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At least 523 records · Page 29

When Do Band Gap Calculations Agree with Experiments in Monolayer-Protected Cu 14 and Au 20 Atomically Precise Nanoclusters? A (TD)-DFT Comparison of HOMO–LUMO, Fundamental, Optical, and Electrochemical Energy Gaps

In view of the tremendous progress in atomically precise metal nanoclusters where electrochemical and optical energetics are routinely supported by computations to establish structure−function correlations, we explore the relationship between different protocols for measuring and computing band gaps of two distinct organic ligand-protected nanoclusters: [Cu 14 H 10 (MBN) 3 (PPh 3 ) 8 ] + and Au 20 (TBBT) 16 . Through UV/visible spectroscopy and differential pulse voltammetry, we measure optical and electrochemical band gaps in those systems. We then compare these experimentally determined gaps to HOMO−LUMO gaps, fundamental gaps, vertical excitation energies, and E o ox − E o red potentials computed using different density functional theory (DFT) or time-dependent DFT (TDDFT) methods. Specifically, in both copper and gold nanoclusters, we test the effect of truncating inert ligands from the model and compare density functionals with varying degrees of Hartree−Fock (HF) exchange from 0 to 50%, range-separated hybrids with a varying long-range tuning parameter, different correlation functionals, basis sets, and (equilibrium and nonequilibrium) continuum solvation models. Despite having different frontier orbital characters (the copper nanocluster has a metal-to-ligand charge transfer character while the gold nanocluster has metal-centered frontier orbitals), both nanoclusters display a similar sensitivity of the HOMO−LUMO gap to the HF exchange that is partially mitigated when computing the fundamental, optical, and electrochemical gaps. Other factors, such as the nature of the correlation functional, basis set, and geometry relaxation, have a considerably smaller effect on computed band gaps in these systems. Overall, this work provides guidelines for factors of varied importance for correlating computed and experimental band gap values.

Chemical calculations↗

Hardware And Software For Development Of Robot Arms

System of modular, reusable hardware and software assembled for use in developing remotely controlled robotic arms. Includes (1) central computer and peripheral equipment at control and monitoring station and (2) remote mechanical platform that supports robotic arm. Central computer controls motor drives of robotic arm, but optically, platform holds on-board computer for autonomous operation. Consists mostly of commercial hardware and software. Simulated results of commands viewed in three dimensions.

Usikov, Daniel↗

Digital quantum simulation of cavity quantum electrodynamics: insights from superconducting and trapped ion quantum testbeds

We explore the potential for hybrid development of quantum hardware where currently available quantum computers simulate open cavity quantum electrodynamical (CQED) systems for applications in optical quantum communication, simulation and computing. Our simulations make use of a recent quantum algorithm that maps the dynamics of a singly excited open Tavis–Cummings model containing N atoms coupled to a lossy cavity. We report the results of executing this algorithm on two noisy intermediate-scale quantum computers: a superconducting processor and a trapped ion processor, to simulate the population dynamics of an open CQED system featuring N = 3 atoms. By applying technology-specific transpilation and error mitigation techniques, we minimize the impact of gate errors, noise, and decoherence in each hardware platform, obtaining results which agree closely with the exact solution of the system. These results can be used as a recipe for efficient and platform-specific quantum simulation of cavity–emitter systems on contemporary and future quantum computers.

cavity QED↗

Experiment D009: Simple navigation

Space position-fixing techniques have been investigated by collecting data on the observable phenomena of space flight that could be used to solve the problem of autonomous navigation by the use of optical data and manual computations to calculate the position of a spacecraft. After completion of the developmental and test phases, the product of the experiment would be a manual-optical technique of orbital space navigation that could be used as a backup to onboard and ground-based spacecraft-navigation systems.

Silva, R. M.↗

Implementing the donor–acceptor approach in electronically conducting copolymers via electropolymerization

Electropolymerization has become a convenient method for synthesizing and characterizing complex organic copolymers having intrinsic electronic conductivity, including the donor (D)–acceptor (A) class of electronically conducting polymers (ECPs). This review begins with an introduction to the electrosynthesis of common second-generation ECPs. The information obtainable from electroanalytical studies, charge carriers such as polarons (positive and negative) and bipolarons (positive and negative) and doping will be discussed. The evolutionary chain of ECPs is then presented. ECPs comprising electron-rich D and electron-deficient A moieties have been shown to possess intrinsic electronic conductivity and unique optical and electronic properties. They are third generation ECPs and electropolymerization of mixtures of D and A leads to stoichiometrically controlled block copolymers. These D–A type ECPs are discussed on the basis of selected representative materials. Since the discovery of electropolymerization as a powerful tool to synthesize copolymers of conjugated monomers with a pre-determined ratio of D and A repeat units present in the polymer, the field of D–A type ECPs has grown considerably and the literature available since 2004 to 2021 is summarized and tabulated. Electronic and optical properties of the materials determined by computational chemistry are presented. The data obtained from electrochemical and optical methods are compared with those obtained from computational methods and reasons for discrepancies are given. The literature on the concept of electropolymerization extended to synthesizing triblock and many-block copolymers is reviewed. Finally, applications of D–A polymers in optoelectronic devices (organic solar cells and field-effect transistors) and in bio-imaging are explained quoting appropriate examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Applications of electro-optic gratings in integrated optical signal processing devices

A variety of applications of electro-optically induced Bragg gratings in integrated optical signal processing and computation devices are shown. The gratings are easy to fabricate, operate efficiently on relatively low voltages and have design principles which are well known and reliable. The component allows a rapid and efficient interaction with an optical wave in a planar electro-optic waveguide. The operation of such gratings and their use as intensity modulators, spatial light modulators, and components in correlators and in a variety of computational units is described.

Verber, C. M.↗

Optical linear discriminant functions

The use of computer generated holograms to implement feature extraction operations has been achieved. The optical realization and use of multiple linear discriminant functions on a high-dimensionality feature space for large class pattern recognition is described and initial experimental results are provided.

Casasent, David↗

Optical integrated-circuit tester

Computer controlled device can check typical medium scale unit in less than one minute. System scans integrated circuit chip with narrow beam of light while simultaneously scanning reference chip.

Micka, E. A.↗

The relative importance of aerosol scattering and absorption in remote sensing

The relative importance of aerosol optical thickness and absorption is illustrated through computing radiances for radiative transfer models. The radiance of sunlight reflected from models of the earth-atmosphere system is computed as a function of the aerosol optical thickness and its albedo of single scattering; it is noted that the albedo varies from 0.6 in urban environment to nearly 1 in areas with low graphitic carbon content. The calculations are applied to the example of satellite measurements of biomass. It is found that when surface classifications are made by means of clustering techniques the presence of gradients in the aerosol optical properties results in the dispersion of points in the plot correlating radiances viewed in two different directions. Finally, though such a remote sensing parameter as contrast is weakly affected by aerosol absorption, it is highly dependent on its optical thickness.

Fraser, R. S.↗

Sparse matrix wavefront reconstruction: simulations and experiments

Adaptive optics systems with Shack-Hartmann wavefront sensors require reconstruction of the atmospheric phase error from slope measurements, with every sensor in the array being used in the computation of each actuator command. This fully populated reconstruction matrix can result in a significant computational burden for adaptive optics systems with large numbers of actuators. A method for generating sparse wavefront reconstruction matrices for adaptive optics isproposed. The method exploits the relevance of nearby slope measurements for control of an individual actuator, and relies upon the limited extent of the influence function for a zonal deformable mirror. Relying only on nearby sensor information can significantly reduce the calculation time for wavefront reconstruction. In addition, a hierarchic controller is proposed to recover some of the global wavefront information. The performance of these sparse wavefront reconstruction matrices was evaluated in simulation, and tested on the Palomar Adaptive Optics System. This paper will present some initial results from the simulations and experiments.

space↗

Bench top interferometric test bed for LISA

Adaptive optics systems with Shack-Hartmann wavefront sensors require reconstruction of the atmospheric phase error from slope measurements, with every sensor in the array being used in the computation of each actuator command. This fully populated reconstruction matrix can result in a significant computational burden for adaptive optics systems with large numbers of actuators. A method for generating sparse wavefront reconstruction matrices for adaptive optics is proposed. The method exploits the relevance of nearby slope measurements for control of an individual actuator, and relies upon the limited extent of the influence function for a zonal deformable mirror. Relying only on nearby sensor information can significantly reduce the calculation time for wavefront reconstruction. In addition, a hierarchic controller is proposed to recover some of the global wavefront information. The performance of these sparse wavefront reconstruction matrices was evaluated in simulation, and tested on the Palomar Adaptive Optics System. This paper will present some initial results from the simulations and experiments.

LISA↗

A radiometric model of an earth radiation budget radiometer optical system with diffuse-specular surfaces

The Earth Radiation Budget Experiment (ERBE) is to fly on NASA's Earth Radiation Budget Satellite (ERBS) and on NOAA F and NOAA G. Large spatial scale earth energy budget data will be derived primarily from measurements made by the ERBE nonscanning instrument (ERBE-NS). A description is given of a mathematical model capable of simulating the radiometric response of any of the ERBE-NS earth viewing channels. The model uses a Monte Carlo method to accurately account for directional distributions of emission and reflection from optical surfaces which are neither strictly diffuse nor strictly specular. The model computes radiation exchange factors among optical system components, and determines the distribution in the optical system of energy from an outside source. Attention is also given to an approach for implementing the model and results obtained from the implementation.

Luther, M. R.↗

Satellite measurements of cloud reflectance and optical thickness

The cloud reflectance and the optical thickness have been computed with the aid of atmospheric models from the first eleven months (April 1970-February 1971) of backscattered ultraviolet (BUV) data over the Pacific Ocean. Both the cloud and the optical thickness are derived from the 380 nm channel by assuming that the entire IFOV (200 km) is filled by stratiform clouds. The analysis shows a large variability in the cloud reflectance in both the intertropic conversion zone (ITCZ) and the high latitudes. It is also found that for 90 percent of the time in the tropics, the clouds have an optical thickness of less than 10. An analysis of clouds with optical thickness between 10 and 20 shows that in the tropics the minimum frequency coincides with the dry zone at 2.5 deg S and the maximum frequency for clouds of optical thickness 10-20 is greater in summer than in winter and irrespective of the season; 50 percent of the time the clouds have an optical thickness less than 13.

Ahmad, Z.↗

Propagation characteristics of optical fiber structures with arbitrary shape and index variation

The application of the scalar wave-fast Fourier transform (SW-FFT) technique to the computation of the propagation characteristics of some complex optical fiber structures is presented. The SW-FFT technique is based on the numerical solution of the scalar wave equation by a forward-marching fast Fourier transform method. This solution yields the spatial configuration of the fields as well as its modal characteristics in and around the guiding structure. The following are treated by the SW-FFT method: analysis of coupled optical fibers and computation of their odd and even modes and coupling length; the solution of tapered optical waveguides (transitions) and the study of the effect of the slope of the taper on mode conversion; and the analysis of branching optical fibers and demonstration of their mode-filtering and/or power-dividing properties.

Manshadi, F.↗

Mixed stochastic-deterministic density functional theoretic decomposition of Kubo–Greenwood conductivities in the projector augmented wave formalism

Pairing the accuracy of the Kohn–Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic density functional theory (mDFT) achieves a favorable computational scaling with system sizes and electronic temperatures. We employ the recently developed mDFT formalism to investigate the dynamic charge-transport properties of systems in the warm dense matter regime. The optical conductivity spectra are computed for single- and multi- component mixtures of carbon, hydrogen, and beryllium using two complementary approaches: Kubo–Greenwood in the mDFT picture and real-time time-dependent mDFT. We further devise a decomposition of the Onsager coefficients leading up to the Kubo–Greenwood spectra to exhibit contributions from the deterministic, stochastic, and mixed electronic state transitions at different incident photon energies.

36 MATERIALS SCIENCE↗

Fast and efficient Sb-based type-II phototransistors integrated on silicon

Increasing the energy efficiency and reducing the footprint of on-chip photodetectors enable dense optical interconnects for emerging computational and sensing applications. While heterojunction phototransistors (HPTs) exhibit high energy efficiency and negligible excess noise factor, their gain-bandwidth product (GBP) has been inferior to that of avalanche photodiodes at low optical powers. Here, we demonstrate that utilizing type-II energy band alignment in an Sb-based HPT results in six times smaller junction capacitance per unit area and a significantly higher GBP at low optical powers. These type-II HPTs were scaled down to 2 μm in diameter and fully integrated with photonic waveguides on silicon. Thanks to their extremely low dark current and high internal gain, these devices exhibit a GBP similar to the best avalanche devices (∼270 GHz) but with one order of magnitude better energy efficiency. Their energy consumption is about 5 fJ/bit at 3.2 Gbps, with an error rate below 10−9 at −25 dBm optical power at 1550 nm. These features suggest new opportunities for creating highly efficient and compact optical receivers based on phototransistors with type-II band alignment.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Emulating aerosol optics with randomly generated neural networks

Abstract. Atmospheric aerosols have a substantial impact on climate and remain one of the largest sources of uncertainty in climate prediction. Accurate representation of their direct radiative effects is a crucial component of modern climate models. However, direct computation of the radiative properties of aerosol populations is far too computationally expensive to perform in a climate model, so optical properties are typically approximated using a parameterization. This work develops artificial neural networks (ANNs) capable of replacing the current aerosol optics parameterization used in the Energy Exascale Earth System Model (E3SM). A large training dataset is generated by using Mie code to directly compute the optical properties of a range of atmospheric aerosol populations given a large variety of particle sizes, wavelengths, and refractive indices. Optimal neural architectures for shortwave and longwave bands are identified by evaluating ANNs with randomly generated wirings. Randomly generated deep ANNs are able to outperform conventional multilayer-perceptron-style architectures with comparable parameter counts. Finally, the ANN-based parameterization produces significantly more accurate bulk aerosol optical properties than the current parameterization when compared with direct Mie calculations using mean absolute error. The success of this approach makes possible the future inclusion of much more sophisticated representations of aerosol optics in climate models that cannot be captured by extension of the existing parameterization scheme and also demonstrates the potential of random-wiring-based neural architecture search in future applications in the Earth sciences.

54 ENVIRONMENTAL SCIENCES↗

Recent Advances in Vertically Aligned Nanocomposites with Tunable Optical Anisotropy: Fundamentals and Beyond

Developing reliable and tunable metamaterials is fundamental to next-generation optical-based nanodevices and computing schemes. In this review, an overview of recent progress made with a unique group of ceramic-based functional nanocomposites, i.e., vertically aligned nanocomposites (VANs), is presented, with the focus on the tunable anisotropic optical properties. Using a self-assembling bottom-up deposition method, the as-grown VANs present great promise in terms of structural flexibility and property tunability. Such broad tunability of functionalities is achieved through VAN designs, material selection, growth control, and strain coupling. The as-grown multi-phase VAN films also present enormous advantages, including wafer scale integration, epitaxial quality, sharp atomic interface, as well as designable materials and geometries. This review also covers the research directions with practical device potentials, such as multiplex sensing, high-temperature plasmonics, magneto-optical switching, as well as photonic circuits.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗