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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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DOE OSTI2014

Transition properties from the Hermitian formulation of the coupled cluster polarization propagator

Theory of one-electron transition density matrices has been formulated within the time-independent coupled cluster method for the polarization propagator [R. Moszynski, P. S. Żuchowski, and B. Jeziorski, Coll. Czech. Chem. Commun. 70, 1109 (2005)]. Working expressions have been obtained and implemented with the coupled cluster method limited to single, double, and linear triple excitations (CC3). Selected dipole and quadrupole transition probabilities of the alkali earth atoms, computed with the new transition density matrices are compared to the experimental data. Good agreement between theory and experiment is found. The results obtained with the new approach are of the same quality as the results obtained with the linear response coupled cluster theory. The one-electron density matrices for the ground state in the CC3 approximation have also been implemented. The dipole moments for a few representative diatomic molecules have been computed with several variants of the new approach, and the results are discussed to choose the approximation with the best balance between the accuracy and computational efficiency.

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

The electroluminescence mechanism of Er³⁺ in different silicon oxide and silicon nitride environments

Rare earth doped metal-oxide-semiconductor (MOS) structures are of great interest for Si-based light emission. However, several physical limitations make it difficult to achieve the performance of light emitters based on compound semiconductors. To address this point, in this work the electroluminescence (EL) excitation and quenching mechanism of Er-implanted MOS structures with different designs of the dielectric stack are investigated. The devices usually consist of an injection layer made of SiO₂ and an Er-implanted layer made of SiO₂, Si-rich SiO₂, silicon nitride, or Si-rich silicon nitride. All structures implanted with Er show intense EL around 1540 nm with EL power efficiencies in the order of 2 × 10⁻³ (for SiO₂:Er) or 2 × 10⁻⁴(all other matrices) for lower current densities. The EL is excited by the impact of hot electrons with an excitation cross section in the range of 0.5–1.5 × 10⁻¹⁵cm⁻². Whereas the fraction of potentially excitable Er ions in SiO₂ can reach values up to 50%, five times lower values were observed for other matrices. The decrease of the EL decay time for devices with Si-rich SiO₂ or Si nitride compared to SiO₂ as host matrix implies an increase of the number of defects adding additional non-radiative de-excitation paths for Er³⁺. For all investigated devices, EL quenching cross sections in the 10⁻²⁰ cm² range and charge-to-breakdown values in the range of 1–10 C cm⁻² were measured. For the present design with a SiO₂ acceleration layer, thickness reduction and the use of different host matrices did not improve the EL power efficiency or the operation lifetime, but strongly lowered the operation voltage needed to achieve intense EL.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Conformers, infrared spectrum, UV-induced photochemistry, and near-IR-induced generation of two rare conformers of matrix-isolated phenylglycine

The conformational space of α-phenylglycine (PG) have been investigated theoretically at both the DFT/B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) levels of approximation. Seventeen different minima were found on the investigated potential energy surfaces, which are characterized by different dominant intramolecular interactions: type I conformers are stabilized by hydrogen bonds of the type N–H···O=C, type II by a strong O–H···N hydrogen bond, type III by weak N–H···O–H hydrogen bonds, and type IV by a C=O···H–C contact. The calculations indicate also that entropic effects are relevant in determining the equilibrium populations of the conformers of PG in the gas phase, in particular in the case of conformers of type II, where the strong intramolecular O–H···N hydrogen bond considerably diminishes entropy by reducing the conformational mobility of the molecule. In consonance with the relative energies of the conformers and barriers for conformational interconversion, only 3 conformers of PG were observed for the compound isolated in cryogenic Ar, Xe, and N{sub 2} matrices: the conformational ground state (ICa), and forms ICc and IITa. All other significantly populated conformers existing in the gas phase prior to deposition convert either to conformer ICa or to conformer ICc during matrix deposition. The experimental observation of ICc had never been achieved hitherto. Narrowband near-IR irradiation of the first overtone of νOH vibrational mode of ICa and ICc in nitrogen matrices (at 6910 and 6930 cm{sup −1}, respectively) led to selective generation of two additional conformers of high-energy, ITc and ITa, respectively, which were also observed experimentally for the first time. In addition, these experiments also provided the key information for the detailed vibrational characterization of the 3 conformers initially present in the matrices. On the other hand, UV irradiation (λ = 255 nm) of PG isolated in a xenon matrix revealed that PG undergoes facile photofragmentation through two photochemical pathways that are favored for different initial conformations of the reactant: (a) decarboxylation, leading to CO{sub 2} plus benzylamine (the dominant photofragmentation channel in PG cis-COOH conformers ICa and ICc) and (b) decarbonylation, with generation of CO plus benzonitrile, H{sub 2}O and H{sub 2} (prevalent in the case of the trans-COOH conformer, IITa)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Atomistic simulation of graphene-based polymer nanocomposites

Polymer/graphene nanostructured systems are hybrid materials which have attracted great attention the last years both for scientific and technological reasons. In the present work atomistic Molecular Dynamics simulations are performed for the study of graphene-based polymer nanocomposites composed of pristine, hydrogenated and carboxylated graphene sheets dispersed in polar (PEO) and nonpolar (PE) short polymer matrices (i.e., matrices containing chains of low molecular weight). Our focus is twofold; the one is the study of the structural and dynamical properties of short polymer chains and the way that they are affected by functionalized graphene sheets while the other is the effect of the polymer matrices on the behavior of graphene sheets.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Using a pruned, nondirect product basis in conjunction with the multi-configuration time-dependent Hartree (MCTDH) method

In this paper, we propose a pruned, nondirect product multi-configuration time dependent Hartree (MCTDH) method for solving the Schrödinger equation. MCTDH uses optimized 1D basis functions, called single particle functions, but the size of the standard direct product MCTDH basis scales exponentially with D, the number of coordinates. We compare the pruned approach to standard MCTDH calculations for basis sizes small enough that the latter are possible and demonstrate that pruning the basis reduces the CPU cost of computing vibrational energy levels of acetonitrile (D = 12) by more than two orders of magnitude. Using the pruned method, it is possible to do calculations with larger bases, for which the cost of standard MCTDH calculations is prohibitive. Pruning the basis complicates the evaluation of matrix-vector products. In this paper, they are done term by term for a sum-of-products Hamiltonian. When no attempt is made to exploit the fact that matrices representing some of the factors of a term are identity matrices, one needs only to carefully constrain indices. In this paper, we develop new ideas that make it possible to further reduce the CPU time by exploiting identity matrices.

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

Evaluation of two-particle properties within finite-temperature self-consistent one-particle Green’s function methods: Theory and application to GW and GF2

One-particle Green’s function methods can model molecular and solid spectra at zero or non-zero temperatures. One-particle Green’s functions directly provide electronic energies and one-particle properties, such as dipole moment. However, the evaluation of two-particle properties, such as $\langle$S 2 $\rangle$ and $\langle$N 2 $\rangle$, can be challenging because they require a solution of the computationally expensive Bethe–Salpeter equation to find two-particle Green’s functions. We demonstrate that the solution of the Bethe–Salpeter equation can be completely avoided. Applying the thermodynamic Hellmann–Feynman theorem to self-consistent one-particle Green’s function methods, we derive expressions for two-particle density matrices in a general case and provide explicit expressions for GF2 and GW methods. Such density matrices can be decomposed into an antisymmetrized product of correlated one-electron density matrices and the two-particle electronic cumulant of the density matrix. Cumulant expressions reveal a deviation from ensemble representability for GW, explaining its known deficiencies. We analyze the temperature dependence of $\langle$S 2 $\rangle$ and $\langle$N 2 $\rangle$ for a set of small closed-shell systems. Interestingly, both GF2 and GW show a non-zero spin contamination and a non-zero fluctuation of the number of particles for closed-shell systems at the zero-temperature limit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Real-world CMB lensing quadratic estimator power spectrum response

I describe a method to estimate response matrices of Cosmic Microwave Background (CMB) lensing power spectra estimators to the true sky power under realistic conditions. Applicable to all lensing reconstruction pipelines based on quadratic estimators (QE), it uses a small number of Gaussian CMB Monte-Carlos and specially designed QE's in order to obtain sufficiently accurate matrices with little computational effort. This method may be used to improve the modelling of CMB lensing band-powers by incorporating at least some of the non-idealities encountered in CMB lensing reconstruction. These non-idealities always include masking, and often inhomogeneous filtering, either in the harmonic domain or pixel space. I obtain these matrices for Planck latest lensing reconstructions, and then show that the residual couplings induced by masking explain very well the residual multiplicative bias seen on the Planck simulations, removing the need for an empirical correction.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Analysis of non-diffuse characteristics of the seismic noise field in southern California based on correlations of neighbouring frequencies

Non-diffuse characteristics of the ambient seismic noise wavefield recorded at 154 broad-band stations in southern California are analysed by computing the correlation matrix of power spectral values at neighbouring frequencies. The similarities of the derived correlation matrices are compared by choosing a different reference station at a time. The data recorded by the different stations are classified into five groups using a hierarchical clustering algorithm based on the similarity of the correlation matrices. Stations belonging to different groups are clustered spatially in the Los Angeles basin, mountains and regions farther from the coast. The deviations from diffuse wavefield in the correlation matrices of representative stations from the five groups are inverted for dominant cross-frequency components. These are used to derive power spectral ratios of non-diffuse noise and fully diffuse noise. The similarity maps for different reference stations and the inverted cross-frequency components provide information on properties of the noise sources and propagation/scattering characteristics in the different regions.

58 GEOSCIENCES↗
DOE OSTI2022

Computational properties of finite PNmatrices

Abstract Recent compositionality results in logic have highlighted the advantages of enlarging the traditional notion of logical matrix semantics, namely by incorporating non-determinism and partiality. Still, several important properties which are known to be computable for finite logical matrices have not been studied in the wider context of partial non-deterministic matrices (PNmatrices). In this paper, we study how incorporating non-determinism and/or partiality in logical matrices impacts on the computational properties of some natural problems regarding their induced logics and concretely their sets of theorems. We show that, while for some of these problems there is no relevant computational impact, there are problems whose computational complexity increases and still other problems that simply become undecidable. In particular, we show that the problem of checking whether the logics characterized by two finite PNmatrices have the same set of theorems is not decidable. This undecidability result explores the connection between PNmatrices and term-DAG-automata, where the universality problem is known to be undecidable. This link also motivates a final contribution, in the form of a pumping-like lemma, which can be used, in some cases, to show that a given logic cannot be characterized by a finite PNmatrix.

Filipe, Pedro↗
DOE OSTI2020

Polaritons and excitons: Hamiltonian design for enhanced coherence

The primary questions motivating this report are: Are there ways to increase coherence and delocalization of excitation among many molecules at moderate electronic coupling strength? Coherent delocalization of excitation in disordered molecular systems is studied using numerical calculations. The results are relevant to molecular excitons, polaritons, and make connections to classical phase oscillator synchronization. In particular, it is hypothesized that it is not only the magnitude of electronic coupling relative to the standard deviation of energetic disorder that decides the limits of coherence, but that the structure of the Hamiltonian—connections between sites (or molecules) made by electronic coupling—is a significant design parameter. Inspired by synchronization phenomena in analogous systems of phase oscillators, some properties of graphs that define the structure of different Hamiltonian matrices are explored. The report focuses on eigenvalues and ensemble density matrices of various structured, random matrices. Some reasons for the special delocalization properties and robustness of polaritons in the single-excitation subspace (the star graph) are discussed. The key result of this report is that, for some classes of Hamiltonian matrix structure, coherent delocalization is not easily defeated by energy disorder, even when the electronic coupling is small compared to disorder.

Science & Technology - Other Topics↗
DOE OSTI2019

Extension of the eigenstate thermalization hypothesis to nonequilibrium steady states

We extend the notion of the eigenstate thermalization hypothesis (ETH) to open quantum systems governed by the Gorini-Kossakowski-Lindblad-Sudarshan (GKLS) master equation. We present evidence that the eigenstates of nonequilibrium steady-state (NESS) density matrices obey a generalization of ETH in boundary-driven systems when the bulk Hamiltonian is nonintegrable, just as eigenstates of Gibbs density matrices are conjectured to do in equilibrium. Furthermore, this generalized ETH, which we call NESS ETH, can be used to obtain representative pure states that reproduce the expectation values of few-body operators in the NESS. The density matrices of these representative pure states can be further interpreted as weak solutions of the GKLS master equation. Additionally, we explore the validity and breakdown of NESS-ETH in the presence of symmetries, integrability, and many-body localization in the bulk Hamiltonian.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Partial time-reversal transformation and entanglement negativity in fermionic systems

The partial transpose of density matrices in many-body quantum systems, in which one takes the transpose only for a subsystem of the full Hilbert space, has been recognized as a useful tool to diagnose quantum entanglement. It can be used, for example, to define the (logarithmic) negativity. For fermionic systems, it has been known that the partial transpose of Gaussian fermionic density matrices is not Gaussian. In this work, we propose to use partial time-reversal transformation to define (an analog of) the entanglement negativity and related quantities. We demonstrate, for the symmetry-protected topological phase realized in the Kitaev chain, the conventional definition of the partial transpose (and hence the entanglement negativity) fails to capture the formation of the edge Majorana fermions, while the partial time reversal computes the quantum dimension of the Majorana fermions. Furthermore, we show that the partial time reversal of fermionic density matrices is Gaussian and can be computed efficiently. Various results (both numerical and analytical) for the entanglement negativity using the partial time reversal are presented for (1+1)-dimensional conformal field theories, and also for fermionic disordered systems (random single phases).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Bell inequalities in 2-2 scattering

We consider Bell inequalities in 2-2 scattering of photons, gravitons, fermions, and pions. We choose measurement settings that give maximum Bell violation for maximally entangled states and calculate the relevant Bell inequalities for these processes. For photon scattering at low energies, quantum electrodynamics exhibits Bell violation for all scattering angles except for a small transverse region. This leads to a fine-tuning problem. Incorporating a light axion/axionlike particle removes the fine-tuning problem and constrains the axion-coupling–axion-mass parameters. Allowing for graviton exchange and demanding Bell violation in photon scattering, we find that the weak-gravity conjecture is satisfied. Quantum gravity effects on axion coupling is discussed. For 2-2 graviton scattering, we find that CEMZ bounds allow for, at most, small Bell violations. Restriction on the Weinberg angle is found by demanding Bell violation in Bhabha scattering. We use recent $S$-matrix bootstrap data for pions and photons to study the Bell parameter in the space of allowed $S$-matrices. In the photon case, we study the Bell parameters as a function of energy and find support for the effective field theory observations. We discuss Bell parameter for pion $S$-matrices, which are qutrits. For pions, we find that there is a minimization of a suitable Bell parameter for $S$-matrices which exhibit Regge behavior.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2010

Positive-parity excited states of the nucleon in quenched lattice QCD

Positive-parity spin-(1/2) excitations of the nucleon are explored in lattice QCD. The variational method is used in this investigation and several correlation matrices are employed. As our focus is on the utility and methodology of the variational approach, we work in the quenched approximation to QCD. Various sweeps of Gaussian fermion-field smearing are applied at the source and at the sink of {chi}{sub 1{chi}1} and {chi}{sub 1{chi}2} correlation functions to obtain a large basis of operators. Using several different approaches for constructing basis interpolators, we demonstrate how improving the basis can split what otherwise might be interpreted as a single state into multiple eigenstates. Consistency of the extracted excited energy states are explored over various dimensions of the correlation matrices. The use of large correlation matrices is emphasized for the reliable extraction of the excited eigenstates of QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

From deep TLS validation to ensembles of atomic models built from elemental motions. II. Analysis of TLS refinement results by explicit interpretation

TLS modelling was developed by Schomaker and Trueblood to describe atomic displacement parameters through concerted (rigid-body) harmonic motions of an atomic group [Schomaker & Trueblood (1968), Acta Cryst. B24, 63–76]. The results of a TLS refinement are T, L and S matrices that provide individual anisotropic atomic displacement parameters (ADPs) for all atoms belonging to the group. These ADPs can be calculated analytically using a formula that relates the elements of the TLS matrices to atomic parameters. Alternatively, ADPs can be obtained numerically from the parameters of concerted atomic motions corresponding to the TLS matrices. Both procedures are expected to produce the same ADP values and therefore can be used to assess the results of TLS refinement. Here, the implementation of this approach in PHENIX is described and several illustrations, including the use of all models from the PDB that have been subjected to TLS refinement, are provided.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

GCoD: Graph Convolutional Network Acceleration via Dedicated Algorithm and Accelerator Co-Design

Graph Convolutional Networks (GCNs) have emerged as the state-of-the-art graph learning model. However, it remains notoriously challenging to inference GCNs over large graph datasets, limiting their application to large real-world graphs and hindering the exploration of deeper and more sophisticated GCN graphs. This is because real-world graphs can be extremely large and sparse. Furthermore, the node degree of GCNs tends to follow the power-law distribution and therefore have highly irregular adjacency matrices, resulting in prohibitive inefficiencies in both data processing and movement and thus substantially limiting the achievable GCN acceleration efficiency. To this end, this paper proposes the first GCN algorithm and accelerator Co-Design framework dubbed GCoD which can largely alleviate the aforementioned GCN irregularity and boost GCNs' inference efficiency. Specifically, on the algorithm level, GCoD integrates a divide and conquer GCN training strategy that polarizes the graphs to be either denser or sparser in local neighborhoods without compromising the model accuracy, resulting in graph adjacency matrices that (mostly) have merely two levels of workload and enjoys largely enhanced regularity and thus ease of acceleration. On the hardware level, we further develop a dedicated two-pronged accelerator with a separated engine to process each of the aforementioned workloads, further boosting the overall utilization and acceleration efficiency. Extensive experiments and ablation studies validate that our GCoD consistently outperforms state-of-the-art designs in terms of accelerator efficiency while maintaining or even improving the task accuracy. Additionally, we visualize GCoD trained graph adjacency matrices to better understand its advantages. All codes and pre-trained models will be released upon acceptance.

You, Haoran↗
DOE OSTI2024

Impact of Reordering on the LU Factorization Performance of Bordered Block-Diagonal Sparse Matrix

Power engineers rely on computer-based simulation tools to assess grid performance and ensure security. At the core of these tools are solvers for sparse linear equations. When transformed into a bordered block-diagonal (BBD) structure, part of the sparse linear equation solving can be parallelized. This work focuses on using the Schur-complement-based method for LU factorization on BBD matrices, specifically, Jacobian matrices from large-scale systems. Our findings show that the natural ordering method outperforms the default ordering method in computational performance for each block of the BBD matrix. This observation is validated using synthetic 25k-bus and 70k-bus cases, showing a speedup of up to 38% when using natural ordering without permutation. Additionally, the impact of the number of partitions is studied, and the result shows that computational performance improves with more, smaller partitions in the BBD matrices.

BBD matrix↗
DOE OSTI2016

FatMan vs. LittleBoy: Scaling Up Linear Algebraic Operations in Scale-Out Data Platforms

Linear algebraic operations such as matrix manipulations form the kernel of many machine learning and other crucial algorithms. Scaling up as well as scaling out such algorithms are highly desirable to enable efficient processing over millions of data points. To this end, we present a matrix manipulation approach to effectively scale-up each node in a scale-out data parallel platform such as Apache Spark. Specifically, we enable hardware acceleration for matrix multiplications in a distributed Spark setup without user intervention. Our approach supports both dense and sparse distributed matrices, and provides flexible control of acceleration by matrix density. We demonstrate the benefit of our approach for generalized matrix multiplication operations over large matrices with up to four billion elements. To connect the effectiveness of our approach with machine learning applications, we performed Gramian matrix computation via generalized matrix multiplications. Our experiments show that our approach achieves more than 2× performance speed-up, and up to 96.1% computation improvement, compared to a state of the art Spark MLlib for dense matrices.

97 MATHEMATICS AND COMPUTING↗