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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Maximum Principle for General Controlled Systems Driven by Fractional Brownian Motions

We obtain a maximum principle for stochastic control problem of general controlled stochastic differential systems driven by fractional Brownian motions (of Hurst parameter H>1/2). This maximum principle specifies a system of equations that the optimal control must satisfy (necessary condition for the optimal control). This system of equations consists of a backward stochastic differential equation driven by both fractional Brownian motions and the corresponding underlying standard Brownian motions. In addition to this backward equation, the maximum principle also involves the Malliavin derivatives. Our approach is to use conditioning and Malliavin calculus. To arrive at our maximum principle we need to develop some new results of stochastic analysis of the controlled systems driven by fractional Brownian motions via fractional calculus. Our approach of conditioning and Malliavin calculus is also applied to classical system driven by standard Brownian motions while the controller has only partial information. As a straightforward consequence, the classical maximum principle is also deduced in this more natural and simpler way.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Averaging and Linear Programming in Some Singularly Perturbed Problems of Optimal Control

The paper aims at the development of an apparatus for analysis and construction of near optimal solutions of singularly perturbed (SP) optimal controls problems (that is, problems of optimal control of SP systems) considered on the infinite time horizon. We mostly focus on problems with time discounting criteria but a possibility of the extension of results to periodic optimization problems is discussed as well. Our consideration is based on earlier results on averaging of SP control systems and on linear programming formulations of optimal control problems. The idea that we exploit is to first asymptotically approximate a given problem of optimal control of the SP system by a certain averaged optimal control problem, then reformulate this averaged problem as an infinite-dimensional linear programming (LP) problem, and then approximate the latter by semi-infinite LP problems. We show that the optimal solution of these semi-infinite LP problems and their duals (that can be found with the help of a modification of an available LP software) allow one to construct near optimal controls of the SP system. We demonstrate the construction with two numerical examples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Quantum field as a quantum cellular automaton: The Dirac free evolution in one dimension

We present a quantum cellular automaton model in one space-dimension which has the Dirac equation as emergent. This model, a discrete-time and causal unitary evolution of a lattice of quantum systems, is derived from the assumptions of homogeneity, parity and time-reversal invariance. The comparison between the automaton and the Dirac evolutions is rigorously set as a discrimination problem between unitary channels. We derive an exact lower bound for the probability of error in the discrimination as an explicit function of the mass, the number and the momentum of the particles, and the duration of the evolution. Computing this bound with experimentally achievable values, we see that in that regime the QCA model cannot be discriminated from the usual Dirac evolution. Finally, we show that the evolution of one-particle states with narrow-band in momentum can be efficiently simulated by a dispersive differential equation for any regime. This analysis allows for a comparison with the dynamics of wave-packets as it is described by the usual Dirac equation. This paper is a first step in exploring the idea that quantum field theory could be grounded on a more fundamental quantum cellular automaton model and that physical dynamics could emerge from quantum information processing. In this framework, the discretization is a central ingredient and not only a tool for performing non-perturbative calculation as in lattice gauge theory. The automaton model, endowed with a precise notion of local observables and a full probabilistic interpretation, could lead to a coherent unification of a hypothetical discrete Planck scale with the usual Fermi scale of high-energy physics. - Highlights: • The free Dirac field in one space dimension as a quantum cellular automaton. • Large scale limit of the automaton and the emergence of the Dirac equation. • Dispersive differential equation for the evolution of smooth states on the automaton. • Optimal discrimination between the automaton evolution and the Dirac equation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Optimal control methods for rapidly time-varying Hamiltonians

In this article, we develop a numerical method to find optimal control pulses that accounts for the separation of timescales between the variation of the input control fields and the applied Hamiltonian. In traditional numerical optimization methods, these timescales are treated as being the same. While this approximation has had much success, in applications where the input controls are filtered substantially or mixed with a fast carrier, the resulting optimized pulses have little relation to the applied physical fields. Our technique remains numerically efficient in that the dimension of our search space is only dependent on the variation of the input control fields, while our simulation of the quantum evolution is accurate on the timescale of the fast variation in the applied Hamiltonian.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo

Multideterminant wavefunctions, while having a long history in quantum chemistry, are increasingly being used in highly accurate quantum Monte Carlo calculations. Since the accuracy of QMC is ultimately limited by the quality of the trial wavefunction, multi-Slater determinants wavefunctions offer an attractive alternative to Slater-Jastrow and more sophisticated wavefunction ansatz for several reasons. They can be efficiently calculated, straightforwardly optimized, and systematically improved by increasing the number of included determinants. In spite of their potential, however, the convergence properties of multi-Slater determinant wavefunctions with respect to orbital set choice and excited determinant selection are poorly understood, which hinders the application of these wavefunctions to large systems and solids. In this paper, by performing QMC calculations on the equilibrium and stretched carbon dimer, we find that convergence of the recovered correlation energy with respect to number of determinants can depend quite strongly on basis set and determinant selection methods, especially where there is strong correlation. We demonstrate that properly chosen orbital sets and determinant selection techniques from quantum chemistry methods can dramatically reduce the required number of determinants (and thus the computational cost) to reach a given accuracy, which we argue shows clear need for an automatic QMC-only method for selecting determinants and generating optimal orbital sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

The fundamental downscaling limit of field effect transistors

We predict that within next 15 years a fundamental down-scaling limit for CMOS technology and other Field-Effect Transistors (FETs) will be reached. Specifically, we show that at room temperatures all FETs, irrespective of their channel material, will start experiencing unacceptable level of thermally induced errors around 5-nm gate lengths. These findings were confirmed by performing quantum mechanical transport simulations for a variety of 6-, 5-, and 4-nm gate length Si devices, optimized to satisfy high-performance logic specifications by ITRS. Different channel materials and wafer/channel orientations have also been studied; it is found that altering channel-source-drain materials achieves only insignificant increase in switching energy, which overall cannot sufficiently delay the approaching downscaling limit. Alternative possibilities are discussed to continue the increase of logic element densities for room temperature operation below the said limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Study of self-compliance behaviors and internal filament characteristics in intrinsic SiO{sub x}-based resistive switching memory

Self-compliance characteristics and reliability optimization are investigated in intrinsic unipolar silicon oxide (SiO{sub x})-based resistive switching (RS) memory using TiW/SiO{sub x}/TiW device structures. The program window (difference between SET voltage and RESET voltage) is dependent on external series resistance, demonstrating that the SET process is due to a voltage-triggered mechanism. The program window has been optimized for program/erase disturbance immunity and reliability for circuit-level applications. The SET and RESET transitions have also been characterized using a dynamic conductivity method, which distinguishes the self-compliance behavior due to an internal series resistance effect (filament) in SiO{sub x}-based RS memory. By using a conceptual “filament/resistive gap (GAP)” model of the conductive filament and a proton exchange model with appropriate assumptions, the internal filament resistance and GAP resistance can be estimated for high- and low-resistance states (HRS and LRS), and are found to be independent of external series resistance. Our experimental results not only provide insights into potential reliability issues but also help to clarify the switching mechanisms and device operating characteristics of SiO{sub x}-based RS memory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

TU-F-18C-02: Increasing Amorphous Selenium Thickness in Direct Conversion Flat-Panel Imagers for Contrast-Enhanced Dual-Energy Breast Imaging

Purpose: Contrast-enhanced (CE) breast imaging using iodinated contrast agents requires imaging with x-ray spectra at energies greater than those used in mammography. Optimizing amorphous selenium (a-Se) flat panel imagers (FPI) for this higher energy range may increase lesion conspicuity. Methods: We compare imaging performance of a conventional FPI with 200 μm a-Se conversion layer to a prototype FPI with 300 μm a-Se layer. Both detectors are evaluated in a Siemens MAMMOMAT Inspiration prototype digital breast tomosynthesis (DBT) system using low-energy (W/Rh 28 kVp) and high-energy (W/Cu 49 kVp) x-ray spectra. Detectability of iodinated lesions in dual-energy images is evaluated using an iodine contrast phantom. Effects of beam obliquity are investigated in projection and reconstructed images using different reconstruction methods. The ideal observer signal-to-noise ratio is used as a figure-of-merit to predict the optimal a-Se thickness for CE lesion detectability without compromising conventional full-field digital mammography (FFDM) and DBT performance. Results: Increasing a-Se thickness from 200 μm to 300 μm preserves imaging performance at typical mammographic energies (e.g. W/Rh 28 kVp), and improves the detective quantum efficiency (DQE) for high energy (W/Cu 49 kVp) by 30%. While the more penetrating high-energy x-ray photons increase geometric blur due to beam obliquity in the FPI with thicker a-Se layer, the effect on lesion detectability in FBP reconstructions is negligible due to the reconstruction filters employed. Ideal observer SNR for CE objects shows improvements in in-plane detectability with increasing a-Se thicknesses, though small lesion detectability begins to degrade in oblique projections for a-Se thickness above 500 μm. Conclusion: Increasing a-Se thickness in direct conversion FPI from 200 μm to 300 μm improves lesion detectability in CE breast imaging with virtually no cost to conventional FFDM and DBT. This work was partially supported by a research grant from Siemens Healthcare.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

The FMO-DFTB Method

Although the fragment molecular orbital (FMO) method enables electronic structure calculations with near-linear scaling behavior with respect to system size, the computational cost of ab initio methods typically employed in conjunction with FMO is still prohibitive for routine calculations of very large systems or long timescale molecular dynamics simulations. We, therefore, combined the FMO and density-functional tight-binding (DFTB) method, which is one of the emerging semi-empirical quantum chemical methods, and have demonstrated that FMO-DFTB is capable of performing geometry optimizations for systems containing up to one million atoms using limited computational resources. In this chapter, we will review the basics of the DFTB method first before introducing FMO-DFTB, focusing on the relationship with density functional theory and other FMO methodologies. We also demonstrate the latest scalings of FMO-DFTB2 and DFTB3 using three-dimensional water clusters, showing that the most favorable scaling is O(N1.16). Applications of FMO-DFTB to various systems are briefly summarized, and an outlook to future applications is provided.

Nishimoto, Yoshio↗
DOE OSTI2015

Inconsistent Investment and Consumption Problems

In a traditional Black–Scholes market we develop a verification theorem for a general class of investment and consumption problems where the standard dynamic programming principle does not hold. The theorem is an extension of the standard Hamilton–Jacobi–Bellman equation in the form of a system of non-linear differential equations. We derive the optimal investment and consumption strategy for a mean-variance investor without pre-commitment endowed with labor income. In the case of constant risk aversion it turns out that the optimal amount of money to invest in stocks is independent of wealth. The optimal consumption strategy is given as a deterministic bang-bang strategy. In order to have a more realistic model we allow the risk aversion to be time and state dependent. Of special interest is the case were the risk aversion is inversely proportional to present wealth plus the financial value of future labor income net of consumption. Using the verification theorem we give a detailed analysis of this problem. It turns out that the optimal amount of money to invest in stocks is given by a linear function of wealth plus the financial value of future labor income net of consumption. The optimal consumption strategy is again given as a deterministic bang-bang strategy. We also calculate, for a general time and state dependent risk aversion function, the optimal investment and consumption strategy for a mean-standard deviation investor without pre-commitment. In that case, it turns out that it is optimal to take no risk at all.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Remarks on Hierarchic Control for a Linearized Micropolar Fluids System in Moving Domains

We study a Stackelberg strategy subject to the evolutionary linearized micropolar fluids equations in domains with moving boundaries, considering a Nash multi-objective equilibrium (non necessarily cooperative) for the “follower players” (as is called in the economy field) and an optimal problem for the leader player with approximate controllability objective. We will obtain the following main results: the existence and uniqueness of Nash equilibrium and its characterization, the approximate controllability of the linearized micropolar system with respect to the leader control and the existence and uniqueness of the Stackelberg–Nash problem, where the optimality system for the leader is given.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Homological stabilizer codes

In this paper we define homological stabilizer codes on qubits which encompass codes such as Kitaev's toric code and the topological color codes. These codes are defined solely by the graphs they reside on. This feature allows us to use properties of topological graph theory to determine the graphs which are suitable as homological stabilizer codes. We then show that all toric codes are equivalent to homological stabilizer codes on 4-valent graphs. We show that the topological color codes and toric codes correspond to two distinct classes of graphs. We define the notion of label set equivalencies and show that under a small set of constraints the only homological stabilizer codes without local logical operators are equivalent to Kitaev's toric code or to the topological color codes. - Highlights: Black-Right-Pointing-Pointer We show that Kitaev's toric codes are equivalent to homological stabilizer codes on 4-valent graphs. Black-Right-Pointing-Pointer We show that toric codes and color codes correspond to homological stabilizer codes on distinct graphs. Black-Right-Pointing-Pointer We find and classify all 2D homological stabilizer codes. Black-Right-Pointing-Pointer We find optimal codes among the homological stabilizer codes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Sparse-grid, reduced-basis Bayesian inversion: Nonaffine-parametric nonlinear equations

We extend the reduced basis (RB) accelerated Bayesian inversion methods for affine-parametric, linear operator equations which are considered in [16,17] to non-affine, nonlinear parametric operator equations. We generalize the analysis of sparsity of parametric forward solution maps in [20] and of Bayesian inversion in [48,49] to the fully discrete setting, including Petrov–Galerkin high-fidelity (“HiFi”) discretization of the forward maps. We develop adaptive, stochastic collocation based reduction methods for the efficient computation of reduced bases on the parametric solution manifold. The nonaffinity and nonlinearity with respect to (w.r.t.) the distributed, uncertain parameters and the unknown solution is collocated; specifically, by the so-called Empirical Interpolation Method (EIM). For the corresponding Bayesian inversion problems, computational efficiency is enhanced in two ways: first, expectations w.r.t. the posterior are computed by adaptive quadratures with dimension-independent convergence rates proposed in [49]; the present work generalizes [49] to account for the impact of the PG discretization in the forward maps on the convergence rates of the Quantities of Interest (QoI for short). Second, we propose to perform the Bayesian estimation only w.r.t. a parsimonious, RB approximation of the posterior density. Based on the approximation results in [49], the infinite-dimensional parametric, deterministic forward map and operator admit N-term RB and EIM approximations which converge at rates which depend only on the sparsity of the parametric forward map. In several numerical experiments, the proposed algorithms exhibit dimension-independent convergence rates which equal, at least, the currently known rate estimates for N-term approximation. We propose to accelerate Bayesian estimation by first offline construction of reduced basis surrogates of the Bayesian posterior density. The parsimonious surrogates can then be employed for online data assimilation and for Bayesian estimation. They also open a perspective for optimal experimental design.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Two novel bipolar hosts based on 1,2,4-triazole derivatives for highly efficient red phosphorescent OLEDs showing a small efficiency roll-off

Achieving high efficiency and small efficiency roll-off simultaneously for red phosphorescent organic light-emitting diodes (PhOLEDs) is still a challenge, which is largely related to the host material used in device fabrication. In this wok, we designed and synthesized two novel bipolar host materials, termed 2Cz-TAZ-2Cz and 3Cz-TAZ-3Cz in which 1,2,4-triazole was introduced at the C-2 and C-3 positions of 9-phenylcarbazole, respectively. The materials' photophysical properties were studied in detail.. It was found that 2Cz-TAZ-2Cz and 3Cz-TAZ-3Cz possess excellent thermal stability with thermal decomposition temperature (Td) of 457 and 432 °C, respectively, and that 2Cz-TAZ-2Cz has a better bipolar carrier transport compared to the typical host 4, 4'-bis(9H-carbazole-9-yl)-biphenyl (CBP). Based on the excellent performance of these materials, red phosphorescent OLEDs with 2Cz-TAZ-2Cz and 3Cz-TAZ-3Cz as hosts and bis(1-phenylisoquinoline)(acetylacetonate)iridium (III) (Ir(piq) 2 acac) as emitter were fabricated. The optimized 2Cz-TAZ-2Cz -based device achieved a high maximum current efficiency and external quantum efficiency (EQE) of 12.4 cd/A and 16.60%, respectively. Moreover, this device also exhibits a small efficiency roll-off, i.e., the EQE is lowered by only 12.0% and 29.4% at a brightness of 1000 cd/m 2 and 10,000 cd/m 2 , respectively, which is superior to CBP-based device, indicating a potential far-reaching application.

42 ENGINEERING↗
DOE OSTI2020

A Generalized Variational Principle with Applications to Excited State Mean Field Theory

We present a generalization of the variational principle that is compatible with any Hamiltonian eigenstate that can be specified uniquely by a list of properties. This variational principle appears to be compatible with a wide range of electronic structure methods, including mean field theory, density functional theory, multireference theory, and quantum Monte Carlo. Like the standard variational principle, this generalized variational principle amounts to the optimization of a nonlinear function that, in the limit of an arbitrarily flexible wave function, has the desired Hamiltonian eigenstate as its global minimum. Unlike the standard variational principle, it can target excited states and select individual states in cases of degeneracy or near-degeneracy. As an initial demonstration of how this approach can be useful in practice, we employ it to improve the optimization efficiency of excited state mean field theory by an order of magnitude. With this improved optimization, we are able to demonstrate that the accuracy of the corresponding second-order perturbation theory rivals that of singles-and-doubles equation-of-motion coupled cluster in a substantially broader set of molecules than could be explored by our previous optimization methodology.

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

Bioexcitons by Design: How Do We Get There?

Biological pigment-protein complexes (PPCs) exhibit a remarkable ability to tune the optical properties of biological excitons (bioexcitons) through specific pigment-protein interactions. While such fine-tuning allows natural systems (e.g., photosynthetic proteins) to carry out their native functions with near-optimal performance, native function itself is often suboptimal for applications such as biofuel production or quantum technology development. Furthermore, this perspective offers a look at near-term prospects for the rational reoptimization of PPC bioexcitons for new functions using site-directed mutagenesis. The primary focus is on the "structure-spectrum" challenge of understanding the relationships between structural features and spectroscopic properties. While recent examples demonstrate that site-directed mutagenesis can be used to tune nearly all key bioexciton parameters (e.g., site energies, inter-pigment couplings, and electronic-vibrational interactions), critical challenges remain before we achieve truly rational design of bioexciton properties.

09 BIOMASS FUELS↗
DOE OSTI2014

Speeding up local correlation methods

We present two techniques that can substantially speed up the local correlation methods. The first one allows one to avoid the expensive transformation of the electron-repulsion integrals from atomic orbitals to virtual space. The second one introduces an algorithm for the residual equations in the local perturbative treatment that, in contrast to the standard scheme, does not require holding the amplitudes or residuals in memory. It is shown that even an interpreter-based implementation of the proposed algorithm in the context of local MP2 method is faster and requires less memory than the highly optimized variants of conventional algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Multicaloric effect in bi-layer multiferroic composites

The multicaloric effect was theoretically proposed in 2012 and, despite numerous follow up studies, the effect still awaits experimental confirmation. The main limitation is the fact that the multicaloric effect is only observed at a temperature equal to the transition temperature of the magnetic and electric phases coexisting within a multiferroic (MF) (i.e., T ≈ T{sub c}{sup m} ≈ T{sub c}{sup e}). Such condition is hard to fulfill in single phase MFs and a solution is to develop suitable composite MF materials. Here, we examine the multicaloric effect in a bi-layer laminated composite MF in order to determine the optimal design parameters for best caloric response. We show that magnetically induced multicaloric effect requires magnetic component of heat capacity smaller than that of the electric phase, while the layer thickness of the magnetic phase must be at least 5 times the thickness of the electric phase. The electrically induced multicaloric effect requires the magnetic layer to be 10% of the electric phase thickness, while its heat capacity must be larger than that of the electric phase. These selection rules are generally applicable to bulk as well as thin film MF composites for optimal multicaloric effect.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗