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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

AI-powered exploration of molecular vibrations, phonons, and spectroscopy

The vibrational dynamics of molecules and solids play a critical role in defining material properties, particularly their thermal behaviors. However, theoretical calculations of these dynamics are often computationally intensive, while experimental approaches can be technically complex and resource-demanding. Recent advancements in data-driven artificial intelligence (AI) methodologies have substantially enhanced the efficiency of these studies. This review explores the latest progress in AI-driven methods for investigating atomic vibrations, emphasizing their role in accelerating computations and enabling rapid predictions of lattice dynamics, phonon behaviors, molecular dynamics, and vibrational spectra. Key developments are discussed, including advancements in databases, structural representations, machine-learning interatomic potentials, graph neural networks, and other emerging approaches. Compared to traditional techniques, AI methods exhibit transformative potential, dramatically improving the efficiency and scope of research in materials science. The review concludes by highlighting the promising future of AI-driven innovations in the study of atomic vibrations.

Han, Bowen [Oak Ridge National Laboratory (ORNL), ↗
DOE OSTI2016

Correlation of Noise Signature to Pulsed Power Events at the HERMES III Accelerator.

The HERMES III accelerator, which is located at Sandia National Laboratories' Tech Area IV, is the largest pulsed gamma X-ray source in the world. The accelerator is made up of 20 inductive cavities that are charged to 1 MV each by complex pulsed power circuitry. The firing time of the machine components ranges between the microsecond and nanosecond timescales. This results in a variety of electromagnetic frequencies when the accelerator fires. Testing was done to identify the HERMES electromagnetic noise signal and to map it to the various accelerator trigger events. This report will show the measurement methods used to capture the noise spectrum produced from the machine and correlate this noise signature with machine events.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

Particle acceleration in relativistic magnetic flux-merging events

Using analytical and numerical methods (fluid and particle-in-cell simulations) we study a number of model problems involving merger of magnetic flux tubes in relativistic magnetically dominated plasma. Mergers of current-carrying flux tubes (exemplified by the two-dimensional ‘ABC’ structures) and zero-total-current magnetic flux tubes are considered. In all cases regimes of spontaneous and driven evolution are investigated. We identify two stages of particle acceleration during flux mergers: (i) fast explosive prompt X-point collapse and (ii) ensuing island merger. The fastest acceleration occurs during the initial catastrophic X-point collapse, with the reconnection electric field of the order of the magnetic field. During the X-point collapse, particles are accelerated by charge-starved electric fields, which can reach (and even exceed) values of the local magnetic field. The explosive stage of reconnection produces non-thermal power-law tails with slopes that depend on the average magnetization $\unicode[STIX]{x1D70E}$ . For plasma magnetization $\unicode[STIX]{x1D70E}\leqslant 10^{2}$ the spectrum power-law index is $p>2$ ; in this case the maximal energy depends linearly on the size of the reconnecting islands. For higher magnetization, $\unicode[STIX]{x1D70E}\geqslant 10^{2}$ , the spectra are hard, $p<2$ , yet the maximal energy $\unicode[STIX]{x1D6FE}_{\text{max}}$ can still exceed the average magnetic energy per particle, ${\sim}\unicode[STIX]{x1D70E}$ , by orders of magnitude (if $p$ is not too close to unity). The X-point collapse stage is followed by magnetic island merger that dissipates a large fraction of the initial magnetic energy in a regime of forced magnetic reconnection, further accelerating the particles, but proceeds at a slower reconnection rate.

Physics↗
DOE OSTI2016

THE EFFECT OF COOLING ON PARTICLE TRAJECTORIES AND ACCELERATION IN RELATIVISTIC MAGNETIC RECONNECTION

The maximum synchrotron burnoff limit of 160 MeV represents a fundamental limit to radiation resulting from electromagnetic particle acceleration in one-zone ideal plasmas. In magnetic reconnection, however, particle acceleration and radiation are decoupled because the electric field is larger than the magnetic field in the diffusion region. We carry out two-dimensional particle-in-cell simulations to determine the extent to which magnetic reconnection can produce synchrotron radiation above the burnoff limit. We use the test particle comparison (TPC) method to isolate the effects of cooling by comparing the trajectories and acceleration efficiencies of test particles incident on such a reconnection region with and without cooling them. We find that the cooled and uncooled particle trajectories are typically similar during acceleration in the reconnection region, and derive an effective limit on particle acceleration that is inversely proportional to the average magnetic field experienced by the particle during acceleration. Using the calculated distribution of this average magnetic field as a function of uncooled final particle energy, we find analytically that cooling does not affect power-law particle energy spectra except at energies far above the synchrotron burnoff limit. Finally, we compare fully cooled and uncooled simulations of reconnection, confirming that the synchrotron burnoff limit does not produce a cutoff in the particle energy spectrum. Our results indicate that the TPC method accurately predicts the effects of cooling on particle acceleration in relativistic reconnection, and that, even far above the burnoff limit, the synchrotron energy of radiation produced in reconnection is not limited by cooling.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

A fully coupled two-level Schwarz preconditioner based on smoothed aggregation for the transient multigroup neutron diffusion equations

The neutron multigroup diffusion equations is an important approximation of the neutron transport equation, and has been widely used for studying the motion of neutrons and their interactions with the stationary background materials. Solving the multigroup diffusion equations faces challenging because many variables are coupled together and a lot of computing resources are required. In this paper, we focus on the development of a scalable parallel algorithm framework for the system of equations arising from the discretization of the multigroup diffusion equations using a finite element method in space and using an implicit scheme in time. The parallel agorithm framweork consists of an inexact Jacobian-free Newton for the nonlinear equations, a Krylov subspace method for the Jacobian system and a parallel Schwarz preconditioner for the acceleration of the algorithm convergence. A coarse space based on smoothed aggregation is introduced to construct a two-level method to improve the parallel performance of the Schwarz preconditioner. We numerically shown that compared with the one-level method, the proposed two-level method works significantly better in terms of the number of linear iterations and the compute time for a system of equations with millions of unknowns and a supercomputer with thousands of processors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Projection-to-Born-improved subtractions at NNLO

While the current frontier in fixed-order precision for collider observables is N 3 LO, important steps are necessary to consolidate NNLO cross-section predictions with improved stability and efficiency. Slicing methods have been successfully applied to obtain NNLO and N 3 LO predictions, but have shown poor performance in the presence of fiducial cuts due to large kinematical power corrections. In this paper we implement Projection-to-Born-improved q T (P2B q T ) and jettiness (P2Bτ 0 ) subtractions for a large class of color singlet processes in MCFM. This method allows for the efficient evaluation of fiducial power corrections in any non-local subtraction scheme using a Projection-to-Born subtraction. We demonstrate the significant numerical improvements of this method based on fiducial Drell-Yan and Higgs cross-sections. Moreover, with fiducial power corrections removed via this method, the leading-logarithmic power corrections that have only been calculated without fiducial cuts can be included, further improving the calculations. For di-photon production with photon isolation, we devise a novel method in combination with P2B-improved subtractions, which we name P2B γ τ 0 , and P2B γ q T for the two subtraction schemes, respectively. This method allows the inclusion of both fiducial power corrections due to kinematic cuts on the photons and a set of isolation power corrections in the fragmentation channel where a quark may enter the isolation cone. We find significant improvements in the convergence of NNLO di-photon cross-sections with photon isolation cuts, demonstrating that it is possible to achieve a stable and efficient calculation of di-photon cross-sections using slicing methods.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

A model and variance reduction method for computing statistical outputs of stochastic elliptic partial differential equations

We present a model and variance reduction method for the fast and reliable computation of statistical outputs of stochastic elliptic partial differential equations. Our method consists of three main ingredients: (1) the hybridizable discontinuous Galerkin (HDG) discretization of elliptic partial differential equations (PDEs), which allows us to obtain high-order accurate solutions of the governing PDE; (2) the reduced basis method for a new HDG discretization of the underlying PDE to enable real-time solution of the parameterized PDE in the presence of stochastic parameters; and (3) a multilevel variance reduction method that exploits the statistical correlation among the different reduced basis approximations and the high-fidelity HDG discretization to accelerate the convergence of the Monte Carlo simulations. The multilevel variance reduction method provides efficient computation of the statistical outputs by shifting most of the computational burden from the high-fidelity HDG approximation to the reduced basis approximations. Furthermore, we develop a posteriori error estimates for our approximations of the statistical outputs. Based on these error estimates, we propose an algorithm for optimally choosing both the dimensions of the reduced basis approximations and the sizes of Monte Carlo samples to achieve a given error tolerance. We provide numerical examples to demonstrate the performance of the proposed method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Particle-in-cell simulation of laser wakefield accelerators with oblique lasers in quasicylindrical geometry

In the studies of optical injections in laser or beam-driven wakefield accelerators, there is a frequent demand for using obliquely propagating assistant lasers in particle-in-cell simulations. In conventional methods, this is only possible in either two- or three-dimensional Cartesian geometries, which have the drawbacks of either lack of fidelity for the actual situation or requiring a huge amount of computational resources. In this work, we develop a new method that uses an expression-defined oblique laser field to simulate such situations in quasicylindrical geometry particle-in-cell simulations, having the advantages of both maintaining good fidelity and saving computational resources. As an example, we use this method in the scissor-cross ionization injection scheme for the optimization of the injected beam quality. This method is widely applicable to particle injections with assistant lasers in wakefield accelerators, as long as the assistant lasers only influence the injected particles during the injection process. Published by the American Physical Society 2025

Ma, Minghao (ORCID:0009000602317775)↗
DOE OSTI2026

ShiftKit

ShiftKit is a modular, science-focused domain adaptation framework for PyTorch, built around clean interfaces for fast implementation of different deep learning architectures, datasets, and domain adaptation methods.

Ciprijanovic, Aleksandra [Fermi National Accelerat↗
DOE OSTI2021

High Performance Superconducting Undulator Development

Initial Phase I work has involved a collaborative technical analysis of the superconducting magnet design. ANL has provided CMI with a history of the SCAPE prototype including the short 0.5m wet coil versions as well as thoughts on possible manufacturing methods.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

MO-F-CAMPUS-I-03: GPU Accelerated Monte Carlo Technique for Fast Concurrent Image and Dose Simulation

Purpose: To develop an accurate and fast Monte Carlo (MC) method of simulating CT that is capable of correlating dose with image quality using voxelized phantoms. Methods: A realistic voxelized phantom based on patient CT data, XCAT, was used with a GPU accelerated MC code for helical MDCT. Simulations were done with both uniform density organs and with textured organs. The organ doses were validated using previous experimentally validated simulations of the same phantom under the same conditions. Images acquired by tracking photons through the phantom with MC require lengthy computation times due to the large number of photon histories necessary for accurate representation of noise. A substantial speed up of the process was attained by using a low number of photon histories with kernel denoising of the projections from the scattered photons. These FBP reconstructed images were validated against those that were acquired in simulations using many photon histories by ensuring a minimal normalized root mean square error. Results: Organ doses simulated in the XCAT phantom are within 10% of the reference values. Corresponding images attained using projection kernel smoothing were attained with 3 orders of magnitude less computation time compared to a reference simulation using many photon histories. Conclusion: Combining GPU acceleration with kernel denoising of scattered photon projections in MC simulations allows organ dose and corresponding image quality to be attained with reasonable accuracy and substantially reduced computation time than is possible with standard simulation approaches.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Method for energy dither of a particle beam

A method for varying the wavelength of a free electron laser (FEL) by applying an energy dither to the charged particles supplying the FEL. Bunches of charged particle beams are accelerated by cavities that are operated at a harmonic of the bunch repetition rate. The method involves adding one or more secondary radiofrequency accelerator cavities after the primary beam transport and near the wiggler to apply a fluctuation between individual bunches with a pseudo-random distribution. The secondary radiofrequency accelerator cavities provide fine variations of the beam energy about a nominal operating point. Operating a free electron laser (FEL) with a 1% change in the electron beam energy via the added secondary cavities will result in a 2% wavelength variation of the FEL output.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

GPU Acceleration of Large-Scale Full-Frequency GW Calculations

Many-body perturbation theory is a powerful method to simulate electronic excitations in molecules and materials starting from the output of density functional theory calculations. By implementing the theory efficiently so as to run at scale on the latest leadership high-performance computing systems it is possible to extend the scope of GW calculations. Here, we present a GPU acceleration study of the full-frequency GW method as implemented in the WEST code. Excellent performance is achieved through the use of (i) optimized GPU libraries, e.g., cuFFT and cuBLAS, (ii) a hierarchical parallelization strategy that minimizes CPU-CPU, CPU-GPU, and GPU-GPU data transfer operations, (iii) nonblocking MPI communications that overlap with GPU computations, and (iv) mixed precision in selected portions of the code. A series of performance benchmarks has been carried out on leadership high-performance computing systems, showing a substantial speedup of the GPU-accelerated version of WEST with respect to its CPU version. Good strong and weak scaling is demonstrated using up to 25 920 GPUs. Finally, we showcase the capability of the GPU version of WEST for large-scale, full-frequency GW calculations of realistic systems, e.g., a nanostructure, an interface, and a defect, comprising up to 10 368 valence electrons.

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

SU-E-T-47: A Monte Carlo Model of a Spot Scanning Proton Beam Based On a Synchrotron Proton Therapy Accelerator

Purpose: To build the model of a spot scanning proton beam for the dose calculation of a synchrotron proton therapy accelerator, which is capable of accelerating protons from 50 up to 221 MeV. Methods: The spot scanning beam nozzle is modeled using TOPAS code, a simulation tool based on Geant4.9.6. The model contained a beam pipe vacuum window, a beam profile monitor, a drift chamber, two plane-parallel ionization chambers, and a spot-position monitor consisted of a multiwire ionization chamber. A water phantom is located with its upstream surface at the isocenter plane. The initial proton beam energy and anglar deflection are modeled using a Gaussian distribution with FWHM (Full Widths at Half Maximum) deponding on its beam energy. The phase space file (PSF) on a virtual surface located at the center between the two magnets is recorded. PSF is used to analyze the pencil beam features and offset the pencil beam position. The source model parameters are verificated by fitting the simulated Result to the measurement. Results: The simulated percentage depth dose (PDD) and lateral profiles of scanning pencil beams of various incident proton energies are verificated to the measurement. Generally the distance to agreement (DTA) of Bragg peaks is less than 0.2cm. The FWHM of Gaussian anglar distribution was adjusted to fit the lateral profile difference between the simulation and the measurement to less than 2∼3cm. Conclusion: A Monte Carlo model of a spot scanning proton beam was bullt based on a synchrotron proton therapy accelerator. This scanning pencil beam model will be as a block to build the broad proton beam as a proton TPS dose verification tool.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Closeout Report ARRA supplement to DE-FG02-08ER41546, 03/15/2010 to 03/14/2011 - Advanced Transfer Map Methods for the Description of Particle Beam Dynamics

The ARRA funds were utilized to acquire a cluster of high performance computers, consisting of one Altus 2804 Server based on a Quad AMD Opteron 6174 12C with 4 2.2 GHz nodes of 12 cores each, resulting in 48 directly usable cores; as well as a Relion 1751 Server using an Intel Xeon X5677 consisting of 4 3.46 GHz cores supporting 8 threads. Both systems run the Unix flavor CentOS, which is designed for use without need of updates, which greatly enhances their reliability. The systems are used to operate our COSY INFINITY environment which supports MPI parallelization. The units arrived at MSU in September 2010, and were taken into operation shortly thereafter.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

LENS: Learning Enabled Network Synthesis

RTRC and UMD have developed novel machine learning based methods under the ARPA-E DIFFERENTIATE program for rapid acceleration of hypothesis generation in complex architecture design spaces involving both discrete choices of component inclusion and interconnection and continuous parametric decisions. The project named Learning Enabled Network Synthesis (LENS) further demonstrated the developed methods on challenging electrical power converter design problems by identifying the most suitable circuit topologies and simultaneously selecting the most appropriate components to achieve optimized design of power converter with improved performances. We demonstrated that LENS could enable exploration of very large design space of circuit topologies and components by addressing the limitations of conventional design process in non-linear, high switching speed, multi-dimensional power converter design and optimization. The key innovation developed in LENS is the seamless integration of statistical learning and logical reasoning techniques and building on the individual strengths of these techniques for rapid hypothesis discovery. The main component of LENS comprises of: 1) Graph Reasoning Engine (GRE) to enforce composition rules that rapidly reject all discrete architectures that are composed incorrectly and generates an adaptive database of feasible designs which can be used by ML modules, 2) Graph Generative Learning module which is a deep neural network based generative model for graph architectures which can enable design space exploration beyond the dataset generated by the GRE, 3) Graph Reduced Order Model (ROM) for graph domains for accelerating computation of output metrics, and 4) Active learning and Rule Discovery module for sample efficient learning and extracting logical rules from the learned ML models which will be integrated in the GRE to enhance the filtering effectiveness. LENS approach can be applied to any design domains where designs can be represented as multi-attribute graphs. The LENS team integrated the various technical innovations listed above into an optimization pipeline and exercised the optimization pipeline on the converter design problem. The LENS project demonstrated that the developed AI/ML technologies can be used to generate novel converter circuits >45x faster than experts on chosen use-cases. This can enable faster design space exploration and identification of new designs which are not considered by experts due to the increasing design space complexity. This has significant potential impact on the public and energy needs of the country. It is currently estimated that 30% of all electrical powers generated passes through power converters. The future estimate is that 80% of all power generated would be passing through converters. LENS fills a critical gap in this space since by accelerating the design process the designers would be able to generate more efficient converters which can lead to significant energy savings for the country.

42 ENGINEERING↗
DOE OSTI2016

Dose enhancement in radiotherapy of small lung tumors using inline magnetic fields: A Monte Carlo based planning study

Purpose: To report on significant dose enhancement effects caused by magnetic fields aligned parallel to 6 MV photon beam radiotherapy of small lung tumors. Findings are applicable to future inline MRI-guided radiotherapy systems. Methods: A total of eight clinical lung tumor cases were recalculated using Monte Carlo methods, and external magnetic fields of 0.5, 1.0, and 3 T were included to observe the impact on dose to the planning target volume (PTV) and gross tumor volume (GTV). Three plans were 6 MV 3D-CRT plans while 6 were 6 MV IMRT. The GTV’s ranged from 0.8 to 16 cm{sup 3}, while the PTV’s ranged from 1 to 59 cm{sup 3}. In addition, the dose changes in a 30 cm diameter cylindrical water phantom were investigated for small beams. The central 20 cm of this phantom contained either water or lung density insert. Results: For single beams, an inline magnetic field of 1 T has a small impact in lung dose distributions by reducing the lateral scatter of secondary electrons, resulting in a small dose increase along the beam. Superposition of multiple small beams leads to significant dose enhancements. Clinically, this process occurs in the lung tissue typically surrounding the GTV, resulting in increases to the D{sub 98%} (PTV). Two isolated tumors with very small PTVs (3 and 6 cm{sup 3}) showed increases in D{sub 98%} of 23% and 22%. Larger PTVs of 13, 26, and 59 cm{sup 3} had increases of 9%, 6%, and 4%, describing a natural fall-off in enhancement with increasing PTV size. However, three PTVs bounded to the lung wall showed no significant increase, due to lack of dose enhancement in the denser PTV volume. In general, at 0.5 T, the GTV mean dose enhancement is around 60% lower than that at 1 T, while at 3 T, it is 5%–60% higher than 1 T. Conclusions: Monte Carlo methods have described significant and predictable dose enhancement effects in small lung tumor plans for 6 MV radiotherapy when an external inline magnetic field is included. Results of this study indicate that future clinical inline MRI-guided radiotherapy systems will be able to deliver a dosimetrically superior treatment to small (PTV < 15 cm{sup 3}), isolated lung tumors over non-MRI-Linac systems. This increased efficacy coincides with the reimbursement in the United States of lung CT screening and the likely rapid growth in the number of patients with small lung tumors to be treated with radiotherapy.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2015

Calibration of GafChromic EBT3 for absorbed dose measurements in 5 MeV proton beam and {sup 60}Co γ-rays

Purpose: To study EBT3 GafChromic film in low-energy protons, and for comparison purposes, in a reference {sup 60}Co beam in order to use it as a calibrated dosimetry system in the proton irradiation facility under construction within the framework of the Oncological Therapy with Protons (TOP)-Intensity Modulated Proton Linear Accelerator for RadioTherapy (IMPLART) Project at ENEA-Frascati, Italy. Methods: EBT3 film samples were irradiated at the Istituto Nazionale di Fisica Nucleare—Laboratori Nazionali di Legnaro, Italy, with a 5 MeV proton beam generated by a 7 MV Van de Graaff CN accelerator. The nominal dose rates used were 2.1 Gy/min and 40 Gy/min. The delivered dose was determined by measuring the particle fluence and the energy spectrum in air with silicon surface barrier detector monitors. A preliminary study of the EBT3 film beam quality dependence in low-energy protons was conducted by passively degrading the beam energy. EBT3 films were also irradiated at ENEA-National Institute of Ionizing Radiation Metrology with gamma radiation produced by a {sup 60}Co source characterized by an absorbed dose to water rate of 0.26 Gy/min as measured by a calibrated Farmer type ionization chamber. EBT3 film calibration curves were determined by means of a set of 40 film pieces irradiated to various doses ranging from 0.5 Gy to 30 Gy absorbed dose to water. An EPSON Expression 11000XL color scanner in transmission mode was used for film analysis. Scanner response stability, intrafilm uniformity, and interfilm reproducibility were verified. Optical absorption spectra measurements were performed on unirradiated and irradiated EBT3 films to choose the most sensitive color channel to the dose range used. Results: EBT3 GafChromic films show an under response up to about 33% for low-energy protons with respect to {sup 60}Co gamma radiation, which is consistent with the linear energy transfer dependence already observed with higher energy protons, and a negligible dose-rate dependence in the 2–40 Gy/min range. Short- and long-term scanner stabilities were 0.5% and 1.5%, respectively; film uniformity and reproducibility were better than 0.5%. Conclusions: The main purpose of this study was to implement EBT3 dosimetry in the proton low-energy radiobiology line of the TOP-IMPLART accelerator, having a maximum energy of 7 MeV. Low-energy proton and {sup 60}Co calibrated sources were used to investigate the behavior of film response vs to be written in italicum dose. The calibration in 5 MeV protons is currently used for dose assessment in the radiobiological experiments at the TOP-IMPLART accelerator carried out at that energy value.

60 APPLIED LIFE SCIENCES↗