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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Time-dependent density-functional theory study on nonlocal electron stopping for inertial confinement fusion

Understanding laser–target coupling is of the utmost importance for achieving high performance in laser-direct-drive (LDD) inertial confinement fusion (ICF) experiments. Thus, accurate modeling of electron transport and deposition through ICF-relevant materials and conditions is necessary to quantify the total thermal conduction and ablation. The stopping range is a key transport quantity used in thermal conduction models; in this work, we review the overall role that the electron mean free path (MFP) plays in thermal conduction and hydrodynamic simulations. The currently used modified Lee–More model employs various physics approximations. We discuss a recent model that uses time-dependent density functional theory (TD-DFT) to eliminate these approximations in both the calculation of the electron stopping power and corresponding MFP in conduction zone polystyrene (CH) plasma. In general, the TD-DFT calculations showed a larger MFP (lower stopping power) than the standard modified Lee–More model. Using the TD-DFT results, an analytical model for the electron deposition range, λTD−DFT(ρ,T,K), was devised for CH plasmas between ρ=[0.05−1.05] g/cm3, kBT=[100−1000] eV. We implemented this model into LILAC, for simulations of a National Ignition Facility-scale LDD implosion and compared key physics quantities to ones obtained by simulations using the standard model. The implications of the obtained results and the path moving forward to calculate this same quantity in conduction-zone deuterium–tritium plasmas are further discussed, to hopefully close the understanding gap for laser target coupling in LDD-ICF simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Harnessing deep reinforcement learning to construct time-dependent optimal fields for quantum control dynamics

Here, we present an efficient deep reinforcement learning (DRL) approach to automatically construct time-dependent optimal control fields that enable desired transitions in dynamical chemical systems. Our DRL approach gives impressive performance in constructing optimal control fields, even for cases that are difficult to converge with existing gradient-based approaches. We provide a detailed description of the algorithms and hyperparameters as well as performance metrics for our DRL-based approach. Our results demonstrate that DRL can be employed as an effective artificial intelligence approach to efficiently and autonomously design control fields in quantum dynamical chemical systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Time-dependent Ginzburg-Landau treatment of rf magnetic vortices in superconductors: Vortex semiloops in a spatially nonuniform magnetic field

We apply time-dependent Ginzburg-Landau (TDGL) numerical simulations to study the finite frequency electrodynamics of superconductors subjected to an intense rf magnetic field. Much recent TDGL work has focused on spatially uniform external magnetic fields and largely ignores the Meissner state screening response of the superconductor. In this paper, we solve the TGDL equations for a spatially nonuniform magnetic field created by a point magnetic dipole in the vicinity of a semi-infinite superconductor. A two-domain simulation is performed to accurately capture the effect of the inhomogeneous applied fields and the resulting screening currents. The creation and dynamics of vortex semiloops penetrating deep into the superconductor domain are observed and studied, and the resulting third-harmonic nonlinear response of the sample is calculated. Further, the effect of pointlike defects on vortex semi-loop behavior is also studied. This simulation method will assist our understanding of the limits of superconducting response to intense rf magnetic fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Simulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)

Here, we present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external perturbations. Our method offers insights into nonequilibrium dynamics and excited states across a diverse range of systems, from small organic molecules to large metallic nanoparticles. Benchmarking results demonstrate excellent agreement with established TDDFT implementations and showcase the superior stability of our time integration algorithm, enabling long-term simulations with minimal energy drift. The scalability and efficiency of RMG on massively parallel architectures allow for simulations of complex systems, such as plasmonic nanoparticles with thousands of atoms. Future extensions, including nuclear and spin dynamics, will broaden the applicability of this RT-TDDFT implementation, providing a powerful toolset for studies of photoactive materials, nanoscale devices, and other systems where real-time electronic dynamics is essential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Calculation of the C 12 + C 12 sub-barrier fusion cross section in an imaginary-time-dependent mean field theory

The 12 C + 12 C sub-barrier fusion cross section is calculated within the framework of a time-dependent Hartree-Fock-based classical model using the Feynman path-integral method. The modified astrophysical S* factor is compared to direct and indirect experimental results. A good agreement with the direct data is found. In the lower-energy region where recent analyses of experimental data obtained with the Trojan horse method (THM) lead to contrasting results, the model predicts a nonresonant S* factor half-way between those results. Low-energy resonances revealed in the THM data are added to the calculation, and the relative reaction rate in the Gamow region is calculated. In particular, including 0 + resonances result in some agreement with the THM data. Here, the role of different resonances is discussed in detail, and their influence on the reaction rate at temperatures relevant to stellar evolution is investigated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States

The lack of particle-hole attraction and orbital relaxation within time-dependent density functional theory (TDDFT) lead to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that uses optimized orbitals of the n - 1-electron system as the reference, building orbital relaxation and a proper hole into the initial density. Here, our approach is an exact generalization of the static-exchange approximation that ameliorates the particle-hole interaction error associated with the adiabatic approximation and reduces errors in TDDFT XAS by orders of magnitude. With a statistical performance of just 0.5 eV root-mean-square error and the same computational scaling as TDDFT under the core-valence separation approximation, we anticipate that this approach will be of great utility in XAS calculations of large systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

An Efficient Numerical Algorithm for Solving Coupled Time-Dependent Ginzburg-Landau Equation for Superconductivity and Elasticity

A decoupled finite element algorithm is developed for simulating the vortex dynamics on an elastic superconductor which couples the time-dependent Ginzburg- Landau equation with the complex-valued superconducting order parameter and the vector-valued magnetic potential, and the elasticity equation. We present an iterative algorithm for the decoupled system arising from the time and spatial discretization using a combination of preconditioner, algebraic multigrid method (AMG) and preconditioned conjugate gradient method (PCG). The iterative algorithm allows us to perform large-scale three-dimensional simulations of mesoscale pattern formation during superconducting phase transitions with arbitrary elastic boundary conditions. Here, the performance and efficiency of the algorithm are numerically verified by several benchmark problems, exhibiting up to two orders of magnitude improvement depending on the scale of discrete system compared to the exact solver.

Efficiency↗
DOE OSTI2024

TokaMaker: An open-source time-dependent Grad-Shafranov tool for the design and modeling of axisymmetric fusion devices

Here, in this paper, we present a new static and time-dependent MagnetoHydroDynamic (MHD) equilibrium code, TokaMaker, for axisymmetric configurations of magnetized plasmas, based on the well-known Grad-Shafranov equation. This code utilizes finite element methods on an unstructured triangular grid to enable capturing accurate machine geometry and simple mesh generation from engineering-like descriptions of present and future devices. The new code is designed for ease of use without sacrificing capability and speed through a combination of Python, Fortran, and C/C++ components. A detailed description of the numerical methods of the code, including a novel formulation of the boundary conditions for free-boundary equilibria, and validation of the implementation of those methods using both analytic test cases and cross-code validation is shown. Results show expected convergence across tested polynomial degree for analytic and cross-code test cases.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Observation of time-dependent C P violation and measurement of the branching fraction of B 0 → J / ψ π 0 decays

We present a measurement of the branching fraction and time-dependent charge-parity ( C P ) decay-rate asymmetries in B 0 → J / ψ π 0 decays. The data sample was collected with the Belle II detector at the SuperKEKB asymmetric e + e − collider in 2019–2022 and contains ( 387 ± 6 ) × 10 6 B B ¯ meson pairs from ϒ ( 4 S ) decays. We reconstruct 392 ± 24 signal decays and fit the C P parameters from the distribution of the proper-decay-time difference of the two B mesons. We measure the branching fraction to be ( B 0 → J / ψ π 0 ) = ( 2.00 ± 0.12 ± 0.09 ) × 10 − 5 and the direct and mixing-induced C P asymmetries to be C C P = 0.13 ± 0.12 ± 0.03 and S C P = − 0.88 ± 0.17 ± 0.03 , respectively, where the first uncertainties are statistical and the second are systematic. We observe mixing-induced C P violation with a significance of 5.0 standard deviations for the first time in this mode. Published by the American Physical Society 2025

Adachi, I. (ORCID:0000000322870173)↗
DOE OSTI2022

SANS characterization of time dependent, slow molecular exchange in an SDS micellar system

Here, we have investigated the molecular exchange of sodium dodecyl sulfate (SDS) micelles in aqueous solution by time-resolved small angle neutron scattering (TR-SANS) measurements as a function of the surfactant and salt concentration. Starting with deuterated (d-SDS) and protonated (h-SDS) SDS micelles, surfactant exchange across the micelles leads to a randomized distribution of d-SDS and h-SDS within each micelle. By employing the contrast matching technique, we have studied this randomization process which is a direct measure of the molecular exchange of this system. Our results show that the randomization of the pure h-SDS and d-SDS micelles occurs in two steps: first, an almost instantaneous drop in the scattering intensity is observed where ~80% of the micelles are randomized (contrast matched). After this, micelle randomization progresses slowly spanning over ~100 hours. Importantly, we show that the kinetics in the second step are dominated by the formation of domains rich in either h-SDS, d-SDS and randomized (50 : 50 h-SDS : d-SDS). The slow exchange step is modeled via a phenomenological approach by drawing analogy to the Langmuir adsorption theory. Finally, the effects of the surfactant and salt concentrations on the instantaneous, and the time dependent randomization of SDS micelles are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Efficient end-to-end simulation of time-dependent coherent X-ray scattering experiments

Physical optics simulations for beamlines and experiments allow users to test experiment feasibility and optimize beamline settings ahead of beam time in order to optimize valuable beam time at synchrotron light sources like NSLS-II. Further, such simulations also help to develop and test experimental data processing methods and software in advance. The Synchrotron Radiation Workshop ( SRW ) software package supports such complex simulations. We demonstrate how recent developments in SRW significantly improve the efficiency of physical optics simulations, such as end-to-end simulations of time-dependent X-ray photon correlation spectroscopy experiments with partially coherent undulator radiation (UR). The molecular dynamics simulation code LAMMPS was chosen to model the sample: a solution of silica nanoparticles in water at room temperature. Real-space distributions of nanoparticles produced by LAMMPS were imported into SRW and used to simulate scattering patterns of partially coherent hard X-ray UR from such a sample at the detector. The partially coherent UR illuminating the sample can be represented by a set of orthogonal coherent modes obtained by simulation of emission and propagation of this radiation through the coherent hard X-ray (CHX) scattering beamline followed by a coherent-mode decomposition. GPU acceleration is added for several key functions of SRW used in propagation from sample to detector, further improving the speed of the calculations. The accuracy of this simulation is benchmarked by comparison with experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Probing the Atomic Scale Mechanisms of Time Dependent Dielectric Breakdown in Si/SiO 2 MOSFETs (June 2022)

Here we report on an atomic-scale study of trap generation in the initial/intermediate stages of time-dependent dielectric breakdown (TDDB) in high-field stressed (100) Si/SiO2 MOSFETs using two powerful analytical techniques: electrically detected magnetic resonance (EDMR) and near-zero-field magnetoresistance (NZFMR). We find the dominant EDMR-sensitive traps generated throughout the majority of the TDDB process to be silicon dangling bonds at the (100) Si/SiO2 interface (Pb0 and Pb1 centers) for both the spin-dependent recombination (SDR) and trap-assisted tunneling (SDTAT) processes. We find this generation to be linked to both changes in the calculated interface state densities as well as changes in the NZFMR spectra for recombination events at the interface, indicating a redistribution of mobile magnetic nuclei which we conclude could only be due to the redistribution of hydrogen at the interface. Additionally, we observe the generation of traps known as E’ centers in EDMR measurements at lower experimental temperatures via SDR measurements at the interface. Our work strongly suggests the involvement of a rate-limiting step in the tunneling process between the silicon dangling bonds generated at the interface and the ones generated throughout the oxide.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electron-Ion Dynamics with Time-Dependent Density Functional Theory: Towards Predictive Solar Cell Modeling

This project focussed on two aspects of computational modeling with a view toward application for photovoltaic design: (i) increased reliability of exchange-correlation functionals in time-dependent density functional theory (TDDFT) (a method of choice of the calculation of electronic spectra and dynamics), especially for time-resolved non-perturbative dynamics, and (ii) the development of a practical but rigorously-based method for coupling electronic and nuclear motion via the exact-factorization (EF) approach (a relatively new framework for developing approximations).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Parallel transport dynamics for mixed quantum states with applications to time-dependent density functional theory

Direct simulation of the von Neumann dynamics for a general (pure or mixed) quantum state can often be expensive. One prominent example is the real-time time-dependent density functional theory (rt-TDDFT), a widely used framework for the first principle description of many-electron dynamics in chemical and materials systems. Practical rt-TDDFT calculations often avoid the direct simulation of the von Neumann equation, and solve instead a set of Schrödinger equations, of which the dynamics is equivalent to that of the von Neumann equation. However, the time step size employed by the Schrödinger dynamics is often much smaller. Here, in order to improve the time step size and the overall efficiency of the simulation, we generalize a recent work of the parallel transport (PT) dynamics for simulating pure states [An, Lin, Multiscale Model. Simul. 18, 612, 2020] to general quantum states. The PT dynamics provides the optimal gauge choice, and can employ a time step size comparable to that of the von Neumann dynamics. Going beyond the linear and near adiabatic regime in previous studies, we find that the error of the PT dynamics can be bounded by certain commutators between Hamiltonians, density matrices, and their derived quantities. Such a commutator structure is not present in the Schrödinger dynamics. We demonstrate that the parallel transport-implicit midpoint (PT-IM) method is a suitable method for simulating the PT dynamics, especially when the spectral radius of the Hamiltonian is large. The commutator structure of the error bound, and numerical results for model rt-TDDFT calculations in both linear and nonlinear regimes, confirm the advantage of the PT dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Algorithm advances and applications of time‐dependent first‐principles simulations for ultrafast dynamics

Abstract Far from equilibrium phenomenon is a central theme of contemporary material research. Such phenomenon can exhibit itself in atomic structure and dynamics, but very often it also happens as non‐equilibrium phenomenon in the electronic structure. In ab initio material simulation, density functional theory (DFT) has played an essential role in studying electronic ground state problems. For excited states, besides many‐body perturbation theory, another powerful tool is the time dependent DFT (TDDFT) method. In particular, the real‐time TDDFT (rt‐TDDFT) method can be used to simulate many non‐equilibrium phenomena directly. Here we introduce our works on some algorithm advances based on our recently rt‐TDDFT method. This method uses the plane‐wave basis set, and significantly accelerates its efficiency by increasing the time step from 0.1–1 as in traditional methods to 0.2–0.5 fs. The noncollinear magnetic moments and spin–orbit coupling have also been included in our rt‐TDDFT method. Furthermore, a Boltzmann‐TDDFT algorithm has been developed to solve the hot carrier overheating problem in Ehrenfest dynamics, and a natural orbital branching algorithm has been developed to overcome the mean‐field approximation in Ehrenfest dynamics nuclear trajectory, thus allows stochastic multiple paths in chemical reactions. Utilizing these methods, we have studied the photoinduced ultrafast demagnetization, ultrafast phase transition, energy transfer between plasmon and hot carriers, as well as the high‐energy ion implantation and low‐energy atomic diffusion in semiconductors. We believe the tools as the ones introduced here can enable us to study a wide range of phenomena which are of great interest in modern day material research. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory

Liu, Wen‐Hao↗
DOE OSTI2020

Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

Inspired by the analysis of Kohn–Sham energy densities by Nakai and coworkers, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations. Using ethylene–tetrafluoroethylene and oxyluciferin–water complexes as examples, distinctive distribution patterns were demonstrated for the excitation energy densities of local excitations (within a molecular fragment) and charge-transfer excitations (between molecular fragments). It also provided a simple way to compute the effective energy of both hot carriers (particle and hole) from charge-transfer excitations via an integration of the excitation energy density over the donor and acceptor grid points.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Validation of energetic particle transport models for time-dependent integrated simulations of burning plasmas (Final ST Report)

The major goal of this project is to deliver a suite of validated energetic particle (EP) modeling tools for time-dependent integrated tokamak simulations (with the code TRANSP) that can be used for modeling plasma discharges featuring a substantial EP content, such as burning plasmas. During FY20, issues were resolved with an energetic particle transport model called TGLF-EP, with improvements made to the TGLF-EP workflow, generation of input files, and interpretation of runs on the NERSC supercomputing cluster. The recipient also gave input on simulations with the code TRANSP to reproduce the reference JET discharge, and assessed the accuracy and uncertainties of the simulated B field, current evolution, thermal plasma profiles, stored energy, etc. Input was also given on interpretation of fast-ion instability calculations and recommendations for modifications to JET afterglow discharge for the upcoming DT campaign.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗