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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Computationally simple, analytic, closed form solution of the Coulomb self-interaction problem in Kohn–Sham density functional theory

We have developed and tested in terms of atomic calculations an exact, analytic and computationally simple procedure for determining the functional derivative of the exchange energy with respect to the density in the implementation of the Kohn–Sham formulation of density functional theory (KS-DFT), providing an analytic, closed-form solution of the self-interaction problem in KS-DFT. We demonstrate the efficacy of our method through ground-state calculations of the exchange potential and energy for atomic He and Be atoms, and comparisons with experiment and the results obtained within the optimized effective potential (OEP) method.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Computer-aided design of stability enhanced nicotinamide cofactor biomimetics for cell-free biocatalysis

Cell-free biocatalysis (CFB) is an efficient and environmentally friendly method to synthesize molecules such as pharmaceuticals, biochemicals, and biofuels through the in vitro use of enzyme cascades. These enzymes often require redox cofactors to drive chemical reactions. Natural redox cofactors (NAD(P)H) are expensive to isolate, motivating synthetic nicotinamide cofactor biomimetics (NCBs) as a cost-effective solution. A select handful of NCBs have been identified as potential NAD(P)H alternatives with comparable or improved redox capabilities, however, they display a tendency to degrade in common buffers. In this study, a library of 132 NCB candidates is systematically generated, over 85% of which have not been characterized in the literature, to expand the diversity of currently explored NCBs. The decomposition mechanism of NCBs in phosphate is evaluated using density functional theory (DFT), revealing protonation at the nicotinamide C5 position as a reporter of cofactor stability. Based on this result, we trained a linear regression model on DFT calculated descriptors to predict NCB stability in phosphate buffer, achieving mean absolute error (MAE) and root mean squared error (RMSE) values within computational accuracy. Analysis of key atomic descriptors and qualitative trends in our dataset informed the design of novel NCB candidates we propose with optimized stability. This work enables researchers to predict the relative stability of NCBs before synthesis, thereby streamlining the process to make CFB more affordable and viable at industry scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Microscopic nuclear mass table with high-performance computing

We overview the methodology behind the large-scale mass table calculations based on the nuclear density functional theory (DFT) with Skyrme energy density functionals (EDFs). The calculations employing massively parallel computers are done in a large configuration space of an axially deformed harmonic oscillator. Nuclear mass tables tabulating global nuclear properties such as binding energies, radii, shape deformations, and pairing gaps are obtained for several Skyrme EDFs augmented by a mixed-type pairing functional, using an approximate particle number projection before variation. Specialty visualization tools have been developed to analyze the results. As an illustrative example of our current capabilities, we show some results for a wide range of even-even nuclei with Z ≤ 120 and N ≤ 300.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Discovery and annotation of small proteins using genomics, proteomics and computational approaches

Small proteins (10 200 amino acids aa in length) encoded by short open reading frames (sORF) play important regulatory roles in various biological processes, including tumor progression, stress response, flowering, and hormone signaling. However, ab initio discovery of small proteins has been relatively overlooked. Recent advances in deep transcriptome sequencing make it possible to efficiently identify sORFs at the genome level. In this study, we obtained 2.6 million expressed sequence tag (EST) reads from Populus deltoides leaf transcriptome and reconstructed full-length transcripts from the EST sequences. We identified an initial set of 12,852 sORFs encoding proteins of 10 200 aa in length. Three computational approaches were then used to enrich for bona fide protein-coding sORFs from the initial sORF set: (1) codingpotential prediction, (2) evolutionary conservation between P. deltoides and other plant species, and (3) gene family clustering within P. deltoides. As a result, a high-confidence sORF candidate set containing 1469 genes was obtained. Analysis of the protein domains, non-protein-coding RNA motifs, sequence length distribution, and protein mass spectrometry data supported this high-confidence sORF set. In the high-confidence sORF candidate set, known protein domains were identified in 1282 genes (higher-confidence sORF candidate set), out of which 611 genes, designated as highest-confidence candidate sORF set, were supported by proteomics data. Of the 611 highest-confidence candidate sORF genes, 56 were new to the current Populus genome annotation. This study not only demonstrates that there are potential sORF candidates to be annotated in sequenced genomes, but also presents an efficient strategy for discovery of sORFs in species with no genome annotation yet available.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2011

Combining dynamical decoupling with fault-tolerant quantum computation

We study how dynamical decoupling (DD) pulse sequences can improve the reliability of quantum computers. We prove upper bounds on the accuracy of DD-protected quantum gates and derive sufficient conditions for DD-protected gates to outperform unprotected gates. Under suitable conditions, fault-tolerant quantum circuits constructed from DD-protected gates can tolerate stronger noise and have a lower overhead cost than fault-tolerant circuits constructed from unprotected gates. Our accuracy estimates depend on the dynamics of the bath that couples to the quantum computer and can be expressed either in terms of the operator norm of the bath's Hamiltonian or in terms of the power spectrum of bath correlations; we explain in particular how the performance of recursively generated concatenated pulse sequences can be analyzed from either viewpoint. Our results apply to Hamiltonian noise models with limited spatial correlations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Accurate and Scalable O(N) Algorithm for First-Principles Molecular-Dynamics Computations on Large Parallel Computers

We present the first truly scalable first-principles molecular dynamics algorithm with O(N) complexity and controllable accuracy, capable of simulating systems with finite band gaps of sizes that were previously impossible with this degree of accuracy. By avoiding global communications, we provide a practical computational scheme capable of extreme scalability. Accuracy is controlled by the mesh spacing of the finite difference discretization, the size of the localization regions in which the electronic wave functions are confined, and a cutoff beyond which the components of the overlap matrix can be omitted when computing selected elements of its inverse. We demonstrate the algorithm's excellent parallel scaling for up to 101 952 atoms on 23 328 processors, with a wall-clock time of the order of 1 min per molecular dynamics time step and numerical error on the forces of less than 7x10 -4 Ha/Bohr.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Computing Edge States without Hard Truncation

We present a numerical method which accurately computes the discrete spectrum and associated bound states of semi-infinite Hamiltonians which model electronic “edge” states localized at boundaries of one- and two-dimensional crystalline materials. The problem is nontrivial since arbitrarily large finite “hard” (Dirichlet) truncations of the Hamiltonian in the infinite bulk direction tend to produce spurious bound states partially supported at the truncation. Our method, which overcomes this difficulty, is to compute the Green's function of the semi-infinite Hamiltonian by imposing an appropriate boundary condition in the bulk direction; then, the spectral data is recovered via Riesz projection. We demonstrate our method's effectiveness by studies of edge states at a graphene zig-zag edge in the presence of defects modeled both by a discrete tight-binding model and a continuum PDE model under finite difference discretization. Our method may also be used to study states localized at domain wall-type edges in one- and two-dimensional materials where the edge Hamiltonian is infinite in both directions; we demonstrate this for the case of a tight-binding model of distinct honeycomb structures joined along a zig-zag edge. Here, we expect our method to be useful for designing novel devices based on precise wave-guiding by edge states.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Demonstration of the rodeo algorithm on a quantum computer

The rodeo algorithm is an efficient algorithm for eigenstate preparation and eigenvalue estimation for any observable on a quantum computer. This makes it a promising tool for studying the spectrum and structure of atomic nuclei as well as other fields of quantum many-body physics. The only requirement is that the initial state has sufficient overlap probability with the desired eigenstate. While it is exponentially faster than well-known algorithms such as phase estimation and adiabatic evolution for eigenstate preparation, it has yet to be implemented on an actual quantum device. In this work, we apply the rodeo algorithm to determine the energy levels of a random one-qubit Hamiltonian, resulting in a relative error of 0.08% using mid-circuit measurements on the IBM Q device Casablanca. This surpasses the accuracy of directly-prepared eigenvector expectation values using the same quantum device. We take advantage of the high-accuracy energy determination and use the Hellmann-Feynman theorem to compute eigenvector expectation values for a different random one-qubit observable. For the Hellmann-Feynman calculations, we find a relative error of 0.7%. Here, we conclude by discussing possible future applications of the rodeo algorithm for multi-qubit Hamiltonians.

algorithm↗
DOE OSTI2018

Extending Moore's Law via Computationally Error Tolerant Computing.

Dennard scaling has ended. Lowering the voltage supply (V dd ) to sub-volt levels causes intermittent losses in signal integrity, rendering further scaling (down) no longer acceptable as a means to lower the power required by a processor core. However, it is possible to correct the occasional errors caused due to lower V dd in an efficient manner and effectively lower power. By deploying the right amount and kind of redundancy, we can strike a balance between overhead incurred in achieving reliability and energy savings realized by permitting lower V dd . One promising approach is the Redundant Residue Number System (RRNS) representation. Unlike other error correcting codes, RRNS has the important property of being closed under addition, subtraction and multiplication, thus enabling computational error correction at a fraction of an overhead compared to conventional approaches. We use the RRNS scheme to design a Computationally-Redundant, Energy-Efficient core, including the microarchitecture, Instruction Set Architecture (ISA) and RRNS centered algorithms. Finally, from the simulation results, this RRNS system can reduce the energy-delay-product by about 3× for multiplication intensive workloads and by about 2× in general, when compared to a non-error-correcting binary core.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Cosmic reionization on computers: the faint end of the galaxy luminosity function

Using numerical cosmological simulations completed under the “Cosmic Reionization On Computers” project, I explore theoretical predictions for the faint end of the galaxy UV luminosity functions at z≳6. A commonly used Schechter function approximation with the magnitude cut at M{sub cut}∼−13 provides a reasonable fit to the actual luminosity function of simulated galaxies. When the Schechter functional form is forced on the luminosity functions from the simulations, the magnitude cut M{sub cut} is found to vary between −12 and −14 with a mild redshift dependence. An analytical model of reionization from Madau et al., as used by Robertson et al., provides a good description of the simulated results, which can be improved even further by adding two physically motivated modifications to the original Madau et al. equation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Performing an allreduce operation on a plurality of compute nodes of a parallel computer

Methods, apparatus, and products are disclosed for performing an allreduce operation on a plurality of compute nodes of a parallel computer, each node including at least two processing cores, that include: performing, for each node, a local reduction operation using allreduce contribution data for the cores of that node, yielding, for each node, a local reduction result for one or more representative cores for that node; establishing one or more logical rings among the nodes, each logical ring including only one of the representative cores from each node; performing, for each logical ring, a global allreduce operation using the local reduction result for the representative cores included in that logical ring, yielding a global allreduce result for each representative core included in that logical ring; and performing, for each node, a local broadcast operation using the global allreduce results for each representative core on that node.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Performing an allreduce operation on a plurality of compute nodes of a parallel computer

Methods, apparatus, and products are disclosed for performing an allreduce operation on a plurality of compute nodes of a parallel computer, each node including at least two processing cores, that include: establishing, for each node, a plurality of logical rings, each ring including a different set of at least one core on that node, each ring including the cores on at least two of the nodes; iteratively for each node: assigning each core of that node to one of the rings established for that node to which the core has not previously been assigned, and performing, for each ring for that node, a global allreduce operation using contribution data for the cores assigned to that ring or any global allreduce results from previous global allreduce operations, yielding current global allreduce results for each core; and performing, for each node, a local allreduce operation using the global allreduce results.

97 MATHEMATICS AND COMPUTING↗