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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

Calculation of intensity of high energy muon groups observed deep underground

The intensity of narrow muon groups observed in Kolar Gold Field (KGF) at the depth of 3375 m.w.e. was calculated in terms of quark-gluon strings model for high energy hadron - air nuclei interactions by the method of direct modeling of nuclear cascade in the air and muon propagation in the ground for normal primary cosmic ray composition. The calculated intensity has been found to be approx. 10 to the 4 times less than one observed experimentally.

Vavilov, Y. N.↗
NASA NTRS2011

Z-Pinch Fusion Propulsion

Fusion-based nuclear propulsion has the potential to enable fast interplanetary transportation. Shorter trips are better for humans in the harmful radiation environment of deep space. Nuclear propulsion and power plants can enable high Ispand payload mass fractions because they require less fuel mass. Fusion energy research has characterized the Z-Pinch dense plasma focus method. (1) Lightning is form of pinched plasma electrical discharge phenomena. (2) Wire array Z-Pinch experiments are commonly studied and nuclear power plant configurations have been proposed. (3) Used in the field of Nuclear Weapons Effects (NWE) testing in the defense industry, nuclear weapon x-rays are simulated through Z-Pinch phenomena.

Miernik, Janie↗
DOE OSTI2025

Reconstruction of beam parameters and betatron radiation spectra measured with a Compton spectrometer

The photon flux resulting from high-energy electron beam interactions with high-field systems, such as those found in the upcoming FACET-II experiments at the SLAC National Accelerator Laboratory, yields deep insight into the electron beam’s underlying dynamics during the interaction. However, extracting this information is an intricate process. To demonstrate how to approach this challenge using modern methods, this paper utilizes simulated data that models plasma wakefield acceleration-derived betatron radiation in experiments to determine reliable methods of reconstructing key beam and beam-plasma interaction properties. For betatron radiation measurements, translating the observed 200⁢ keV to 30⁢ MeV photon double-differential energy-angle spectra obtained from an advanced Compton spectrometer requires testing multiple methods to optimize the pipeline from its response to incident electron beam information. The paper compares maximum likelihood estimation and machine learning to refine the translation of photon spectra into precise electron beam metrics, such as spot size, energy, and emittance, enhancing the understanding of beam behavior within these dense, high-field environments. We also introduce machine learning and the expected maximization algorithm to reconstruct the primary photon spectrum, employing a multilayer neural network for regression analysis of the energy and angle spectra. With appropriate modifications, the advanced methods reproduce relevant incident beam parameters with high accuracy, even for beam sizes in the <10 μ⁢m range. This capacity is critical to understanding intense beam propagation and its optimization in plasma.

Beam code development & simulation techniques↗
NASA NTRS2016

First Flight of the Gamma-Ray Imager Polarimeter for Solar Flares (GRIPS) Instrument

The Gamma-Ray Imager/Polarimeter for Solar ares (GRIPS) instrument is a balloon-borne telescope designed to study solar-flare particle acceleration and transport. We describe GRIPS's first Antarctic long-duration flight in January 2016 and report preliminary calibration and science results. Electron and ion dynamics, particle abundances and the ambient plasma conditions in solar flares can be understood by examining hard X-ray (HXR) and gamma-ray emission (20 keV to 10 MeV). Enhanced imaging, spectroscopy and polarimetry of flare emissions in this energy range are needed to study particle acceleration and transport questions. The GRIPS instrument is specifically designed to answer questions including: What causes the spatial separation between energetic electrons producing hard X-rays and energetic ions producing gamma-ray lines? How anisotropic are the relativistic electrons, and why can they dominate in the corona? How do the compositions of accelerated and ambient material vary with space and time, and why? GRIPS's key technological improvements over the current solar state of the art at HXR/gamma-ray energies, the Reuven Ramaty High Energy Solar Spectroscopic Imager (RHESSI), include 3D position-sensitive germanium detectors (3D-GeDs) and a single-grid modulation collimator, the multi-pitch rotating modulator (MPRM). The 3D-GeDs have spectral FWHM resolution of a few hundred keV and spatial resolution less than 1cu mm. For photons that Compton scatter, usually greater or equal to 150 keV, the energy deposition sites can be tracked, providing polarization measurements as well as enhanced background reduction through Compton imaging. Each of GRIPS's detectors has 298 electrode strips read out with ASIC/FPGA electronics. In GRIPS's energy range, indirect imaging methods provide higher resolution than focusing optics or Compton imaging techniques. The MPRM grid-imaging system has a single-grid design which provides twice the throughput of a bi-grid imaging system like RHESSI. The grid is composed of 2.5 cm deep tungsten-copper slats, and quasi-continuous FWHM angular coverage from 12.5-162 arcsecs are achieved by varying the slit pitch between 1-13 mm. This angular resolution is capable of imaging the separate magnetic loop footpoint emissions in a variety of are sizes. In comparison, RHESSI's 35-arcsec resolution at similar energies makes the footpoints resolvable in only the largest ares.

Duncan, Nicole↗
DOE OSTI2025

Explainable and Differentiable Reinforcement Learning for Multi-objective Optimization in Particle Accelerators

Operating particle accelerators involves optimizing multiple goals simultaneously, which can be challenging due to trade-offs among objectives. While evolutionary algorithms like the genetic algorithm (GA) have been used for various Multi-Objective Optimization (MOO) tasks, they are not inherently suited for complex control problems. This talk highlights two variations of Reinforcement Learning (RL) for concurrently optimizing heat load and trip rates at the Continuous Electron Beam Accelerator Facility (CEBAF). The problem involves strict constraints on individual states, actions, and overall energy requirements of the beam. First, this talk highlights how differentiability can be harnessed through a Deep Differentiable Reinforcement Learning (DDRL) approach to address MOO issues within particle accelerators. We examine the DDRL method alongside Model Free Reinforcement Learning (MFRL), GA, and Bayesian Optimization (BO). The performance of these methods is assessed by generating a Pareto-front for two objectives. Our findings indicate that DDRL excels in handling high-dimensional problems more effectively than MFRL, BO, and GA. Next, we will show integration of explainable physics-based constraints into RL algorithms to enhance trans- parency and trust in decision-making processes by enabling users to verify that agents adhere to established physical principles. This surrogate function can be modeled using neural networks or sparse dictionary mod- els. By examining the mathematical form of the learned constraint function, we are able to confirm the agent has learned to use the established physics of each environment provided but the surrogate model. In addi- tion, we find that the introduction of a mathematical functional dictionary based surrogate model enables our reinforcement learning algorithms to reliably converge for difficult high-dimensional accelerator controls environments.

Rajput, Kishansingh [Thomas Jefferson National Acc↗
DOE OSTI2026

A novel catalytic method for low-energy CO2 capture

High-energy associated with slow absorption-desorption kinetics remains a major challenge of all chemisorption-based CO2 capture technologies, particularly during solvent regeneration. A novel catalytic sorption system, based on aqueous piperidine (C5H10-NH) activated by a deep eutectic solvent (DES), was developed in this research to overcome the challenge.

CO2 capture↗
NASA NTRS2017

Board Level Proton Testing Book of Knowledge for NASA Electronic Parts and Packaging Program

This book of knowledge (BoK) provides a critical review of the benefits and difficulties associated with using proton irradiation as a means of exploring the radiation hardness of commercial-off-the-shelf (COTS) systems. This work was developed for the NASA Electronic Parts and Packaging (NEPP) Board Level Testing for the COTS task. The fundamental findings of this BoK are the following. The board-level test method can reduce the worst case estimate for a board's single-event effect (SEE) sensitivity compared to the case of no test data, but only by a factor of ten. The estimated worst case rate of failure for untested boards is about 0.1 SEE/board-day. By employing the use of protons with energies near or above 200 MeV, this rate can be safely reduced to 0.01 SEE/board-day, with only those SEEs with deep charge collection mechanisms rising this high. For general SEEs, such as static random-access memory (SRAM) upsets, single-event transients (SETs), single-event gate ruptures (SEGRs), and similar cases where the relevant charge collection depth is less than 10 μm, the worst case rate for SEE is below 0.001 SEE/board-day. Note that these bounds assume that no SEEs are observed during testing. When SEEs are observed during testing, the board-level test method can establish a reliable event rate in some orbits, though all established rates will be at or above 0.001 SEE/board-day. The board-level test approach we explore has picked up support as a radiation hardness assurance technique over the last twenty years. The approach originally was used to provide a very limited verification of the suitability of low cost assemblies to be used in the very benign environment of the International Space Station (ISS), in limited reliability applications. Recently the method has been gaining popularity as a way to establish a minimum level of SEE performance of systems that require somewhat higher reliability performance than previous applications. This sort of application of the method suggests a critical analysis of the method is in order. This is also of current consideration because the primary facility used for this type of work, the Indiana University Cyclotron Facility (IUCF) (also known as the Integrated Science and Technology (ISAT) hall), has closed permanently, and the future selection of alternate test facilities is critically important. This document reviews the main theoretical work on proton testing of assemblies over the last twenty years. It augments this with review of reported data generated from the method and other data that applies to the limitations of the proton board-level test approach. When protons are incident on a system for test they can produce spallation reactions. From these reactions, secondary particles with linear energy transfers (LETs) significantly higher than the incident protons can be produced. These secondary particles, together with the protons, can simulate a subset of the space environment for particles capable of inducing single event effects (SEEs). The proton board-level test approach has been used to bound SEE rates, establishing a maximum possible SEE rate that a test article may exhibit in space. This bound is not particularly useful in many cases because the bound is quite loose. We discuss the established limit that the proton board-level test approach leaves us with. The remaining possible SEE rates may be as high as one per ten years for most devices. The situation is actually more problematic for many SEE types with deep charge collection. In cases with these SEEs, the limits set by the proton board-level test can be on the order of one per 100 days. Because of the limited nature of the bounds established by proton testing alone, it is possible that tested devices will have actual SEE sensitivity that is very low (e.g., fewer than one event in 1 × 10(exp 4) years), but the test method will only be able to establish the limits indicated above. This BoK further examines other benefits of proton board-level testing besides hardness assurance. The primary alternate use is the injection of errors. Error injection, or fault injection, is something that is often done in a simulation environment. But the proton beam has the benefit of injecting the majority of actual SEEs without risk of something being missed, and without the risk of simulation artifacts misleading the SEE investigation.

Guertin, Steven M.↗
DOE OSTI2025

Efficient and assured reinforcement learning-based building HVAC control with heterogeneous expert-guided training

Abstract Building heating, ventilation, and air conditioning (HVAC) systems account for nearly half of building energy consumption and $$20\%$$ of total energy consumption in the US. Their operation is also crucial for ensuring the physical and mental health of building occupants. Compared with traditional model-based HVAC control methods, the recent model-free deep reinforcement learning (DRL) based methods have shown good performance while do not require the development of detailed and costly physical models. However, these model-free DRL approaches often suffer from long training time to reach a good performance, which is a major obstacle for their practical deployment. In this work, we present a systematic approach to accelerate online reinforcement learning for HVAC control by taking full advantage of the knowledge from domain experts in various forms . Specifically, the algorithm stages include learning expert functions from existing abstract physical models and from historical data via offline reinforcement learning, integrating the expert functions with rule-based guidelines, conducting training guided by the integrated expert function and performing policy initialization from distilled expert function. Moreover, to ensure that the learned DRL-based HVAC controller can effectively keep room temperature within the comfortable range for occupants, we design a runtime shielding framework to reduce the temperature violation rate and incorporate the learned controller into it. Experimental results demonstrate up to 8.8 X speedup in DRL training from our approach over previous methods, with low temperature violation rate.

Xu, Shichao↗
DOE OSTI2026

Federated learning for 2D synchrotron x-ray diffractometry: a cross-institutional approach for phase quantification of Ti–6Al–4V alloy

High-energy Two dimensional (2D) synchrotron x-ray diffractometry provides important insights into the atomistic structure and phase evolution of materials, yet traditional analysis methods remain complex, knowledge-intensive, and computationally demanding. Deep-learning models offer a powerful alternative for automating their analysis. Institutions that hold these datasets may be unwilling to share their data due to privacy and security policies, as well as the challenges associated with large-scale data transfer. As a result, models trained on local datasets often perform well only on their own data but exhibit bias and poor generalization across different instruments or facilities. To overcome these limitations, we explore federated learning (FL) for 2D synchrotron diffractograms, enabling collaborative model training without exchanging raw data. In this study, 2D synchrotron diffractograms of Ti–6Al–4V alloy collected from two independent facilities are used to train convolutional neural networks for predicting the β-phase volume fraction. Experimental results show that federated global models significantly outperform locally trained models in terms of generalization and achieve accuracy comparable to centralized trained models. These findings demonstrate the potential of FL to enable secure, cross-institutional collaboration and enhance the scalability of deep-learning-based materials characterization.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Topology-Aware Reinforcement Learning for Voltage Control: Centralized and Decentralized Strategies

Volt-VAR control (VVC) methods based on deep reinforcement learning (DRL) can effectively control distribution grid voltage and minimize power loss by implementing corrective and preventive control measures on the reactive power output of inverter-based distributed energy resources (DERs). However, model-free DRL-based VVC approaches usually cannot capture the important topological feature of the power system since they use a fully-connected network (FCN) to deliver the action. Therefore, this paper proposes a graph convolutional network (GCN)-based DRL approach that can employ the topological information of the network to take better control action for regulating the voltage. Our implementation allows for both centralized and decentralized configurations, utilizing a single agent and multiple agents respectively. Although the centralized GCN-based DRL approach has its advantages of minimizing voltage fluctuation and power loss, it is not suitable for large scale power systems due to its challenges in terms of scalability, computation speed and potential single points of failure. Therefore, these problems can be resolved using the decentralized GCN-based DRL approach. Moreover, to ensure the safe operation of the model, our proposed approach incorporates an exponential barrier function while formulating the reward function for each agent. To validate performance of the proposed approaches, the proposed model is tested on modified IEEE test systems and the performances are measured in terms on voltage fluctuation reduction, minimization of power loss and computational speed. Finally, the results show that the proposed topology-aware approach outperforms the FCN-based DRL approach in terms of reducing voltage fluctuation and minimizing power loss of the network. Moreover, it is shown that the decentralized GCN-based DRL has faster computational speed than other approaches.

42 ENGINEERING↗
NASA NTRS2018

Using the Hottest Particles in the Universe to Probe Icy Solar System Worlds

We present results of our Phase 1 NIAC Study to determine the feasibility of developing a competitive, low cost, low power, low mass passive instrument to measure ice depth on outer planet ice moons, such as Europa, Ganymede, Callisto, and Enceladus. Indirect measurements indicate that liquid water oceans are likely present beneath the icy shells of such moons (see e.g.,the JPL press release "The Solar System and Beyond is Awash in Water"), which has important astrobiological implications. Determining the thickness of these ice shells is challenging given spacecraft SWaP (Size, Weight and Power) resources. The current approach uses a suite of instruments, including a high power, massive ice penetrating radar. The instrument under study, called PRIDE (Passive Radio Ice Depth Experiment) exploits a remarkable confluence between methods from the high energy particle physics and the search for extraterrestrial life within the solar system. PRIDE is a passive receiver of a naturally occurring radio frequency (RF) signal generated by interactions of deep penetrating Extremely High Energy (> 10^18 eV) cosmic ray neutrinos. It could measure ice thickness directly, and at a significant savings to spacecraft resources. At RF frequencies the transparency of modeled Europan ice is up to many km, so an RF sensor in orbit can observe neutrino interactions to great depths, and thereby probe the thickness of the ice layer.

Exploration↗
DOE OSTI2024

Using the Principals of Electrochemistry to Understand and Overcome the Complicated Degradation Mechanisms of Silicon Anodes in Lithium-Ion Batteries [Slides]

Battery technology is the most significant problem facing widespread market adoption of battery electric vehicles (BEVs). The low energy density of state-of-the-art lithium-ion electrode materials leaves BEV owners and prospective buyers with lower ranges than a comparable internal combustion engine (ICE) vehicle, and vulnerable to a nascent fast charging network. Silicon has the potential to increase the anode energy density by nearly ten times compared to the incumbent material (graphite) and make BEVs a more competitive transportation option. However, lithiated silicon is extremely reactive towards components of the electrolyte and forms a heterogeneous, complicated, and dynamic solid at its surface known as the solid electrolyte interphase (SEI). Ideally, the SEI would passivate the silicon surface, but continuous chemical degradation persists even when the battery is not operating. This reactivity reduces silicon anode lifetimes well below the necessary standards for BEVs. The NREL-led Silicon Consortium Project is dedicated to understanding and solving these mechanisms of degradation. Here, I will discuss an electrochemical method that provides deep insights into the silicon interface during battery operation. I will link these observations to fundamental electrochemical principals and how they translate into actionable strategies that extend the lifetime of silicon anodes.

25 ENERGY STORAGE↗
DOE OSTI2025

Machine Learning-Based Energy Estimation for Sterile Neutrino Searches in the NOνA Experiment

This dissertation presents a search for sterile neutrinos using Monte Carlo datasets and experimental data from the NOνA experiment. This work introduces novel machine learning techniques for energy reconstruction in neutral current events. A deep learning-based energy estimator was developed and integrated into the analysis framework. Using this new energy estimator, the sensitivity to sterile neutrino-induced oscillations is evaluated and presented. Furthermore, the dissertation explores potential methods for further improvement of the analysis.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

HDBind: encoding of molecular structure with hyperdimensional binary representations

Traditional methods for identifying “hit” molecules from a large collection of potential drug-like candidates rely on biophysical theory to compute approximations to the Gibbs free energy of the binding interaction between the drug and its protein target. These approaches have a significant limitation in that they require exceptional computing capabilities for even relatively small collections of molecules. Increasingly large and complex state-of-the-art deep learning approaches have gained popularity with the promise to improve the productivity of drug design, notorious for its numerous failures. However, as deep learning models increase in their size and complexity, their acceleration at the hardware level becomes more challenging. Hyperdimensional Computing (HDC) has recently gained attention in the computer hardware community due to its algorithmic simplicity relative to deep learning approaches. The HDC learning paradigm, which represents data with high-dimension binary vectors, allows the use of low-precision binary vector arithmetic to create models of the data that can be learned without the need for the gradient-based optimization required in many conventional machine learning and deep learning methods. This algorithmic simplicity allows for acceleration in hardware that has been previously demonstrated in a range of application areas (computer vision, bioinformatics, mass spectrometery, remote sensing, edge devices, etc.). To the best of our knowledge, our work is the first to consider HDC for the task of fast and efficient screening of modern drug-like compound libraries. We also propose the first HDC graph-based encoding methods for molecular data, demonstrating consistent and substantial improvement over previous work. We compare our approaches to alternative approaches on the well-studied MoleculeNet dataset and the recently proposed LIT-PCBA dataset derived from high quality PubChem assays. We demonstrate our methods on multiple target hardware platforms, including Graphics Processing Units (GPUs) and Field Programmable Gate Arrays (FPGAs), showing at least an order of magnitude improvement in energy efficiency versus even our smallest neural network baseline model with a single hidden layer. Our work thus motivates further investigation into molecular representation learning to develop ultra-efficient pre-screening tools. We make our code publicly available at https://github.com/LLNL/hdbind.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Semi-inclusive deep-inelastic scattering on a polarized spin-1 target. II. Deuteron and spectator nucleon tagging

We develop the theoretical framework for semi-inclusive deep-inelastic scattering on a polarized spin-1 target and apply it to scattering on the polarized deuteron with spectator nucleon tagging. In Part I (previous article), we present the general form of the semi-inclusive cross section and polarization observables for the spin-1 target. In Part II (this article), we consider deep-inelastic scattering on the polarized deuteron with spectator nucleon tagging as a special case of target fragmentation. Methods of light-front quantization are employed to separate nuclear and hadronic structure in the high-energy process and achieve a composite description. The light-front wave function of the polarized deuteron is obtained from a rotationally covariant three-dimensional wave function in the center-of-mass frame of the proton-neutron system. The tagged structure functions are computed in the impulse approximation. The momentum and spin distribution of the active nucleon are controlled by the deuteron polarization and the detected spectator momentum (𝐷/𝑆 wave ratio). The cross section and spin asymmetries are evaluated for general deuteron polarization (vector and tensor, longitudinal and transverse) as functions of the spectator momentum. Tensor-polarized spin asymmetries of order unity are achieved for spectator momenta of approximately 300 MeV, which select configurations with a large 𝐷 wave. Sum rules for the tagged spin structure functions are derived. The results can be used for simulations of spectator tagging in future polarized fixed-target experiments (Jefferson Lab) or at the Electron-Ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2010

Variations of Cloud and Radiative Properties of Boundary-layer and Deep Convective Systems with Sea Surface Temperature Anomalies

Gridded monthly-mean satellite data contain compositing information from different cloud system types and clear-sky environments. To isolate the variations of cloud physical properties of an individual cloud system type with its environment, orbital data are needed. In this study, we will analyze the variations of cloud and radiative properties of boundary-layer clouds and deep convective cloud systems with sea surface temperature (SST) anomalies. We use Terra-CERES (Clouds and the Earth s Radiant Energy System) Level 2 data to classify distinct cloud objects defined by cloud-system types (deep convection, boundary-layer cumulus, stratocumulus and overcast clouds), sizes, geographic locations, and matched large-scale environments. This analysis method identifies a cloud object as a contiguous region of the Earth with a single dominant cloud-system type. It determines the shape and size of the cloud object from the satellite data and the cloud-system selection criteria. The statistical properties of the identified cloud objects are analyzed in terms of probability density functions (PDFs) of a single property or joint PDFs between two properties. The SST anomalies are defined as the differences from five-year annual-cycle means. Individual cloud objects are sorted into one of five equal size subsets, with the matched SST anomalies ranging from the most negative to the most positive values, for a given size category of deep convective cloud objects, boundary-layer cumulus, stratocumulus and overcast cloud objects. The PDFs of cloud and radiative properties for deep convective cloud objects (between 30 S and 30 N) are found to largely similar among the five SST anomaly subsets except for the lowest SST anomaly subset. The different characteristics from this SST anomaly subset may be related to some cloud objects resulting from equatorward movement of extratropical cloud systems. This result holds true for all three different size categories (measured by equivalent diameters of 100-150, 150-300 and > 300 km). The PDFs of cloud and radiative properties for boundary-layer cloud types are more variable for macrophysical properties than for microphysical properties, due probably to different large-scale environments where these cloud objects are formed. Implications of these results for the cloud feedback will also be discussed.

Xu, Kuan-Man↗
DOE OSTI2024

Scalable Risk Assessment of Rare Events in Power Systems With Uncertain Wind Generation and Loads

Risk assessment of rare events has become increasingly important in power system planning and operation with the increasing integration of renewable energy and the presence of system uncertainties. However, quantifying the risk posed by rare events via the traditional method, i.e., Monte Carlo sampling (MCS), incurs substantial computational expense stemming from the vast ensemble of power flow simulations. To accelerate the assessment, this paper proposes a Deep Neural Network (DNN)-kernelized vector-valued Gaussian Process (VVGP) approach with excellent computational efficiency while maintaining high accuracy. Consequently, serving as a surrogate model for the power flow solver, the DNN-kernelized VVGP enables significantly faster but accurate risk assessment compared to the power flow solver. The developed surrogate model evaluates low-order N - k events that contain more than 90% instances by adeptly capturing the topological features while the high-order N - k events are assessed via a power flow solver, thereby striking a balance between computational efficiency and uncertainty quantification accuracy. Moreover, the model incorporates a Support Vector Machine (SVM) classifier to resample concerning low-probability tail events to counteract the biases potentially introduced during the DNN-kernelized VVGP evaluations. Simulations conducted on the modified IEEE 24-bus, 118-bus, and European 1354-bus systems demonstrate that the proposed method maintains the accuracy benchmark set by MCS while significantly reducing computational demands in large-scale power systems as compared to other state-of-the-art methods.

17 WIND ENERGY↗
DOE OSTI2025

Quantum Simulation of Molecular Dynamics Processes─A Benchmark Study Using a Classical Simulator and Present-Day Quantum Hardware

Here, we explore how the fundamental problems in quantum molecular dynamics can be modeled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes propagation of a free wave packet, vibration of a harmonic oscillator, and tunneling through a barrier. Each of these problems starts with the initial wave packet setup. Although Qiskit provides a general method for initializing wave functions, in most cases it generates deep quantum circuits. While these circuits perform well on noiseless simulators, they suffer from excessive noise on quantum hardware. To overcome this issue, we designed a shallower quantum circuit for preparing a Gaussian-like initial wave packet, which improves the performance of real hardware. Next, quantum circuits are implemented to apply the kinetic and potential energy operators for the evolution of a wave function over time. The results of our modeling on classical emulators of quantum hardware agree perfectly with the results obtained using the traditional (classical) methods. This serves as a benchmark and demonstrates that the quantum algorithms and Qiskit codes we developed are accurate. However, the results obtained on the actual quantum hardware available today, such as IBM’s superconducting qubits and IonQ’s trapped ions, indicate large discrepancies due to hardware limitations. This work highlights both the potential and challenges of using quantum computers to solve fundamental quantum molecular dynamics problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗