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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

For many types of vertical excitation energies, linear-response time-dependent density functional theory (LR-TDDFT) offers a useful degree of accuracy combined with unrivaled computational efficiency, although charge-transfer excitation energies are often systematically and dramatically underestimated, especially for large systems and those that contain explicit solvent. As a result, low energy electronic spectra of solution-phase chromophores often contain tens to hundreds of spurious charge-transfer states, making LR-TDDFT needlessly expensive in bulk solution. More nefariously, intensity borrowing by the low-energy charge-transfer states can affect intensities of the valence excitations even if those excitation energies are accurate. At higher excitation energies, it is difficult to distinguish spurious CT states from genuine charge-transfer-to-solvent (CTTS) excitations. In this work, we introduce an automated diabatization scheme that enables fast and effective screening of the CTTS acceptor space in bulk solution. Our procedure introduces the concept of “natural charge-transfer orbitals”, which provide a means to isolate characteristic pairs of orbitals that are most likely to participate in a CTTS excitation. The projection of these orbitals onto solvent-centered virtual orbitals provides a criterion for defining the most important solvent molecules in a given excitation. We apply this method to analyze an ab initio molecular dynamics (MD) trajectory of I-(aq) and report the lowest-energy CTTS band in the absorption spectrum. Our results are in excellent agreement with experimental measurements for bulk I-(aq), and only one-third of the water molecules in the I-(H2O)96 simulation cell need to be described with LR-TDDFT in order to obtain excitation energies that are converged to < 0.1 eV. The tools introduced herein will improve the accuracy, efficiency, and usability of LR-TDDFT in solution-phase environments

Carter-Fenk, Kevin D.↗
DOE OSTI2023

QuDPy: A Python-based tool for computing ultrafast non-linear optical responses

Nonlinear Optical Spectroscopy is a well-developed field with theoretical and experimental advances that have benefited multiple disciplines, including chemistry, biology, and physics. However, for the accurate interpretation of the corresponding multi-dimensional spectra, there is a need for precise quantum dynamical simulations based on model Hamiltonians. In this article, we present the initial release of our code, QuDPy (Quantum Dynamics in Python), which provides a robust numerical platform for performing quantum dynamics simulations based on model systems, including open quantum systems. Furthermore, a distinguishing feature of our approach is the ability to specify various high-order optical response pathways in the form of double-sided Feynman diagrams through a straightforward input syntax. This syntax outlines the time-ordering of ket-sided or bra-sided optical interactions acting on the time-evolving density matrix of the system. We utilize the quantum dynamics capabilities of QuTip to simulate the spectral response of complex systems, allowing us to compute virtually any $n$-th order optical response of the model system. To illustrate the utility of our approach, we provide a series of example calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation

The study of photochemical reaction dynamics requires accurate as well as computationally efficient electronic structure methods for the ground and excited states. While time-dependent density functional theory (TDDFT) is not able to capture static correlation, complete active space self-consistent field methods neglect much of the dynamic correlation. Hence, inexpensive methods that encompass both static and dynamic electron correlation effects are of high interest. Here, we revisit hole–hole Tamm–Dancoff approximated (hh-TDA) density functional theory for this purpose. The hh-TDA method is the hole–hole counterpart to the more established particle–particle TDA (pp-TDA) method, both of which are derived from the particle–particle random phase approximation (pp-RPA). In hh-TDA, the N-electron electronic states are obtained through double annihilations starting from a doubly anionic (N+2 electron) reference state. In this way, hh-TDA treats ground and excited states on equal footing, thus allowing for conical intersections to be correctly described. Furthermore, the treatment of dynamic correlation is introduced through the use of commonly employed density functional approximations to the exchange-correlation potential. Additionally, we show that hh-TDA is a promising candidate to efficiently treat the photochemistry of organic and biochemical systems that involve several low-lying excited states—particularly those with both low-lying ππ* and nπ* states where inclusion of dynamic correlation is essential to describe the relative energetics. In contrast to the existing literature on pp-TDA and pp-RPA, we employ a functional-dependent choice for the response kernel in pp- and hh-TDA, which closely resembles the response kernels occurring in linear response and collinear spin-flip TDDFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

Testing the linearity of response of gated photomultipliers in wide dynamic range laser radar systems

Laser radar data acquisition systems have been utilized in conjunction with a light emitting diode to evaluate photomultipliers for laser radar use. Light pulses with an exponential decay rate of approximately one decade per sixty microseconds, as well as other pulse shapes, were used to drive the tubes. Properties studied in the analog mode include nonlinearity at high output currents, transient behavior upon gating, gate holdoff, dynamic range limitations because of light-induced noise, and the effect of dynode gating on tubes without a focus grid. Some of these properties were also studied in the photon counting mode, along with single photoelectron pulse shape and afterpulsing. A brief description of the laser radar technique of atmospheric measurements is included.

Hunt, W. H.↗
NASA NTRS1976

Response of linear dynamic systems with random coefficients

Numerous models of physical systems contain parameters whose values are not known exactly. The physical and mathematical complexities arising in the prediction of the statistical behavior of such systems are discussed. Although the discussions are far from providing a satisfactory solution to such problems, they perhaps, by utilization of simple examples, will create a greater awareness of the statistical effect of random parameters.

Dickerson, J.↗
NASA NTRS1978

Numerical inverse Laplace transformation for determining the system response of linear systems in the time domain

An algorithm is described that is based on the method of breaking the Laplace transform down into partial fractions which are then inverse-transformed separately. The sum of the resulting partial functions is the wanted time function. Any problems caused by equation system forms are largely limited by appropriate normalization using an auxiliary parameter. The practical limits of program application are reached when the degree of the denominator of the Laplace transform is seven to eight.

Friedrich, R.↗
NASA NTRS1978

Study of the effect of static/dynamic Coulomb friction variation at the tape-head interface of a spacecraft tape recorder by non-linear time response simulation

A description is presented of six simulation cases investigating the effect of the variation of static-dynamic Coulomb friction on servo system stability/performance. The upper and lower levels of dynamic Coulomb friction which allowed operation within requirements were determined roughly to be three times and 50% respectively of nominal values considered in a table. A useful application for the nonlinear time response simulation is the sensitivity analysis of final hardware design with respect to such system parameters as cannot be varied realistically or easily in the actual hardware. Parameters of the static/dynamic Coulomb friction fall in this category.

Mukhopadhyay, A. K.↗
NASA NTRS1979

Non-linear dynamic response of a wind turbine blade

The paper outlines the nonlinear dynamic analysis of an isolated three-degree flap-lag-feather wind turbine blade under a gravity field and with shear flow. Lagrangian equations are used to derive the nonlinear equations of motion of blade for arbitrarily large angular deflections. The limit cycle analysis for forced oscillations and the determination of the principal parametric resonance of the blade due to periodic forces from the gravity field and wind shear are performed using the harmonic balance method. Results are obtained first for a two-degree flap-lag blade, then the effect of the third degree of freedom (feather) is studied. The self-excited flutter solutions are obtained for a uniform wind and with gravity forces neglected. The effects of several parameters on the blade stability are examined, including coning angle, structural damping, Lock number, and feather frequency. The limit cycle flutter solution of a typical configuration shows a substantial nonlinear softening spring behavior.

Chopra, I.↗
NASA NTRS1989

Structural robustness with suboptimal responses for linear state space model

A relationship between the closed-loop eigenvalues and the amount of perturbations in the open-loop matrix is addressed in the context of performance robustness. If the allowable perturbation ranges of elements of the open-loop matrix A and the desired tolerance of the closed-loop eigenvalues are given such that max(j) of the absolute value of Delta-lambda(j) (A+BF) should be less than some prescribed value, what is a state feedback controller F which satisfies the closed-loop eigenvalue perturbation-tolerance requirement for a class of given perturbation in A? The paper gives an algorithm to design such a controller. Numerical examples are included for illustration.

Keel, L. H.↗
DOE OSTI2025

Computing Nonequilibrium Responses with Score-Shifted Stochastic Differential Equations

Using equilibrium fluctuations to understand the response of a physical system to an externally imposed perturbation is the basis for linear response theory, which is widely used to interpret experiments and shed light on microscopic dynamics. For nonequilibrium systems, perturbations cannot be interpreted simply by monitoring fluctuations in a conjugate observable and general response results rely on path ensemble averaging. Furthermore, these techniques do not apply to perturbations that affect the diffusion tensor in a stochastic system. Here, we introduce an “effective” physical process that represents the diffusion perturbed dynamics and enables accurate calculations of responses to a change in the diffusion. Interestingly, the effective dynamics contain an additional drift involving the instantaneous “score” of the system, and we leverage score matching algorithms to carry out nonequilibrium response calculations on systems for which the exact stationary distribution is unknown.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1971

The silicon vidicon: Integration, storage and slow scan capability - Experimental observation of a secondary mode of operation.

Description of the performance of the silicon diode array vidicon - an imaging sensor which possesses wide spectral response, high quantum efficiency, and linear response. These characteristics, in addition to its inherent ruggedness, simplicity, and long-term stability and operating life make this device potentially of great usefulness for ground-base and spaceborne planetary and stellar imaging applications. However, integration and charged storage for periods greater than approximately five seconds are not possible at room temperature because of diode saturation from dark current buildup. Since dark current can be reduced by cooling, measurements were made in the range from -65 to 25 C. Results are presented on the extension of integration, storage, and slow scan capabilities achievable by cooling. Integration times in excess of 20 minutes were achieved at the lowest temperatures. The measured results are compared with results obtained with other types of sensors and the advantages of the silicon diode array vidicon for imaging applications are discussed.

Ando, K. J.↗
NASA NTRS2000

A Simple Approach for Calibrating Imaging Systems with a Solid-State Sensor

Solid-state array imaging has become an indispensable tool for various modem scientific instrumentation and industrial applications. Often in experiments, use of an imaging system with linear response is very desirable. The linearity of commercial products, however, has yet to be accurately determined in order to assess their nonlinearity effects. Linearity is affected both by sensors and electronics. It is also very desirables to employ low-cost products if we can provide the performance comparable of expensive ones through calibration. Here, we present a very simple approach for approximately checking linearity of imaging systems and also a simple calibration method for precisely measuring intensity ratio or relative intensity variation. These methods can be readily implemented with existing equipment. The calibration method works well with an intermediate-grade analog sensor interfaced by a frame grabber. In our initial attempt for calibration, the nonlinearity of the camera can be reduced from about five percent to much less than one percent in standard deviation.

Leslie, Fred W.↗
DOE OSTI2023

Revealing quasi-excitations in the low-density homogeneous electron gas with model exchange–correlation kernels

Time-dependent density functional theory within the linear response regime provides a solid mathematical framework to capture excitations. The accuracy of the theory, however, largely depends on the approximations for the exchange–correlation (xc) kernels. Away from the long-wavelength (or q = 0 short wave-vector) and zero-frequency (ω = 0) limit, the correlation contribution to the kernel becomes more relevant and dominant over exchange. The dielectric function, in principle, can encompass xc effects relevant to describe low-density physics. Furthermore, besides collective plasmon excitations, the dielectric function can reveal collective electron–hole excitations, often dubbed “ghost excitons.” Besides collective excitons, the physics of the low-density regime is rich, as exemplified by a static charge-density wave that was recently found for r s > 69, and was shown to be associated with softening of the plasmon mode. These excitations are seen to be present in much higher density 2D homogeneous electron gases of r s ≳ 4. Here, in this work, we perform a thorough analysis with xc model kernels for excitations of various nature. The uniform electron gas, as a useful model of real metallic systems, is used as a platform for our analysis. We highlight the relevance of exact constraints as we display and explain screening and excitations in the low-density region.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Evaluation of multi-spectral linear array detectors for spaceborne applications

A NASA laboratory for evaluating linear detector arrays for remote sensing applications from the visible to shortwave infrared is described. Nominal requirements are presented on the critical parameters of signal-to-noise ratio, modulation transfer function, response linearity, dynamic range, and detector-to-detector response uniformity. Results of tests on a custom developed multi-spectral linear array from RCA and two commercial arrays from Texas Instruments and Reticon for the visible and near-infrared are presented. The custom array was clearly superior in signal-to-noise ratio and dynamic range to its off-the-shelf counterparts. Allthe arrays were found to have somewhat less than desirable modulation transfer functions, but excellent response linearity.

Kalshoven, James E., Jr.↗
NASA NTRS2007

Increasing Linear Dynamic Range of a CMOS Image Sensor

A generic design and a corresponding operating sequence have been developed for increasing the linear-response dynamic range of a complementary metal oxide/semiconductor (CMOS) image sensor. The design provides for linear calibrated dual-gain pixels that operate at high gain at a low signal level and at low gain at a signal level above a preset threshold. Unlike most prior designs for increasing dynamic range of an image sensor, this design does not entail any increase in noise (including fixed-pattern noise), decrease in responsivity or linearity, or degradation of photometric calibration. The figure is a simplified schematic diagram showing the circuit of one pixel and pertinent parts of its column readout circuitry. The conventional part of the pixel circuit includes a photodiode having a small capacitance, CD. The unconventional part includes an additional larger capacitance, CL, that can be connected to the photodiode via a transfer gate controlled in part by a latch. In the high-gain mode, the signal labeled TSR in the figure is held low through the latch, which also helps to adapt the gain on a pixel-by-pixel basis. Light must be coupled to the pixel through a microlens or by back illumination in order to obtain a high effective fill factor; this is necessary to ensure high quantum efficiency, a loss of which would minimize the efficacy of the dynamic- range-enhancement scheme. Once the level of illumination of the pixel exceeds the threshold, TSR is turned on, causing the transfer gate to conduct, thereby adding CL to the pixel capacitance. The added capacitance reduces the conversion gain, and increases the pixel electron-handling capacity, thereby providing an extension of the dynamic range. By use of an array of comparators also at the bottom of the column, photocharge voltages on sampling capacitors in each column are compared with a reference voltage to determine whether it is necessary to switch from the high-gain to the low-gain mode. Depending upon the built-in offset in each pixel and in each comparator, the point at which the gain change occurs will be different, adding gain-dependent fixed pattern noise in each pixel. The offset, and hence the fixed pattern noise, is eliminated by sampling the pixel readout charge four times by use of four capacitors (instead of two such capacitors as in conventional design) connected to the bottom of the column via electronic switches SHS1, SHR1, SHS2, and SHR2, respectively, corresponding to high and low values of the signals TSR and RST. The samples are combined in an appropriate fashion to cancel offset-induced errors, and provide spurious-free imaging with extended dynamic range.

Pain, Bedabrata↗