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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Investigation of plasmon relaxation mechanisms using nonadiabatic molecular dynamics

Hot carriers generated from the decay of plasmon excitation can be harvested to drive a wide range of physical or chemical processes. However, their generation efficiency is limited by the concomitant phonon-induced relaxation processes by which the energy in excited carriers is transformed into heat. However, simulations of dynamics of nanoscale clusters are challenging due to the computational complexity involved. Here, in this paper, we adopt our newly developed Trajectory Surface Hopping (TSH) nonadiabatic molecular dynamics algorithm to simulate plasmon relaxation in Au 20 clusters, taking the atomistic details into account. The electronic properties are treated within the Linear Response Time-Dependent Tight-binding Density Functional Theory (LR-TDDFTB) framework. The relaxation of plasmon due to coupling to phonon modes in Au 20 beyond the Born–Oppenheimer approximation is described by the TSH algorithm. The numerically efficient LR-TDDFTB method allows us to address a dense manifold of excited states to ensure the inclusion of plasmon excitation. Starting from the photoexcited plasmon states in Au 20 cluster, we find that the time constant for relaxation from plasmon excited states to the lowest excited states is about 2.7 ps, mainly resulting from a stepwise decay process caused by low-frequency phonons of the Au 20 cluster. Furthermore, our simulations show that the lifetime of the phonon-induced plasmon dephasing process is ~10.4 fs and that such a swift process can be attributed to the strong nonadiabatic effect in small clusters. Our simulations demonstrate a detailed description of the dynamic processes in nanoclusters, including plasmon excitation, hot carrier generation from plasmon excitation dephasing, and the subsequent phonon-induced relaxation process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Correlation effects on coupled electronic and structural properties of doped rare-earth trihydrides

Rare-earth trihydride (𝑅⁢H 3 ) compounds exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoretical studies of these materials typically rely on density functional theory (DFT), including the use of small supercells that may underestimate strong correlation effects and structural distortions which in turn may influence their metallicity. Here, we elucidate the roles of lattice distortions and correlation effects on the electronic properties of pristine and doped 𝑅⁢H 3 compounds by adopting DFT +U and quantum Monte Carlo (QMC) methods. Linear-response constrained DFT (LR-cDFT) methods find Hubbard U ≈ 2 eV for 𝑅 𝑑 orbitals and U ≈ 6 eV for H 𝑠 ⁡/N 𝑝 /O 𝑝 orbitals. The small U on Lu 𝑑 orbitals is consistent with QMC calculations on LuH 3 and LuH 2.875 ⁢N 0.125 . In pure face-centered-cubic (FCC) 𝑅⁢H 3 (𝑅 = Lu,Y) compounds, neither DFT nor DFT +U with the self-consistently determined U is enough to create a band gap, however a supercell with hydrogen distortions creates a small gap whose magnitude increases when performing DFT +U with self-consistently determined U values. Furthermore, correlation effects, in turn, have a moderate influence on the coupled structural and electronic properties of doped 𝑅⁢H 3 compounds and may be important when considering the competition between structural distortions and superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1980

Density response of the mesospheric sodium layer to gravity wave perturbations

Lidar observations of the mesospheric sodium layer often reveal wavelike features moving through the layer. It is often assumed that these features are a layer density response to gravity waves. Chiu and Ching (1978) described the approximate form of the linear response of atmospheric layers to gravity waves. In this paper, their results are used to predict the response of the sodium layer to gravity waves. These simulations are compared with experimental observations and a good correlation is found between the two. Because of the thickness of the sodium layer and the density gradients found in it, a linear model of the layer response is not always adequate to describe gravity wave-sodium layer interactions. Inclusion of nonlinearities in the layer response is briefly discussed. Experimental data is seen to contain features consistent with the predicted nonlinearities.

Shelton, J. D.↗
DOE OSTI2022

Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations

It has been known for more than a decade that the gauge variance of the kinetic energy density τ leads to additional terms in the magnetic orbital rotation Hessian used in linear-response time-dependent density functional theory (TDDFT), affecting excitation energies obtained with τ-dependent exchange–correlation functionals. While previous investigations found that a correction scheme based on the paramagnetic current density has a small effect on benchmark results, we report more pronounced effects here, in particular, for the popular M06-2X functional and for some other meta-generalized gradient approximations (mGGAs). In the first part of this communication, this is shown by a reassessment of a set of five Ni(II) complexes for which a previous benchmark study that did not impose gauge invariance has found surprisingly large errors for excitation energies obtained with M06-2X. These errors are more than halved by restoring gauge invariance. The variable importance of imposing gauge invariance for different mGGA-based functionals can be rationalized by the derivative of the mGGA exchange energy integrand with respect to τ. In the second part, a large set of valence excitations in small main-group molecules is analyzed. For M06-2X, several selected n → π* and π→π$^{*}_{⊥}$ excitations are heavily gauge-dependent with average changes of –0.17 and –0.28 eV, respectively, while π→π$^{*}_{∥}$ excitations are marginally affected (–0.04 eV). Similar patterns, but of the opposite signs, are found for SCAN0. Here, the results suggest that reevaluation of previous gauge variant TDDFT results based on M06-2X and other mGGA functionals is warranted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Three-state harmonic models for photoinduced charge transfer

A widely used strategy for simulating the charge transfer between donor and acceptor electronic states in an all-atom anharmonic condensedphase system is based on invoking linear response theory to describe the system in terms of an effective spin-boson model Hamiltonian. Extending this strategy to photoinduced charge transfer processes requires also taking into consideration the ground electronic state in addition to the excited donor and acceptor electronic states. In this paper, we revisit the problem of describing such nonequilibrium processes in terms of an effective three-state harmonic model. We do so within the framework of nonequilibrium Fermi’s golden rule (NE-FGR) in the context of photoinduced charge transfer in the carotenoid–porphyrin–C 60 (CPC 60 ) molecular triad dissolved in explicit tetrahydrofuran (THF). To this end, we consider different ways for obtaining a three-state harmonic model from the equilibrium autocorrelation functions of the donor–acceptor, donor–ground, and acceptor–ground energy gaps, as obtained from all-atom molecular dynamics simulations of the CPC 60 /THF system. The quantum-mechanically exact time-dependent NE-FGR rate coefficients for two different charge transfer processes in two different triad conformations are then calculated using the effective three-state model Hamiltonians as well as a hierarchy of more approximate expressions that lead to the instantaneous Marcus theory limit. Our results show that the photoinduced charge transfer in CPC 60 /THF can be described accurately by the effective harmonic three-state models and that nuclear quantum effects are small in this system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Heat transport in liquid water from first-principles and deep neural network simulations

In this work, we compute the thermal conductivity of water within linear response theory from equilibrium molecular dynamics simulations, by adopting two different approaches. In one, the potential energy surface (PES) is derived on the fly from the electronic ground state of density functional theory (DFT) and the corresponding analytical expression is used for the energy flux. In the other, the PES is represented by a deep neural network (DNN) trained on DFT data, whereby the PES has an explicit local decomposition and the energy flux takes a particularly simple expression. By virtue of a gauge invariance principle, established by Marcolongo, Umari, and Baroni, the two approaches should be equivalent if the PES were reproduced accurately by the DNN model. We test this hypothesis by calculating the thermal conductivity, at the GGA (PBE) level of theory, using the direct formulation and its DNN proxy, finding that both approaches yield the same conductivity, in excess of the experimental value by approximately 60%. Besides being numerically much more efficient than its direct DFT counterpart, the DNN scheme has the advantage of being easily applicable to more sophisticated DFT approximations, such as meta-GGA and hybrid functionals, for which it would be hard to derive analytically the expression of the energy flux. We find in this way that a DNN model, trained on meta-GGA (SCAN) data, reduces the deviation from experiment of the predicted thermal conductivity by about 50%, leaving the question open as to whether the residual error is due to deficiencies of the functional, to a neglect of nuclear quantum effects in the atomic dynamics, or, likely, to a combination of the two.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2008

Linear dynamic range enhancement in a CMOS imager

A CMOS imager with increased linear dynamic range but without degradation in noise, responsivity, linearity, fixed-pattern noise, or photometric calibration comprises a linear calibrated dual gain pixel in which the gain is reduced after a pre-defined threshold level by switching in an additional capacitance. The pixel may include a novel on-pixel latch circuit that is used to switch in the additional capacitance.

Pain, Bedabrata↗
DOE OSTI2025

Solving reaction dynamics with quantum computing algorithms

The description of quantum many-body dynamics is extremely challenging on classical computers, as it can involve many degrees of freedom. However, the time evolution of quantum states is a natural application for quantum computers that are designed to efficiently perform unitary transformations. Here, in this paper, we study quantum algorithms for response functions, relevant for describing different reactions governed by linear response. We focus on nuclear-physics applications and consider a qubit-efficient mapping on the lattice, which can efficiently represent the large volumes required for realistic scattering simulations. For the case of a contact interaction, we develop an algorithm for time evolution based on the Trotter approximation that scales logarithmically with the lattice size and is combined with quantum phase estimation. We eventually focus on the nuclear two-body system and a typical response function relevant for electron scattering as an example. We also investigate ground-state preparation and examine the total circuit depth required for a realistic calculation and the hardware noise level required to interpret the signal.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1989

Vortex creep and the internal temperature of neutron stars - Linear and nonlinear response to a glitch

The dynamics of pinned superfluid in neutron stars is determined by the thermal 'creep' of vortices. Vortex creep can respond to changes in the rotation rate of the neutron star crust and provide the observed types of dynamical relaxation following pulsar glitches. It also gives rise to energy dissipation, which determines the thermal evolution of pulsars once the initial heat content has been radiated away. The different possible regimes of vortex creep are explored, and it is shown that the nature of the dynamical response of the pinned superfluid evolves with a pulsar's age. Younger pulsars display a linear regime, where the response is linear in the initial perturbation and is a simple exponential relaxation as a function of time. A nonliner response, with a characteristic nonlinear dependence on the initial perturbation, is responsible for energy dissipation and becomes the predominant mode of response as the pulsar ages. The transition from the linear to the nonlinear regime depends sensitively on the temperature of the neutron star interior. A preliminary review of existing postglitch observations is given within this general evolutionary framework.

Alpar, M. A.↗
NASA NTRS1978

A voltage to frequency converter for astronomical photometry

A voltage to frequency converter (VFC) for general use with photomultipliers is described. For high light levels, when the dead-time corrections for a photon counter would be excessive, the VFC maintains a linear response and allows the recording of data at high time resolution. Results of laboratory tests are given for the signal-to-noise characteristics, linearity, stability, and transient response of the VFC when used in conjunction with EMI 9658 and RCA C31034 photomultipliers.

Dunham, E.↗
DOE OSTI2024

Neural Networks to Find the Optimal Forcing for Offsetting the Anthropogenic Climate Change Effects

Abstract Of great relevance to climate engineering is the systematic relationship between the radiative forcing to the climate system and the response of the system, a relationship often represented by the linear response function (LRF) of the system. However, estimating the LRF often becomes an ill-posed inverse problem due to high-dimensionality and nonunique relationships between the forcing and response. Recent advances in machine learning make it possible to address the ill-posed inverse problem through regularization and sparse system fitting. Here, we develop a convolutional neural network (CNN) for regularized inversion. The CNN is trained using the surface temperature responses from a set of Green’s function perturbation experiments as imagery input data together with data sample densification. The resulting CNN model can infer the forcing pattern responsible for the temperature response from out-of-sample forcing scenarios. This promising proof of concept suggests a possible strategy for estimating the optimal forcing to negate certain undesirable effects of climate change. The limited success of this effort underscores the challenges of solving an inverse problem for a climate system with inherent nonlinearity. Significance Statement Predicting the climate response for a given climate forcing is a direct problem, while inferring the forcing for a given desired climate response is often an inverse, ill-posed, problem, posing a new challenge to the climate community. This study makes the first attempt to infer the radiative forcing for a given target pattern of global surface temperature response using a deep learning approach. The resulting deeply trained convolutional neural network inversion model shows promise in capturing the forcing pattern corresponding to a given surface temperature response, with a significant implication on the design of an optimal solar radiation management strategy for curbing global warming. This study also highlights the technical challenges that future research should prioritize in seeking feasible solutions to the inverse climate problem.

Ren, Huiying↗
NASA NTRS1975

A primer for structural response to random pressure fluctuations

A review was made of power spectral methods for determining linear response of structures to random pressure fluctuations. Various simplifying assumptions are made for the purpose of obtaining useful formula for structural response. The transmission of sound through a flexible structure into an interior cavity was also treated.

Dowell, E. H.↗
NASA NTRS1977

The design of hydraulic pressure regulators that are stable without the use of sensing line restrictors or frictional dampers

Parameters controlled in design determine the stability of hydraulic pressure regulators in service. The non-linear sensing line restrictor can provide stability, but degrades the transient response. Linear damping is not always physically realizable and is sensitive to clearance and viscosity. Design relationships are analytically derived through which regulators can be made to be stable without the use of either of these damping means. The analytical distinctions between the parameters derived and those in prior literature are discussed. An analytically derived circuit component that stabilizes an otherwise unstable regulator and its experimental verification is described.

Gold, H.↗
NASA NTRS2018

Fast Linearized Coronagraph Optimizer (FALCO) I: A Software Toolbox for Rapid Coronagraphic Design and Wavefront Correction

The Fast Linearized Coronagraph Optimizer (FALCO) is an open-source toolbox of routines for coronagraphic focal plane wavefront correction. The goal of FALCO is to provide a free, modular framework for the simulation or testbed operation of several common types of coronagraphs. FALCO includes routines for pair-wise probing estimation of the complex electric field and Electric Field Conjugation (EFC) control, and we ask the community to contribute other wavefront correction algorithms. FALCO utilizes and builds upon PROPER, an established optical propagation library. The key innovation in FALCO is the rapid computation of the linearized response matrix for each deformable mirror (DM), which facilitates re-linearization after each control step for faster DM-integrated coronagraph design and wavefront correction experiments. FALCO is freely available as source code in MATLAB at github.com/ajeldorado/falco-matlab and will be available later this year in Python 3 at github.com/ajeldorado/falco-python.

Shaklan, Stuart B.↗
NASA NTRS1976

Concorde noise-induced building vibrations, Sully Plantation - Report no. 2, Chantilly, Virginia

Noise-induced building vibrations associated with Concorde operations were studied. The approach is to record the levels of induced vibrations and associated indoor/outdoor noise levels in selected homes, historic and other buildings near Dulles International Airport. Representative data are presented which were recorded at Sully Plantation, Chantilly, Virginia during the periods of May 20 through May 28, 1976, and June 14 through June 17, 1976. Recorded data provide relationships between the vibration levels of windows, walls, floors, and the noise associated with Concorde operations, other aircraft, and nonaircraft events. The results presented are drawn from the combined May-June data base which is considerably larger than the May data base covered. The levels of window, wall and floor vibratory response resulting from Concorde operations are higher than the vibratory levels associated with conventional aircraft. Furthermore, the vibratory responses of the windows are considerably higher than those of the walls and floors. The window response is higher for aircraft than recorded nonaircraft events and exhibits a linear response relationship with the overall sound pressure level. For a given sound pressure level, the Concorde may cause more vibration than a conventional aircraft due to spectral or other differences. However, the responses associated with Concorde appear to be much more dependent upon sound pressure level than spectral or other characteristics of the noise.

Source record↗
NASA NTRS2002

Effects of Imperfections on the Buckling Response of Compression-Loaded Composite Shells

The results of an experimental and analytical study of the effects of initial imperfections on the buckling and postbuckling response of three unstiffened thin-walled compression-loaded graphite-epoxy cylindrical shells with different orthotropic and quasi-isotropic shell-wall laminates are presented. The results identify the effects of traditional and non-traditional initial imperfections on the non-linear response and buckling loads of the shells. The traditional imperfections include the geometric shell-wall mid-surface imperfect ions that are commonly discussed in the literature on thin shell buckling. The non-traditional imperfections include shell-wall thickness variations local shell-wall ply-gaps associated with the fabrication process, sheltered geometric imperfections, non-uniform applied end loads, and variations in the boundary conditions including the effects of elastic boundary conditions. A high-fidelity non-linear shell analysis procedure that accurately accounts for the effects of these traditional and non-traditional imperfections on the nonlinear response, and buckling loads of the shells is described. The analysis procedure includes a non-linear static analysis that predicts stable response characteristics of the shells and a non-linear transient analysis that predicts unstable response characteristics.

Hilburger, Mark W.↗
DOE OSTI2023

Integrating Reservoirs into the Dissolved Organic Matter Versus Primary Production Paradigm: How Does Chlorophyll-$a$ Change Across Dissolved Organic Carbon Concentrations in Reservoirs?

Primary production in freshwater ecosystems is largely a function of light and nutrient availability, both of which have been changing in many lakes and reservoirs in response to anthropogenic pressures. Recent studies focusing on natural lakes have found a hump-shaped response of primary production (sometimes measured as chlorophyll-$a$) to dissolved organic matter (DOM, measured as dissolved organic carbon, DOC), which has both light-absorbing chromophoric properties and DOM-bound nutrients. We used the United States National Lakes Assessment dataset to integrate reservoirs into this paradigm in comparison with natural lakes and assessed the relative differences in the predicted response’s model structure, regression parameter values, and drivers of the chlorophyll-$a$ residuals. We found that chlorophyll-$a$ in reservoirs exhibited a hump-shaped response to DOC, while natural lakes from this dataset were better fit with a linear response, differing from previous studies focused on boreal lakes. Despite this, reservoirs had a greater maximum chlorophyll-a response compared to natural lakes in this study (45.5 versus 33.8 μg L -1 ), which occurred at a lower DOC concentration threshold (18.3 versus 26.4 mg L -1 ) when compared using quadratic models. Reservoirs had lower median light:nutrient values compared to natural lakes, and greater median surface area and total phosphorus (TP), that can all influence the light environment and the peak chlorophyll-a responses. In both reservoirs and natural lakes, chlorophyll-$a$ residuals were most strongly influenced by TP, where TP < 25-30 µg L -1 suppressed chlorophyll-a residuals and higher TP amplified them. Light:nutrient values were somewhat important predictors, and patterns with chlorophyll-$a$ residuals supported previous work showing low light:nutrient values amplified chlorophyll-$a$ responses and higher values suppressed them. In conclusion, quantifying the shape of the response of primary production to DOM quantity and quality as well as the drivers of the residuals, namely TP for lakes and reservoirs in this dataset, will be important for understanding the effects that changes in water quality may have on primary production and freshwater ecosystem processes.

59 BASIC BIOLOGICAL SCIENCES↗