Optimizing surface defects for atomic-scale electronics: Si dangling bonds
Not Available
Scherpelz, Peter↗
SEARCH · Engineering Papers
Results for “Quantum optimization”
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Bifurcation, chaos, and scan instability in dynamic atomic force microscopy
The dynamical motion at any point on the cantilever of an atomic force microscope can be expressed quite generally as a superposition of simple harmonic oscillators corresponding to the vibrational modes allowed by the cantilever shape. Central to the dynamical equations is the representation of the cantilever-sample interaction force as a polynomial expansion with coefficients that account for the interaction force “stiffness,” the cantilever-to-sample energy transfer, and the displacement amplitude of cantilever oscillation. Renormalization of the cantilever beam model shows that for a given cantilever drive frequency cantilever dynamics can be accurately represented by a single nonlinear mass-spring model with frequency-dependent stiffness and damping coefficients [S. A. Cantrell and J. H. Cantrell, J. Appl. Phys. 110, 094314 (2011)]. Application of the Melnikov method to the renormalized dynamical equation is shown to predict a cascade of period doubling bifurcations with increasing cantilever drive force that terminates in chaos. The threshold value of the drive force necessary to initiate bifurcation is shown to depend strongly on the cantilever setpoint and drive frequency, effective damping coefficient, nonlinearity of the cantilever-sample interaction force, and the displacement amplitude of cantilever oscillation. The model predicts the experimentally observed interruptions of the bifurcation cascade for cantilevers of sufficiently large stiffness. Operational factors leading to the loss of image quality in dynamic atomic force microscopy are addressed, and guidelines for optimizing scan stability are proposed using a quantitative analysis based on system dynamical parameters and choice of feedback loop parameter.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
A nearsighted force-training approach to systematically generate training data for the machine learning of large atomic structures
A challenge of atomistic machine-learning (ML) methods is ensuring that the training data are suitable for the system being simulated, which is particularly challenging for systems with large numbers of atoms. Most atomistic ML approaches rely on the nearsightedness principle (“all chemistry is local”), using information about the position of an atom’s neighbors to predict a per-atom energy. Here, in this work, we develop a framework that exploits the nearsighted nature of ML models to systematically produce an appropriate training set for large structures. We use a per-atom uncertainty estimate to identify the most uncertain atoms and extract chunks centered around these atoms. It is crucial that these small chunks are both large enough to satisfy the ML’s nearsighted principle (that is, filling the cutoff radius) and are large enough to be converged with respect to the electronic structure calculation. We present data indicating when the electronic structure calculations are converged with respect to the structure size, which fundamentally limits the accuracy of any nearsighted ML calculator. These new atomic chunks are calculated in electronic structures, and crucially, only a single force—that of the central atom—is added to the growing training set, preventing the noisy and irrelevant information from the piece’s boundary from interfering with ML training. The resulting ML potentials are robust, despite requiring single-point calculations on only small reference structures and never seeing large training structures. We demonstrated our approach via structure optimization of a 260-atom structure and extended the approach to clusters with up to 1415 atoms.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Ionic Liquid Mixture Expands the Potential Window and Capacitance of a Supercapacitor in Tandem
Mixing room temperature ionic liquids (RTIL) may optimize electrolyte properties for the better performance of electrical double layer capacitors (EDLCs). To understand the composition effects, we theoretically investigate the potential window, interfacial structure, capacitance, and energy density of RTIL mixtures consisting of one common cation and two anions of different sizes. A combination of quantum density functional theory (QDFT) and classical density functional theory (CDFT) calculations indicates that the electrolyte composition has significant effects on the EDL structure and potential of zero charge, thereby altering the integral capacitance and electrochemical potential window. The two quantities can be optimized together to achieve the best EDLC performance.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Numerical parameter optimizations of the Ignition and Growth model for a HMX plastic bonded explosive
We present here a novel method for optimizing parameters of the Ignition and Growth (I&G) reactive flow model for high explosives. The I&G model predicts the shock initiation response of explosives subjected to dynamic loading. However, calibrating the model is a time-consuming process because it has several parameters, typically requires multiple data sets, and there are no direct correlations between parameters and data. In this study, we couple a scalable optimization algorithm to simulations of shock initiation experiments in the multi-physics code ALE3D. We develop four I&G model parameter sets for the HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane)-based explosive LX-07 [90 wt. % HMX, 10 wt. % Viton A] based on minimizing the difference between calculations and measurements at the embedded pressure gauges in 1D gun shock experiments. Our study shows that a cost function based on both shock time of arrival and pressure pulse shape demonstrates the best agreement with experimental data.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Microstructure and defects probed by Raman spectroscopy in lithium niobate crystals and devices
Raman microprobe applied on LiNbO{sub 3} (LN) crystals and derived materials or devices is shown to be a tool to detect either local variations or changes of the whole structure. Position, width, or intensity of one Raman line can be used as markers of a structural change. Indeed, each Raman line can be assigned to a peculiar ionic motion and is differently sensitive to application of strain, temperature change, and electric field. Some vibrational modes are especially associated to the site of Li ion, or Nb ion, or still oxygen octahedron, so that they can be affected by the introduction of dopant ion on one or another site. Therefore, Raman Spectroscopy (RS) can be used as a site spectroscopy to describe the mechanism of doping incorporation in the LN lattice, allowing the optimization of some linear and non-linear optical properties according to the dopant concentration and substitution site. The composition or the content of non-stoichiometry related defects could be derived from the width of some lines. Any damage or local disorder can be detected by a line broadening. The quality or preservation of the structure after chemical treatment, or laser pulses, can be thus checked. The structure of ion-implanted or proton-exchanged wave-guides and periodically poled lithium niobate as well can be imaged from frequency shift or intensity change of some lines. RS is thus a useful way to control the structure of LN and/or to optimize the preparation parameters and its properties.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Chemical precursor impact on the properties of Cu{sub 2}ZnSnS{sub 4} absorber layer
In present work impact of different chemical precursor on the deposition of solar absorber layer Cu{sub 2}ZnSnS{sub 4} (CZTS) were studied by Chemical Bath Deposition (CBD) method without using expensive vacuum facilities and followed by annealing. As compared to the other deposition methods, CBD method is interesting one because it is simple, reproducible, non-hazardous, cost effective and well suited for producing large-area thin films at low temperatures, although effect of precursors and concentration plays a vital role in the deposition. So, the central theme of this work is optimizing and controlling of chemical reactions for different chemical precursors. Further Effect of different chemical precursors i.e. sulphate and chloride is analyzed by structural, morphological, optical and electrical properties. The X-ray diffraction (XRD) of annealed CZTS thin film revealed that films were polycrystalline in nature with kestarite tetragonal crystal structure. The Atomic Force micrographs (AFM) images indicated total coverage compact film and as well as growth of crystals. The band gap of annealed CZTS films was found in the range of optimal band gap by absorption spectroscopy.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
The Optimal Wavelengths for Light Absorption Spectroscopy Measurements Based on Genetic Algorithm–Particle Swarm Optimization
To select the optimal wavelengths in the light extinction spectroscopy measurement, genetic algorithm–particle swarm optimization (GAPSO) based on genetic algorithm (GA) and particle swarm optimization (PSO) is adopted. The change of the optimal wavelength positions in different feature size parameters and distribution parameters is evaluated. Moreover, the Monte Carlo method based on random probability is used to identify the number of optimal wavelengths, and good inversion effects of the particle size distribution are obtained. The method proved to have the advantage of resisting noise. In order to verify the feasibility of the algorithm, spectra with bands ranging from 200 to 1000 nm are computed. Based on this, the measured data of standard particles are used to verify the algorithm.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Spectral Filtering Induced by Non-Hermitian Evolution with Balanced Gain and Loss: Enhancing Quantum Chaos
Here, the dynamical signatures of quantum chaos in an isolated system are captured by the spectral form factor, which exhibits as a function of time a dip, a ramp, and a plateau, with the ramp being governed by the correlations in the level spacing distribution. While decoherence generally suppresses these dynamical signatures, the nonlinear non-Hermitian evolution with balanced gain and loss (BGL) in an energy-dephasing scenario can enhance manifestations of quantum chaos. In the Sachdev-Ye-Kitaev model and random matrix Hamiltonians, BGL increases the span of the ramp, lowering the dip as well as the value of the plateau, providing an experimentally realizable physical mechanism for spectral filtering. The chaos enhancement due to BGL is optimal over a family of filter functions that can be engineered with fluctuating Hamiltonians.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Optimisation of spontaneous four-wave mixing in a ring microcavity
A theory of spontaneous four-wave mixing in a ring microcavity is developed. The rate of emission of biphotons for pulsed and monochromatic pumping with allowance for the dispersion of group velocities is analytically calculated. In the first case, pulses in the form of an increasing exponential are considered, which are optimal for excitation of an individual resonator mode. The behaviour of the group velocity dispersion as a function of the width and height of the waveguide is studied for a specific case of a ring microcavity made of silicon nitride. The results of the numerical calculation are in good agreement with the experimental data. The ring microcavity is made of two types of waveguides: completely etched and half etched. It is found that the latter allow for better control over the parameters in the manufacturing process, making them more predictable. (nonlinear optical phenomena)
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Quantum Control Landscapes Beyond the Dipole Approximation: Controllability, Singular Controls, and Resources
We investigate the control landscapes of closed n-level quantum systems beyond the dipole approximation by including a polarizability term in the Hamiltonian. The latter term is quadratic in the control field. Theoretical analysis of singular controls is presented, which are candidates for producing landscape traps. The results for considering the presence of singular controls are compared to their counterparts in the dipole approximation (i.e., without polarizability). A numerical analysis of the existence of traps in control landscapes for generating unitary transformations beyond the dipole approximation is made upon including the polarizability term. An extensive exploration of these control landscapes is achieved by creating many random Hamiltonians which include terms linear and quadratic in a single control field. The discovered singular controls are all found not to be local optima. This result extends a great body of recent work on typical landscapes of quantum systems where the dipole approximation is made. We further investigate the relationship between the magnitude of the polarizability and the fluence of the control resulting from optimization. It is also shown that including a polarizability term in an otherwise uncontrollable dipole coupled system removes traps from the corresponding control landscape by restoring controllability. We numerically assess the effect of a polarizability term on a known example of a particular three-level Λ-system with a second order trap in its control landscape. It is found that the addition of the polarizability removes the trap from the landscape. The general practical control implications of these simulations are discussed.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Effect of Sb thickness on the performance of bialkali-antimonide photocathodes
The alkali species Cs and K were codeposited using an effusion source, onto relatively thick layers of Sb (50 nm to ∼7 μm) grown on GaAs and Ta substrates inside a vacuum chamber that was baked and not-vented, and also baked and vented with clean dry nitrogen but not rebaked. The characteristics of the Sb films, including sticking probability, surface roughness, grain size, and crystal properties were very different for these conditions, yet comparable values of photocathode yield [or quantum efficiency (QE)] at 284 V were obtained following codeposition of the alkali materials. Photocathodes manufactured with comparatively thick Sb layers exhibited the highest QE and the best 1/e lifetime. The authors speculate that the alkali codeposition enabled optimized stoichiometry for photocathodes manufactured using thick Sb layers, which could serve as a reservoir for the alkali materials.
42 ENGINEERING↗
Growth, defect structure, and THz application of stoichiometric lithium niobate
Owing to the extraordinary richness of its physical properties, congruent lithium niobate has attracted multidecade-long interest both for fundamental science and applications. The combination of ferro-, pyro-, and piezoelectric properties with large electro-optic, acousto-optic, and photoelastic coefficients as well as the strong photorefractive and photovoltaic effects offers a great potential for applications in modern optics. To provide powerful optical components in high energy laser applications, tailoring of key material parameters, especially stoichiometry, is required. This paper reviews the state of the art of growing large stoichiometric LiNbO{sub 3} (sLN) crystals, in particular, the defect engineering of pure and doped sLN with emphasis on optical damage resistant (ODR) dopants (e.g., Mg, Zn, In, Sc, Hf, Zr, Sn). The discussion is focused on crystals grown by the high temperature top seeded solution growth (HTTSSG) technique using alkali oxide fluxing agents. Based on high-temperature phase equilibria studies of the Li{sub 2}O–Nb{sub 2}O{sub 5}–X{sub 2}O ternary systems (X = Na, K, Rb, Cs), the impact of alkali homologue additives on the stoichiometry of the lithium niobate phase will be analyzed, together with a summary of the ultraviolet, infrared, and far-infrared absorption spectroscopic methods developed to characterize the composition of the crystals. It will be shown that using HTTSSG from K{sub 2}O containing flux, crystals closest to the stoichiometric composition can be grown characterized by a UV-edge position of at about 302 nm and a single narrow hydroxyl band in the IR with a linewidth of less than 3 cm{sup −1} at 300 K. The threshold concentrations for ODR dopants depend on crystal stoichiometry and the valence of the dopants; Raman spectra, hydroxyl vibration spectra, and Z-scan measurements prove to be useful to distinguish crystals below and above the photorefractive threshold. Crystals just above the threshold are preferred for most nonlinear optical applications apart holography and have the additional advantage to minimize the absorption even in the far-infrared (THz) range. The review also provides a discussion on the progress made in the characterization of non-stoichiometry related intrinsic and extrinsic defect structures in doped LN crystals, with emphasis on ODR-ion-doped and/or closely stoichiometric systems, based on both spectroscopic measurements and theoretical modelling, including the results of first principles quantum mechanical calculations on hydroxyl defects. It will also be shown that new perspective applications, e.g., the generation of high energy THz pulses with energies on the tens-of-mJ scale, are feasible with ODR-doped sLN crystals if optimal conditions, including the contact grating technique, are applied.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Optimization techniques in self-similar compressible flow
We investigate the one-dimensional (1D) inviscid compressible flow equations for an ideal gas through the lens of optimization techniques. It is the case that, to our knowledge, optimization analysis applied to the so-called “linear velocity” solutions of the Euler compressible flow equations has not been previously conducted. Through both gradient-based and variational techniques, new variants of well-studied flow scenarios, i.e., self-similar, 1D, linear velocity solution class to idealized inviscid compressible flow equations, are determined, as encoded in both the kinematic and thermodynamic properties of this self-similar solution class. With the kinematics of the said solutions being driven by a self-similar “scale radius” and the thermodynamics being driven separately through the appearance of an arbitrary function, a myriad of new solution classes is possible. Acting as a guide to more realistic physical circumstances as well as discovery, it is the hope that the presented cases serve as the framework for future investigations into the intersection of self-similarity and optimization techniques. Fields of study that may find this work to be of interest include aerodynamic design, flow control, inertial confinement fusion, physics-informed neural networks, and other related areas of interest.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Evaluating conducting network based transparent electrodes from geometrical considerations
Conducting nanowire networks have been developed as viable alternative to existing indium tin oxide based transparent electrode (TE). The nature of electrical conduction and process optimization for electrodes have gained much from the theoretical models based on percolation transport using Monte Carlo approach and applying Kirchhoff's law on individual junctions and loops. While most of the literature work pertaining to theoretical analysis is focussed on networks obtained from conducting rods (mostly considering only junction resistance), hardly any attention has been paid to those made using template based methods, wherein the structure of network is neither similar to network obtained from conducting rods nor similar to well periodic geometry. Here, we have attempted an analytical treatment based on geometrical arguments and applied image analysis on practical networks to gain deeper insight into conducting networked structure particularly in relation to sheet resistance and transmittance. Many literature examples reporting networks with straight or curvilinear wires with distributions in wire width and length have been analysed by treating the networks as two dimensional graphs and evaluating the sheet resistance based on wire density and wire width. The sheet resistance values from our analysis compare well with the experimental values. Our analysis on various examples has revealed that low sheet resistance is achieved with high wire density and compactness with straight rather than curvilinear wires and with narrower wire width distribution. Similarly, higher transmittance for given sheet resistance is possible with narrower wire width but of higher thickness, minimal curvilinearity, and maximum connectivity. For the purpose of evaluating active fraction of the network, the algorithm was made to distinguish and quantify current carrying backbone regions as against regions containing only dangling or isolated wires. The treatment can be helpful in predicting the properties of a network simply from image analysis and will be helpful in improvisation and comparison of various TEs and better understanding of electrical percolation.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
I ntera C hem : Exploring Excited States in Virtual Reality with Ab Initio Interactive Molecular Dynamics
InteraChem is an ab initio interactive molecular dynamics (AI-IMD) visualizer that leverages recent advances in virtual reality hardware and software, as well as the graphical processing unit (GPU)-accelerated TeraChem electronic structure package, in order to render quantum chemistry in real time. We introduce the exploration of electronically excited states via AI-IMD using the floating occupation molecular orbital-complete active space configuration interaction method. The optimization tools in InteraChem enable identification of excited state minima as well as minimum energy conical intersections for further characterization of excited state chemistry in small- to medium-sized systems. We demonstrate that finite-temperature Hartree–Fock theory is an efficient method to perform ground state AI-IMD. InteraChem allows users to track electronic properties such as molecular orbitals and bond order in real time, resulting in an interactive visualization tool that aids in the interpretation of excited state chemistry data and makes quantum chemistry more accessible for both research and educational purposes.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Linear Combination of Hamiltonian Simulation for Nonunitary Dynamics with Optimal State Preparation Cost
Not Available
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Optimization of energy group structures in PARTISN with Particle Swarm Optimization [Slides]
Abstract not provided.
62 RADIOLOGY AND NUCLEAR MEDICINE↗