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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A general approach to seismic inversion with automatic differentiation

Imaging Earth structure or seismic sources from seismic data involves minimizing a target misfit function, and is commonly solved through gradient-based optimization. The adjoint-state method has been developed to compute the gradient efficiently; however, its implementation can be time-consuming and difficult. We develop a general seismic inversion framework to calculate gradients using reverse-mode automatic differentiation. The central idea is that adjoint-state methods and reverse-mode automatic differentiation are mathematically equivalent. Here, the mapping between numerical PDE simulation and deep learning allows us to build a seismic inverse modeling library, ADSeismic, based on deep learning frameworks, which supports high performance reverse-mode automatic differentiation on CPUs and GPUs. We demonstrate the performance of ADSeismic on inverse problems related to velocity model estimation, rupture imaging, earthquake location, and source time function retrieval. ADSeismic has the potential to solve a wide variety of inverse modeling applications within a unified framework.

58 GEOSCIENCES↗
NASA NTRS1992

VME rollback hardware for time warp multiprocessor systems

The purpose of the research effort is to develop and demonstrate innovative hardware to implement specific rollback and timing functions required for efficient queue management and precision timekeeping in multiprocessor discrete event simulations. The previously completed phase 1 effort demonstrated the technical feasibility of building hardware modules which eliminate the state saving overhead of the Time Warp paradigm used in distributed simulations on multiprocessor systems. The current phase 2 effort will build multiple pre-production rollback hardware modules integrated with a network of Sun workstations, and the integrated system will be tested by executing a Time Warp simulation. The rollback hardware will be designed to interface with the greatest number of multiprocessor systems possible. The authors believe that the rollback hardware will provide for significant speedup of large scale discrete event simulation problems and allow multiprocessors using Time Warp to dramatically increase performance.

Robb, Michael J.↗
DOE OSTI2017

Support of A Summer School Workshop and Workshop Focused on Theory and Applications of Time-Dependent Density Functional Theory

The first US-based summer school and workshop on Time-Dependent Density Functional Theory (TDDFT) was held July 11-21, 2017 in Telluride, CO. This grant provided funding to enable 33 students to attend the school, specifically with lodging and registration fee reductions. TDDFT is increasingly used in computational molecular and materials science to calculate electronic-excitation spectra and dynamics in a wide variety of applications, including photocatalysis, photo-controlled bond dissociation, and light-induced charge transfer. Software development in this community targets multiple software packages, many of which are open source, such as octopus, NWchem and Qb@ll, which are the ones our school focused on. The goal of this first iteration was to create a home for a national community of scholars, including users and developers, with a deep understanding of TDDFT, its capabilities, limitations, and high-performance computing context. We used this opportunity to explore interest in such an event in the future and based on overwhelmingly positive feedback from students and teachers, we intend to hold a similar school+workshop every two years in the US, in order to maintain the high level of interest that we witnessed and the enthusiasm amongst participants.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Dynamic Rupture Modeling of the 1999 Chi-Chi, Taiwan Earthquake Using 3DFinite Element Method. Sensitivity Analysis of Slip Rate Function to Model Parameters of Crustal Weak-Zone

The main objective of this study was the dynamic rupture modeling of the M7.3 1999 Chi-Chi, Taiwan earthquake. The purpose of the numerical modeling was two folded. First, using models of rupture dynamics, derive kinematic rupture characteristics, including spatial and temporal variations of the slip rate time history and rupture speed, in the long-period ground motion generation area (LMGA), strong motion generation areas (SMGAs) and background fault area for a thrust shallow rupture. Second, investigate the sensitivity of source time function characteristics in the LMGA and SMGA areas to model parameterization of low-velocity weak zone, such as thickness and shear wave velocity.

58 GEOSCIENCES↗
DOE OSTI2016

Real time propagation of the exact two component time-dependent density functional theory

We report the development of a real time propagation method for solving the time-dependent relativistic exact two-component density functional theory equations (RT-X2C-TDDFT). The method is fundamentally non-perturbative and may be employed to study nonlinear responses for heavy elements which require a relativistic Hamiltonian. Here, we apply the method to several group 12 atoms as well as heavy-element hydrides, comparing with the extensive theoretical and experimental studies on this system, which demonstrates the correctness of our approach. Because the exact two-component Hamiltonian contains spin-orbit operators, the method is able to describe the non-zero transition moment of otherwise spin-forbidden processes in non-relativistic theory. Furthermore, the two-component approach is more cost effective than the full four-component approach, with similar accuracy. The RT-X2C-TDDFT will be useful in future studies of systems containing heavy elements interacting with strong external fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Excited State Properties of Point Defects in Semiconductors and Insulators Investigated with Time-Dependent Density Functional Theory

Here, we present a formulation of spin-conserving and spin-flip hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of solid-state systems with hundreds to thousands of atoms. We discuss an implementation on both GPU- and CPU-based architectures along with several acceleration techniques. We then apply our formulation to the study of several point defects in semiconductors and insulators, specifically the negatively charged nitrogen-vacancy and neutral silicon-vacancy centers in diamond, the neutral divacancy center in 4H silicon carbide, and the neutral oxygen-vacancy center in magnesium oxide. Our results highlight the importance of taking into account structural relaxations in excited states in order to interpret and predict optical absorption and emission mechanisms in spin defects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Modeling solvation effects in real-space and real-time within density functional approaches

The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a dielectric environment, typically liquid solvents. In this contribution, we develop a methodology to account for solvation effects in real-space (and real-time) (TD)DFT calculations. The boundary elements method is used to calculate the solvent reaction potential in terms of the apparent charges that spread over the van der Waals solute surface. In a real-space representation, this potential may exhibit a Coulomb singularity at grid points that are close to the cavity surface. We propose a simple approach to regularize such singularity by using a set of spherical Gaussian functions to distribute the apparent charges. We have implemented the proposed method in the OCTOPUS code and present results for the solvation free energies and solvatochromic shifts for a representative set of organic molecules in water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1979

Two-dimensional random surface model for asperity-contact in elastohydrodynamic lubrication

Relations for the asperity-contact time function during elastohydrodynamic lubrication of a ball bearing are presented. The analysis is based on a two-dimensional random surface model, and actual profile traces of the bearing surfaces are used as statistical sample records. The results of the analysis show that transition from 90 percent contact to 1 percent contact occurs within a dimensionless film thickness range of approximately four to five. This thickness ratio is several times large than reported in the literature where one-dimensional random surface models were used. It is shown that low pass filtering of the statistical records will bring agreement between the present results and those in the literature.

Coy, J. J.↗
DOE OSTI2015

A new time dependent density functional algorithm for large systems and plasmons in metal clusters

A new algorithm to solve the Time Dependent Density Functional Theory (TDDFT) equations in the space of the density fitting auxiliary basis set has been developed and implemented. The method extracts the spectrum from the imaginary part of the polarizability at any given photon energy, avoiding the bottleneck of Davidson diagonalization. The original idea which made the present scheme very efficient consists in the simplification of the double sum over occupied-virtual pairs in the definition of the dielectric susceptibility, allowing an easy calculation of such matrix as a linear combination of constant matrices with photon energy dependent coefficients. The method has been applied to very different systems in nature and size (from H{sub 2} to [Au{sub 147}]{sup −}). In all cases, the maximum deviations found for the excitation energies with respect to the Amsterdam density functional code are below 0.2 eV. The new algorithm has the merit not only to calculate the spectrum at whichever photon energy but also to allow a deep analysis of the results, in terms of transition contribution maps, Jacob plasmon scaling factor, and induced density analysis, which have been all implemented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2018

Impact-Seismic Investigations of the InSight Mission

Impact investigations will be an important aspect of the InSight mission. One of the scientific goals of the mission is a measurement of the current impact rate at Mars. Impacts will additionally inform the major goal of investigating the interior structure of Mars. In this paper, we review the current state of knowledge about seismic signals from impacts on the Earth, Moon, and laboratory experiments. We describe the generalized physical models that can be used to explain these signals. A discussion of the appropriate source time function for impacts is presented, along with spectral characteristics including the cutoff frequency and its dependence on impact momentum. Estimates of the seismic efficiency (ratio between seismic and impact energies) vary widely. Our preferred value for the seismic efficiency at Mars is 5 × 10−4, which we recommend using until we can measure it during the InSight mission, when seismic moments are not used directly. Effects of the material properties at the impact point and at the seismometer location are considered. We also discuss the processes by which airbursts and acoustic waves emanate from bolides, and the feasibility of detecting such signals. We then consider the case of impacts on Mars. A review is given of the current knowledge of present-day cratering on Mars: the current impact rate, characteristics of those impactors such as velocity and directions, and the morphologies of the craters those impactors create. Several methods of scaling crater size to impact energy are presented. The Martian atmosphere, although thin, will cause fragmentation of impactors, with implications for the resulting seismic signals. We also benchmark several different seismic modeling codes to be used in analysis of impact detections, and those codes are used to explore the seismic amplitude of impactinduced signals as a function of distance from the impact site. We predict a measurement of the current impact flux will be possible within the timeframe of the prime mission (one Mars year) with the detection of ∼ a few to several tens of impacts. However, the error bars on these predictions are large. Specific to the InSight mission, we list discriminators of seismic signals from impacts that will be used to distinguish them from marsquakes. We describe the role of the InSight Impacts Science Theme Group during mission operations, including a plan for possible night-time meteor imaging. The impacts detected by these methods during the InSight mission will be used to improve interior structure models, measure the seismic efficiency, and calculate the size frequency distribution of current impacts.

Ingrid Daubar↗
DOE OSTI2015

Time-dependent density functional theory for open systems with a positivity-preserving decomposition scheme for environment spectral functions

Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Excited-State Densities from Time-Dependent Density Functional Response Theory

While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting densities in real space obtained with different exchange-correlation functional approximations or how nonadiabatic approximations developed for energies of states of double-excitation character perform for their densities. Here we derive an expression directly in real space for the excited-state density, which includes the case of nonadiabatic kernels and consequently is able, for the first time, to yield densities of states of double-excitation character. Under some well-defined simplifications, we compare the performance of the local-density approximation and exact-exchange approximation, which are in a sense at the opposite extremes of the fundamental functional approximations, on local and charge-transfer excitations in one-dimensional model systems and show that the dressed Time-Dependent Density Functional Theory (TDDFT) approach gives good densities of double excitations.

approximation↗
DOE OSTI2021

Nonlocal and nonadiabatic Pauli potential for time-dependent orbital-free density functional theory

Time-dependent orbital-free density functional theory is an efficient ab initio method for calculating the electronic dynamics of large systems. In comparison to standard time-dependent density functional theory, it computes only a single electronic state regardless of system size, but it requires an additional time-dependent Pauli potential term. Herein we propose a nonadiabatic and nonlocal Pauli potential whose main ingredients are the time-dependent particle and current densities. Our calculations of the optical spectra of metallic and semiconductor clusters indicate that nonlocal and nonadiabatic time-dependent orbital-free density functional theory performs accurately for metallic systems and semiquantitatively for semiconductors. This paper opens the door to wide applicability of time-dependent orbital-free density functional theory for nonequilibrium electron and electron-nuclear dynamics of complex materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Comparison of real-time and linear-response time-dependent density functional theories for molecular chromophores ranging from sparse to high densities of states

We assess the performance of real-time time-dependent density functional theory (RT-TDDFT) for the calculation of absorption spectra of 12 organic dye molecules relevant to photovoltaics and dye sensitized solar cells with 8 exchange-correlation functionals (3 traditional, 3 global hybrids, and 2 range-separated hybrids). We compare the calculations with traditional linear-response (LR) TDDFT. In addition, we demonstrate the efficacy of the RT-TDDFT approach to calculate wide absorption spectra of two large chromophores relevant to photovoltaics and molecular switches.

calculation↗
DOE OSTI2015

Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach

We revisit the formalism for analytic derivative couplings between excited states in time-dependent density functional theory (TDDFT). We derive and implement these couplings using quadratic response theory, then numerically compare this response-theory formulation to couplings implemented previously based on a pseudo-wavefunction formalism and direct differentiation of the Kohn-Sham determinant. Numerical results, including comparison to full configuration interaction calculations, suggest that the two approaches perform equally well for many molecular systems, provided that the underlying DFT method affords accurate potential energy surfaces. The response contributions are found to be important for certain systems with high symmetry, but can be calculated with only a moderate increase in computational cost beyond what is required for the pseudo-wavefunction approach. In the case of spin-flip TDDFT, we provide a formal proof that the derivative couplings obtained using response theory are identical to those obtained from the pseudo-wavefunction formulation, which validates our previous implementation based on the latter formalism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Solvent effects and charge transfer states in organic photovoltaics: a time-dependent density functional theory study on the PCPDTBT:PCBM low band gap system

Long-range corrected time-dependent density functional theory has been used to study the solvent effect on excited state properties of PCPDTBT:PCBM (Poly[2,6-(4,4-dimethyl-4H-cyclopenta[2,1-b:3,4-b']-dithiophene)-alt-4,7-(2,1,3-benzothiadiazole)]:[6,6]-Phenyl-C61-butyric acid methyl ester) molecular system. A polarizable continuum model has been applied within the linear response (LR) and state-specific (SS) approaches to account for the dielectric environment. Here, the results show that the influence of the solvent depends on the nature of the excitations. For neutral excitonic states that are essentially localized on a single molecule, the solvent has little or no effects on the excitation energies according to both solvent schemes. On the other hand, for states with a significant amount of charge transfer (CT), the SS approach predicts a sufficient decline in the excitation energy as the dielectric constant increases so that the CT state can be stabilized to the lowest excited state, whereas the LR counterpart shows almost no change. The comparison of two solvent approaches is discussed.

36 MATERIALS SCIENCE↗