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At least 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Optimal Control of Evolution Mixed Variational Inclusions

Optimal control problems of primal and dual evolution mixed variational inclusions, in reflexive Banach spaces, are studied. The solvability analysis of the mixed state systems is established via duality principles. The optimality analysis is performed in terms of perturbation conjugate duality methods, and proximation penalty-duality algorithms to mixed optimality conditions are further presented. Applications to nonlinear diffusion constrained problems as well as quasistatic elastoviscoplastic bilateral contact problems exemplify the theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Optimal Control of Generalized Quasi-Variational Hemivariational Inequalities and Its Applications

The purpose of this paper is to study optimal control of generalized quasi-variational hemivariational inequalities involving multivalued mapping. Under some suitable conditions, we give existence results of the optimal control. We also consider the convergence behavior of the optimal control when the data for the underlying quasi-variational hemivariational inequalities is contaminated by some noise. In the last section, we give an example to illustrate our main results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

PSO algorithm enhanced with Lozi Chaotic Map - Tuning experiment

In this paper it is investigated the effect of tuning of control parameters of the Lozi Chaotic Map employed as a chaotic pseudo-random number generator for the particle swarm optimization algorithm. Three different benchmark functions are selected from the IEEE CEC 2013 competition benchmark set. The Lozi map is extensively tuned and the performance of PSO is evaluated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Non-equilibrium modeling of UV laser induced plasma on a copper target in the presence of Cu{sup 2+}

This work is a contribution to the understanding of UV laser ablation of a copper sample in the presence of Cu{sup 2+} species as well as electronic non-equilibrium in the laser induced plasma. This particular study extends a previous paper and develops a 1D hydrodynamic model to describe the behavior of the laser induced plume, including the thermal non-equilibrium between electrons and heavy particles. Incorporating the formation of doubly charged ions (Cu{sup 2+}) in such an approach has not been considered previously. We evaluate the effect of the presence of doubly ionized species on the characteristics of the plume, i.e., temperature, pressure, and expansion velocity, and on the material itself by evaluating the ablation depth and plasma shielding effects. This study evaluates the effects of the doubly charged species using a non-equilibrium hydrodynamic approach which comprises a contribution to the understanding of the governing processes of the interaction of ultraviolet nanosecond laser pulses with metals and the parameter optimization depending on the intended application.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Optimizing the critical temperature and superfluid density of a metal-superconductor bilayer

A promising path to realizing higher superconducting transition temperatures 𝑇 c is the strategic engineering of artificial heterostructures. For example, quantum materials could, in principle, be coupled with other materials to produce a more robust superconducting state. Here, in this work, we add numerical support to the hypothesis that a strongly interacting superconductor weakened by phase fluctuations can boost its 𝑇 c by hybridizing the system with a metal. Using determinant quantum Monte Carlo, we simulate a two-dimensional bilayer composed of an attractive Hubbard model and a metallic layer in two regimes of the interaction strength −|𝑈|. In the strongly interacting regime, we find that increasing the interlayer hybridization 𝑡 ⊥ results in a nonmonotonic enhancement of 𝑇 c , with an optimal value comparable to the maximum 𝑇 c observed in the single-layer attractive Hubbard model, confirming trends inferred from other approaches. In the intermediate coupling regime, when −|𝑈| is close to the value associated with the maximum 𝑇 c of the single-layer model, increasing 𝑡 ⊥ tends to decrease 𝑇 c , implying that the correlated layer was already optimally tuned. Importantly, we demonstrate that the mechanism behind these trends is related to enhancement in the superfluid stiffness, as was initially proposed by Kivelson [Phys. B: Condens. Matter 318, 61 (2002)].

Zhang, Yutan [Univ. of California, Davis, CA (Unit↗
DOE OSTI2015

An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units

Despite its importance, state-of-the-art algorithms for performing complete active space self-consistent field (CASSCF) computations have lagged far behind those for single reference methods. We develop an algorithm for the CASSCF orbital optimization that uses sparsity in the atomic orbital (AO) basis set to increase the applicability of CASSCF. Our implementation of this algorithm uses graphical processing units (GPUs) and has allowed us to perform CASSCF computations on molecular systems containing more than one thousand atoms. Additionally, we have implemented analytic gradients of the CASSCF energy; the gradients also benefit from GPU acceleration as well as sparsity in the AO basis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Hybridized Methods for Quantum Simulation in the Interaction Picture

Conventional methods of quantum simulation involve trade-offs that limit their applicability to specific contexts where their use is optimal. In particular, the interaction picture simulation has been found to provide substantial asymptotic advantages for some Hamiltonians, but incurs prohibitive constant factors and is incompatible with methods like qubitization. We provide a framework that allows different simulation methods to be hybridized and thereby improve performance for interaction picture simulations over known algorithms. These approaches show asymptotic improvements over the individual methods that comprise them and further make interaction picture simulation methods practical in the near term. Physical applications of these hybridized methods yield a gate complexity scaling as log 2 ⁡ Λ in the electric cutoff Λ for the Schwinger Model and independent of the electron density for collective neutrino oscillations, outperforming the scaling for all current algorithms with these parameters. For the general problem of Hamiltonian simulation subject to dynamical constraints, these methods yield a query complexity independent of the penalty parameter λ used to impose an energy cost on time-evolution into an unphysical subspace.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Optimization of SiV Defect Yield in Diamond Substrates

Color centers (defect complexes such as SiV) in diamond have shown potential in fields ranging from metrology, cybersecurity to quantum computation. Demonstrations in these fields have pushed the envelope of state-of-the-art operations – for example, single photon sources (SPS) making use of SiV centers in diamond for quantum key distribution have demonstrated all the requirements for SPS operation including: (1) stable operation with second correlation function <<1, (2) electrically driven single photon emission and (3) compatibility with frequenc y conversion to telecommunication frequencies. To-date, however, all these demonstrations have been on lab-scale one-off devices. The key question behind how to deterministically fabricate these devices, namely activation yield has been overlooked. For context, Si based semiconductor devices are hugely successful because we have a high activation yield for implanted dopants. This is not yet true for diamond color centers. As currently understood, the color center yield is dominated by a lack of vacancies in the immediate area of the implantation. We propose to optimize the activation yield of color center using a combination of (1) focused single ion implantation with in-situ detection to count the number of implanted Si ions and (2) localized point defect (vacancy) creation using a focused Li ion beam to improve the yield. These experiments build on the unique capabilities of the SNL nanoImplanter (nI) to produce focused ion beam with spatial resolution of < 10 nm of both Si and Li ions. This work will also leverage our world-leading single ion implantation and detection capabilities.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Quantum solver for single-impurity Anderson models with particle-hole symmetry

Quantum embedding methods, such as dynamical mean-field theory (DMFT), provide a powerful framework for investigating strongly correlated materials. A central computational bottleneck in DMFT is in solving the Anderson impurity model (AIM), whose exact solution is classically intractable for large bath sizes. In this work, we benchmark a quantum-classical hybrid solver tailored for particle-hole symmetric AIMs, using the variational quantum eigensolver to prepare the ground state of the model with shallow quantum circuits. The solver uses shallow quantum ansätze and one set of variational parameters to prepare the ground state and its particle and hole excitations, enabling the construction of the impurity Green’s function through a continued-fraction expansion. We evaluate the performance of this approach across a few bath sizes and interaction strengths under noisy, shot-limited conditions. We compare three optimization routines (COBYLA, Adam, and L-BFGS-B) in terms of convergence and fidelity, assess the benefits of estimating a quantum-computed moment correction to the variational energies, and benchmark the approach by comparing the density of states computed from the impurity Green’s function against that obtained using a classical pipeline. Our results demonstrate the feasibility of Green’s function construction on near-term devices and establish practical benchmarks for quantum impurity solvers embedded within self-consistent DMFT loops.

Karabin, Mariia [ORNL]↗
DOE OSTI2022

Quantum Orbital Minimization Method for Excited States Calculation on a Quantum Computer

Herein we propose a quantum-classical hybrid variational algorithm, the quantum orbital minimization method (qOMM), for obtaining the ground state and low-lying excited states of a Hermitian operator. Given parametrized ansatz circuits representing eigenstates, qOMM implements quantum circuits to represent the objective function in the orbital minimization method and adopts a classical optimizer to minimize the objective function with respect to the parameters in ansatz circuits. The objective function has an orthogonality constraint implicitly embedded, which allows qOMM to apply a different ansatz circuit to each input reference state. We carry out numerical simulations that seek to find excited states of H 2 , LiH, and a toy model consisting of four hydrogen atoms arranged in a square lattice in the STO-3G basis with UCCSD ansatz circuits. Comparing the numerical results with existing excited states methods, qOMM is less prone to getting stuck in local minima and can achieve convergence with more shallow ansatz circuits.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Exciton Transfer Between Extended Electronic States in Conjugated Inter-Polyelectrolyte Complexes

Artificial light harvesting, a process that involves converting sunlight into chemical potential energy, is considered to be a promising part of the overall solution to address urgent global energy challenges. Conjugated polyelectrolyte complexes (CPECs) are particularly attractive for this purpose due to their extended electronic states, tunable assembly thermodynamics, and sensitivity to their local environment. Importantly, ionically assembled complexes of conjugated polyelectrolytes can act as efficient donor-acceptor pairs for electronic energy transfer (EET). However, to be of use in material applications, we must understand how modifying the chemical structure of the CPE backbone alters the EET rate beyond spectral overlap considerations. In this report we investigate the dependence of the EET efficiency and rate on the electronic structure and excitonic wave function of the CPE backbone. To do so, we synthesized a series of alternating copolymers where the electronic states are systematically altered by introducing comonomers with electron withdrawing and electron-rich character while keeping the linear ionic charge density nearly fixed. We find evidence that the excitonic coupling may be significantly affected by the exciton delocalization radius, in accordance with analytical models based on the line-dipole approximation and quantum chemistry calculations. Our results imply that care should be taken when selecting CPE components for optimal CPEC EET. These results have implications for using CPECs as key components in water-based light-harvesting materials, either as standalone assemblies or as adsorbates on nanoparticles and thin films.

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

Highly efficient greenish-blue platinum-based phosphorescent organic light-emitting diodes on a high triplet energy platform

We have demonstrated high-efficiency greenish-blue phosphorescent organic light-emitting diodes (PHOLEDs) based on a dimesitylboryl-functionalized C^N chelate Pt(II) phosphor, Pt(m-Bptrz)(t-Bu-pytrz-Me). Using a high triplet energy platform and optimized double emissive zone device architecture results in greenish-blue PHOLEDs that exhibit an external quantum efficiency of 24.0% and a power efficiency of 55.8 lm/W. This record high performance is comparable with that of the state-of-the-art Ir-based sky-blue organic light-emitting diodes.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Simulative design and process optimization of the two-stage stretch-blow molding process

The total production costs of PET bottles are significantly affected by the costs of raw material. Approximately 70 % of the total costs are spent for the raw material. Therefore, stretch-blow molding industry intends to reduce the total production costs by an optimized material efficiency. However, there is often a trade-off between an optimized material efficiency and required product properties. Due to a multitude of complex boundary conditions, the design process of new stretch-blow molded products is still a challenging task and is often based on empirical knowledge. Application of current CAE-tools supports the design process by reducing development time and costs. This paper describes an approach to determine optimized preform geometry and corresponding process parameters iteratively. The wall thickness distribution and the local stretch ratios of the blown bottle are calculated in a three-dimensional process simulation. Thereby, the wall thickness distribution is correlated with an objective function and preform geometry as well as process parameters are varied by an optimization algorithm. Taking into account the correlation between material usage, process history and resulting product properties, integrative coupled simulation steps, e.g. structural analyses or barrier simulations, are performed. The approach is applied on a 0.5 liter PET bottle of Krones AG, Neutraubling, Germany. The investigations point out that the design process can be supported by applying this simulative optimization approach. In an optimization study the total bottle weight is reduced from 18.5 g to 15.5 g. The validation of the computed results is in progress.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

High thermoelectric potential of Bi{sub 2}Te{sub 3} alloyed GeTe-rich phases

In an attempt to reduce our reliance on fossil fuels, associated with severe environmental effects, the current research is focused on the identification of the thermoelectric potential of p-type (GeTe){sub 1−x}(Bi{sub 2}Te{sub 3}){sub x} alloys, with x values of up to 20%. Higher solubility limit of Bi{sub 2}Te{sub 3} in GeTe, than previously reported, was identified around ∼9%, extending the doping potential of GeTe by the Bi{sub 2}Te{sub 3} donor dopant, for an effective compensation of the high inherent hole concentration of GeTe toward thermoelectrically optimal values. Around the solubility limit of 9%, an electronic optimization resulted in an impressive maximal thermoelectric figure of merit, ZT, of ∼1.55 at ∼410 °C, which is one of the highest ever reported for any p-type GeTe-rich alloys. Beyond the solubility limit, a Fermi Level Pinning effect of stabilizing the Seebeck coefficient was observed in the x = 12%–17% range, leading to stabilization of the maximal ZTs over an extended temperature range; an effect that was associated with the potential of the governed highly symmetric Ge{sub 8}Bi{sub 2}Te{sub 11} and Ge{sub 4}Bi{sub 2}Te{sub 7} phases to create high valence band degeneracy with several bands and multiple hole pockets on the Fermi surface. At this compositional range, co-doping with additional dopants, creating shallow impurity levels (in contrast to the deep lying level created by Bi{sub 2}Te{sub 3}), was suggested for further electronic optimization of the thermoelectric properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Conductivity space isotherm behavior in quantum anomalous Hall devices

The quantum Hall effect (QHE) has enhanced accessibility to measure and disseminate electrical units, owed in part to the recently redefined International System of Units in 2019. Graphene remains one of the preferred options to realize the ohm despite the limitations of high magnetic fields to produce a robust QHE. Topological insulators, on the other hand, show promise in providing quantized resistance via the quantum anomalous Hall effect, a phenomenon that removes the need for magnetic fields during operation. To optimize future devices for metrological applications, it is important to gain a better understanding of magnetically doped topological insulators like Cr-doped bismuth antimony telluride. The application of differential conductivity space analyses offers a more sensitive way to analyze the data and distinguish between 2D and 3D transport behaviors. This is particularly important in thin films, where the transition between 2D and 3D behavior can be subtle. The ability to confidently determine the dimensionality of the transport is crucial for selecting appropriate theoretical models for future device optimization. Furthermore, this work identifies variable range hopping as the dominant transport mechanism in the 2D regime using a rigorous statistical analysis (via the Bayes factor). These elements assist in the understanding of microscopic processes that govern charge transport in these materials.

Tran, N. T. M. [National Inst. of Standards and Te↗
DOE OSTI2020

Minimization of Atomic Displacements as a Guiding Principle of the Martensitic Phase Transformation

I this article, we present a unifying description for the martensitic transformation of steel that accounts for important experimentally observable features of the transformation, namely, the Neumann bands, the interfacial (habit) plane between the transformed and untransformed phases and their orientation relationship. It is obtained through a simple geometric minimization of the total distance traveled by all the atoms from the austenite (fcc or γ) phase to the martensite (bcc or α) phase, without the need for any explicit energy minimization. Our description unites previously proposed mechanisms but it does not rely on assumptions and experimental knowledge regarding the shear planes and directions, or external adjustable parameters. We show how the Kurdjumov-Sach orientation relationship between the two phases and the {225}$_γ$ habit plane, which have both been extensively reported in experiments, naturally emerge from the distance minimization. We also propose an explanation for the occurrence of a different orientation relationship (Pitsch) in thin films.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗
DOE OSTI2017

Resonances in Compton-Like scattering processes in an external magnetized medium

We consider the possible resonance effects in the tree-level two-vertex amplitudes for the transitions jf → j'f' in a constant uniform magnetic field and in the presence of a magnetized plasma consisting of charged fermions for various combinations of scalar, pseudo-scalar, vector, and axial-vector vertices. As an application of the results obtained, we have investigated the scattering of a photon by magnetized-plasma electrons, γe → γe, in the resonance region and calculated the photon absorption coefficient in this reaction. The cross section for this process has been calculated and compared with the available published results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Markov Chain Monte Carlo Used in Parameter Inference of Magnetic Resonance Spectra

In this paper, we use Boltzmann statistics and the maximum likelihood distribution derived from Bayes’ Theorem to infer parameter values for a Pake Doublet Spectrum, a lineshape of historical significance and contemporary relevance for determining distances between interacting magnetic dipoles. A Metropolis Hastings Markov Chain Monte Carlo algorithm is implemented and designed to find the optimum parameter set and to estimate parameter uncertainties. In conclusion, the posterior distribution allows us to define a metric on parameter space that induces a geometry with negative curvature that affects the parameter uncertainty estimates, particularly for spectra with low signal to noise.

43 PARTICLE ACCELERATORS↗