ⁡(𝜇 = 3 GeV) = 972⁢(16) MeV. These results predict the scale-independent ratio 𝑚 𝑐 /𝑚 𝑠 = 12.1⁢(4). Generalization to other observables is possible, providing an efficient approach to determine nonperturbatively renormalized fermionic observables like form factors or bag parameters from lattice simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Reactive particle-tracking solutions to a benchmark problem on heavy metal cycling in lake sediments

Geochemical systems are known to exhibit highly variable spatiotemporal behavior. This may be observed both in non-smooth concentration curves in space for a single sampling time and also in variability between samples taken from the same location at different times. However, most models that are designed to simulate these systems provide only single-solution smooth curves and fail to capture the noise and variability seen in the data. We apply a recently developed reactive particle-tracking method to a system that displays highly complex geochemical behavior. When the method is made to most closely resemble a corresponding Eulerian method, in its unperturbed form, we see near-exact match between solutions of the two models. More importantly, we consider two approaches for perturbing the model and find that the spatially-perturbed condition is able to capture a greater degree of the variability present in the data. This method of perturbation is a task to which particle methods are uniquely suited and Eulerian models are not well-suited. Additionally, because of the nature of the algorithm, noisy spatial gradients can be highly resolved by a large number of mobile particles, and this incurs negligible computational cost, as compared to expensive chemistry calculations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Microstrata

Abstract Microstrata are the non-extremal analogues of superstrata: they are smooth, non-extremal (non-BPS) solitonic solutions to IIB supergravity whose deep-throat limits approximate black holes. Using perturbation theory and numerical methods, we construct families of solutions using a consistent truncation to three-dimensional supergravity. The most general families presented here involve two continuous parameters, or amplitudes, and four quantized parameters that set the angular momenta and energy levels. Our solutions are asymptotic to the vacuum of the D1-D5 system: AdS 3 ×S 3 × 𝕋 4 . Using holography, we show that the they are dual to multi-particle states in the D1-D5 CFT involving a large number of mutually non-BPS supergravitons and we determine the anomalous dimensions of these states from the binding energies in supergravity. These binding energies are uniformly negative and depend non-linearly on the amplitudes of the states. In one family of solutions, smoothness restricts some of the fields to lie on a special locus of the parameter space. Using precision holography we show that this special locus can be identified with the multi-particle states constructed via the standard OPE of the single-particle constituents. Our numerical analysis shows that microstrata are robust at large amplitudes and the solutions can be obtained to very high precision.

Physics↗
DOE OSTI2023

CSPlib: A performance portable parallel software toolkit for analyzing complex kinetic mechanisms

Computational singular perturbation (CSP) is a method to analyze dynamical systems. It targets the decoupling of fast and slow dynamics using an alternate linear expansion of the right-hand side of the governing equations based on eigenanalysis of the associated Jacobian matrix. This representation facilitates diagnostic analysis, detection and control of stiffness, and the development of simplified models. For this work, we have implemented CSP in a C++ open-source library CSPlib using the Kokkos parallel programming model to address portability across diverse heterogeneous computing platforms, i.e., multi/many-core CPUs and GPUs. We describe the CSPlib implementation and present its computational performance across different computing platforms using several test problems. Specifically, we test the CSPlib performance for a constant pressure ignition reactor model on different architectures, including IBM Power 9, Intel Xeon Skylake, and NVIDIA V100 GPU. The size of the chemical kinetic mechanism is varied in these tests. As expected, the Jacobian matrix evaluation, the eigensolution of the Jacobian matrix, and matrix inversion are the most expensive computational tasks. When considering the higher throughput characteristic of GPUs, GPUs performs better for small matrices with higher occupancy rate. CPUs gain more advantages from the higher performance of well-tuned and optimized linear algebra libraries such as OpenBLAS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Optimization of nonlinear turbulence in stellarators

We present new stellarator equilibria that have been optimized for reduced turbulent transport using nonlinear gyrokinetic simulations within the optimization loop. The optimization routine involves coupling the pseudo-spectral GPU-native gyrokinetic code GX with the stellarator equilibrium and optimization code DESC . Since using GX allows for fast nonlinear simulations, we directly optimize for reduced nonlinear heat fluxes. To handle the noisy heat flux traces returned by these simulations, we employ the simultaneous perturbation stochastic approximation (SPSA) method that only uses two objective function evaluations for a simple estimate of the gradient. We show several examples that optimize for both reduced heat fluxes and good quasi-symmetry as a proxy for low neoclassical transport. Finally, we run full transport simulations using the T3D stellarator transport code to evaluate the changes in the macroscopic profiles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

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↗