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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package

Abstract We present a new implementation of real‐time time‐dependent density functional theory (RT‐TDDFT) for calculating excited‐state dynamics of periodic systems in the open‐source Python‐based PySCF software package. Our implementation uses Gaussian basis functions in a velocity gauge formalism and can be applied to periodic surfaces, condensed‐phase, and molecular systems. As representative benchmark applications, we present optical absorption calculations of various molecular and bulk systems and a real‐time simulation of field‐induced dynamics of a (ZnO) 4 molecular cluster on a periodic graphene sheet. We present representative calculations on optical response of solids to infinitesimal external fields as well as real‐time charge‐transfer dynamics induced by strong pulsed laser fields. Due to the widespread use of the Python language, our RT‐TDDFT implementation can be easily modified and provides a new capability in the PySCF code for real‐time excited‐state calculations of chemical and material systems.

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

Molecular simulation using transfer-learned potentials for the disordered nanoscale structure of nitrogen-doped nanoporous carbons

Machine learning (ML)-based molecular dynamics (MD) simulations of the formation of a class of N-doped nanoporous carbons are performed to assess their disordered partially graphitized nanoscale structure. The study is motivated by the effectiveness of so-called nitrogen assembly carbons (NACs) for catalysis applications. Benchmark simulations for pure-C disordered graphitic systems reveal the importance of reliably capturing the vdW component of the potentials in order to accurately describe the tendency for layering of disordered graphene-like sheets. In our modeling, this is achieved by a transfer learning strategy incorporating features of the energetics from the optB88-vdW DFT functional into potentials initially trained with a less expensive functional, thereby providing a superior description of the pure-C systems. Generation from MD simulations of realistic partially graphitized structures is significantly more challenging for N-doped versus for pure C systems. However, such structures are achieved by a tailored MD simulation protocol mimicking the experimental synthesis process and in particular incorporating an annealing and subsequent quenching stages. Simulated PXRD patterns effectively reproduce the features of experimental observations for NACs, including the appearance of a prominent but broad (002) peak at around 25, and the development of another weaker feature associated with in-layer ordering of mixed C-N graphene-like sheets.

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

QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems

We present a new software module, QRCODE (Quantum Research for Calculating Optically Driven Excitations), for massively parallelized real-time time-dependent density functional theory (RT-TDDFT) calculations of periodic systems in the open-source Qbox software package. Our approach utilizes a custom implementation of a fast Fourier transformation scheme that significantly reduces inter-node message passing interface (MPI) communication of the major computational kernel and shows impressive scaling up to 16,344 CPU cores. In addition to improving computational performance, QRCODE contains a suite of various time propagators for accurate RT-TDDFT calculations. As benchmark applications of QRCODE, we calculate the current density and optical absorption spectra of hexagonal boron nitride (h-BN) and photo-driven reaction dynamics of the ozone-oxygen reaction. We also calculate the second and higher harmonic generation of monolayer and multi-layer boron nitride structures as examples of large material systems. Our optimized implementation of RT-TDDFT in QRCODE enables large-scale calculations of real-time electron dynamics of chemical and material systems with enhanced computational performance and impressive scaling across several thousand CPU cores.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2011

Tuning collective communication for Partitioned Global Address Space programming models

Partitioned Global Address Space (PGAS) languages offer programmers the convenience of a shared memory programming style combined with locality control necessary to run on large-scale distributed memory systems. Even within a PGAS language programmers often need to perform global communication operations such as broadcasts or reductions, which are best performed as collective operations in which a group of threads work together to perform the operation. In this study we consider the problem of implementing collective communication within PGAS languages and explore some of the design trade-offs in both the interface and implementation. In particular, PGAS collectives have semantic issues that are different than in send–receive style message passing programs, and different implementation approaches that take advantage of the one-sided communication style in these languages. We present an implementation framework for PGAS collectives as part of the GASNet communication layer, which supports shared memory, distributed memory and hybrids. The framework supports a broad set of algorithms for each collective, over which the implementation may be automatically tuned. In conclusion, we demonstrate the benefit of optimized GASNet collectives using application benchmarks written in UPC, and demonstrate that the GASNet collectives can deliver scalable performance on a variety of state-of-the-art parallel machines including a Cray XT4, an IBM BlueGene/P, and a Sun Constellation system with InfiniBand interconnect.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Correlated pair ansatz with a binary tree structure

We develop an efficient algorithm to implement the recently introduced binary tree state (BTS) ansatz on a classical computer. BTS allows a simple approximation to permanents arising from the computationally intractable antisymmetric product of interacting geminals and respects size-consistency. We show how to compute BTS overlap and reduced density matrices efficiently. We also explore two routes for developing correlated BTS approaches: Jastrow coupled cluster on BTS and linear combinations of BT states. Here, the resulting methods show great promise in benchmark applications to the reduced Bardeen–Cooper–Schrieffer Hamiltonian and the one-dimensional XXZ Heisenberg Hamiltonian.

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

Locally-Adaptive, Spatially-Explicit Projection of U.S. Population for 2030 and 2050

Localized adverse events, including natural hazards, epidemiological events, and human conflict, underscore the criticality of quantifying and mapping current population. Moreover, knowing the spatial distribution of future population allows for increased preparation in the event of an emergency. Building on the spatial interpolation technique previously developed for high resolution population distribution data (LandScan Global and LandScan USA), we have constructed an empirically-informed spatial distribution of the projected population of the contiguous U.S. for 2030 and 2050. Whereas most current large-scale, spatially explicit population projections typically rely on a population gravity model to determine areas of future growth, our projection model departs from these by accounting for multiple components that affect population distribution. Modelled variables, which included land cover, slope, distances to larger cities, and a moving average of current population, were locally adaptive and geographically varying. The resulting weighted surface was used to determine which areas had the greatest likelihood for future population change. Population projections of county level numbers were developed using a modified version of the U.S. Census s projection methodology with the U.S. Census s official projection as the benchmark. Applications of our model include, but are not limited to, suitability modelling, service area planning for governmental agencies, consequence assessment, mitigation planning and implementation, and assessment of spatially vulnerable populations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Non-linear MHD modelling of transients in tokamaks: a review of recent advances with the JOREK code

Transient magneto-hydrodynamic (MHD) events like edge localized modes (ELMs) or disruptions are a concern for magnetic confinement fusion power plants. Research with the MHD code JOREK towards understanding control of such instabilities is reviewed here in a concise way to provide a complete overview, while we refer to the original publications for details. Experimental validation for unmitigated vertical displacement events progressed. The mechanism of vertical force mitigation by impurity injection was identified. Two-way eddy current coupling to CARIDDI was completed. Shattered pellet injection was simulated in JET, KSTAR, ASDEX Upgrade (AUG) and ITER. Benign runaway electron beam termination in JET and ITER was studied. Coupling of kinetic REs to the MHD is ongoing and a virtual RE synchrotron radiation diagnostic was developed. Regarding pedestal physics, regimes devoid of large ELMs in AUG were simulated and predictive JT60-SA simulations are ongoing. For ELM suppression by resonant magnetic perturbations (RMPs), AUG, ITER and EAST simulations were performed. A free boundary RMP model was validated against experiments. Evidence for penetrated magnetic islands at the pedestal top based on AUG experiments and simulations was found. Simulations of the naturally ELM-free quiescent H-mode in AUG and HL-3 show external kink mode formation prevents pedestal build-up towards an ELM within windows of the edge safety factor. With kinetic neutral particles, high field side high density formation in ITER was simulated and with kinetic impurities, tungsten transport in AUG RMP plasmas was studied. To capture turbulent transport, electro-static full-f particle in cell models for ion temperature gradient and trapped electron modes were established and benchmarked. Application to RMP plasmas shows enhanced turbulence in comparison to unperturbed states. Energetic particle interactions with MHD were studied. Flux pumping that prevents the safety factor on axis from dropping below unity was simulated. First non-linear stellarator applications include current relaxation in $l$ = 2 stellarators, while verification for advanced stellarators progresses.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Thermal coupled cluster theory for SU(2) systems

Coupled cluster (CC) has established itself as a powerful theory to study correlated quantum many-body systems. Finite-temperature generalizations of CC theory have attracted considerable interest and have been shown to work as nicely as the ground-state theory. However, most of these recent developments address only fermionic or bosonic systems. The distinct structure of the su(2) algebra requires the development of a similar thermal CC theory for spin degrees of freedom. In this paper, we provide a formulation of our thermofield-inspired thermal CC for SU(2) systems. Here, we apply the thermal CC to the Lipkin-Meshkov-Glick system as well as the one-dimensional transverse field Ising model as benchmark applications to highlight the accuracy of thermal CC in the study of finite-temperature phase diagrams in SU(2) systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Interplay of freeze-in and freeze-out: Lepton-flavored dark matter and muon colliders

We study a lepton-flavored dark matter model and its signatures at a future muon collider. We focus on the less-explored regime of feeble dark matter interactions, which suppresses the dangerous lepton-flavor-violating processes, gives rise to dark matter freeze-in production, and leads to long-lived particle signatures at colliders. We find that the interplay of dark matter freeze-in and its mediator freeze-out gives rise to an upper bound of around TeV scales on the dark matter mass. The signatures of this model depend on the lifetime of the mediator and can range from generic prompt decays to more exotic long-lived particle signals. In the prompt region, we calculate the signal yield, study useful kinematics cuts, and report tolerable systematics that would allow for a 5 σ discovery. In the long-lived region, we calculate the number of charged tracks and displaced lepton signals of our model in different parts of the detector and uncover kinematic features that can be used for background rejection. We show that, unlike in hadron colliders, multiple production channels contribute significantly, which leads to sharply distinct kinematics for electroweakly charged long-lived particle signals. Ultimately, the collider signatures of this lepton-flavored dark matter model are common among models of electroweak-charged new physics, rendering this model a useful and broadly applicable benchmark model for future muon collider studies that can help inform work on detector design and studies of systematics. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2025

Surrogate models for linear response

Linear response theory is a well-established method in physics and chemistry for exploring excitations of many-body systems. In particular, the quasiparticle random-phase approximation (QRPA) provides a powerful microscopic framework by building excitations on top of the mean-field vacuum; however, its high computational cost limits model calibration and uncertainty quantification studies. Here, we present two complementary QRPA surrogate models and apply them to study response functions of finite nuclei. One is a reduced-order model that exploits the underlying QRPA structure, while the other utilizes the recently developed parametric matrix model algorithm to construct a map between the system’s Hamiltonian and observables. Our benchmark applications, the calculation of the electric dipole polarizability of 180 Yb and the 𝛽-decay half-life of 80 Ni, show that both emulators can achieve 0.1%–1% accuracy while offering a 6–7 orders of magnitude speedup compared to state-of-the-art QRPA solvers. These results demonstrate that the developed QRPA emulators are well positioned to enable Bayesian calibration and large-scale studies of computationally expensive physics models describing the properties of many-body systems.

Beta decay↗
DOE OSTI2012

Global Futures: a multithreaded execution model for Global Arrays-based applications

We present Global Futures (GF), an execution model extension to Global Arrays, which is based on a PGAS-compatible Active Message-based paradigm. We describe the design and implementation of Global Futures and illustrate its use in a computational chemistry application benchmark (Hartree-Fock matrix construction using the Self-Consistent Field method). Our results show how we used GF to increase the scalability of the Hartree-Fock matrix build to up to 6,144 cores of an Infiniband cluster. We also show how GF's multithreaded execution has comparable performance to the traditional process-based SPMD model.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

ScaleML: Machine Learning based Heap Memory Object Scaling Prediction

Memory subsystem contributes 28-40% of total energy consumption. Several studies investigated energy prediction and consumption via profiling memory object access patterns. However, such profiling leads to higher energy consumption due to intense memory object-level profiling to achieve high prediction accuracy. Further, memory object access pattern prediction has been considered through analyzing the variation between memory object access patterns, referred to as scaling rate. The existing techniques for scaling rate prediction, such as Linear Scaling Rate (LSR), suffer from a high error rate in prediction with changes in access patterns, which leads to a high error rate of energy consumption prediction. In this paper, we compare and evaluate several memory object access pattern prediction models including LSR and machine learning (ML) models. Further, we propose SCALEML, a heap memory object scaling rate prediction mechanism that employs an ML model to achieve high access pattern prediction accuracy with variations in memory object access patterns. We evaluate SCALEML using various application benchmarks. The experimental results show that SCALEML achieves about 20% higher accuracy than the LSR model for predicting the scaling rate of object access patterns and energy estimation.

Park, Joongeon↗
DOE OSTI2012

Data-driven Fault Tolerance for Work Stealing Computations

Checkpoint-restart approaches to fault tolerance typically roll back all the processes to the previous checkpoint in the event of a failure. Work stealing is a promising technique to dynamically tolerate variations in the execution environment, including faults, system noise, and energy constraints. In this paper, we present fault tolerance mechanisms for task parallel computations, a popular computation idiom, employing work stealing. The computation is organized as a collection of tasks with data in a global address space. The completion of data operations, rather than the actual messages, is tracked to derive an idempotent data store. This information is used to accurately identify the tasks to be re-executed, therefore to recompute only the lost data, in the presence of random work stealing. We consider three recovery schemes that present distinct trade-offs -- lazy recovery with potentially increased re-execution cost, immediate collective recovery with associated synchronization overheads, and noncollective recovery enabled by additional communication. We employ distributed work stealing to dynamically rebalance the tasks on the live processes and evaluate the three schemes using candidate application benchmarks. We demonstrate that the overheads (space and time) of the fault tolerance mechanism are low, the cost incurred due to failures are small, and the overheads decrease with per-process work at scale.

fault tolerance, task parallelism, load balancing,↗
DOE OSTI2024

A graphics processing unit accelerated sparse direct solver and preconditioner with block low rank compression

We present the GPU implementation efforts and challenges of the sparse solver package STRUMPACK. The code is made publicly available on github with a permissive BSD license. STRUMPACK implements an approximate multifrontal solver, a sparse LU factorization which makes use of compression methods to accelerate time to solution and reduce memory usage. Multiple compression schemes based on rank-structured and hierarchical matrix approximations are supported, including hierarchically semi-separable, hierarchically off-diagonal butterfly, and block low rank. Here, in this paper, we present the GPU implementation of the block low rank (BLR) compression method within a multifrontal solver. Our GPU implementation relies on highly optimized vendor libraries such as cuBLAS and cuSOLVER for NVIDIA GPUs, rocBLAS and rocSOLVER for AMD GPUs and the Intel oneAPI Math Kernel Library (oneMKL) for Intel GPUs. Additionally, we rely on external open source libraries such as SLATE (Software for Linear Algebra Targeting Exascale), MAGMA (Matrix Algebra on GPU and Multi-core Architectures), and KBLAS (KAUST BLAS). SLATE is used as a GPU-capable ScaLAPACK replacement. From MAGMA we use variable sized batched dense linear algebra operations such as GEMM, TRSM and LU with partial pivoting. KBLAS provides efficient (batched) low rank matrix compression for NVIDIA GPUs using an adaptive randomized sampling scheme. The resulting sparse solver and preconditioner runs on NVIDIA, AMD and Intel GPUs. Interfaces are available from PETSc, Trilinos and MFEM, or the solver can be used directly in user code. We report results for a range of benchmark applications, using the Perlmutter system from NERSC, Frontier from ORNL, and Aurora from ALCF. For a high frequency wave equation on a regular mesh, using 32 Perlmutter compute nodes, the factorization phase of the exact GPU solver is about 6.5× faster compared to the CPU-only solver. The BLR-enabled GPU solver is about 13.8× faster than the CPU exact solver. For a collection of SuiteSparse matrices, the STRUMPACK exact factorization on a single GPU is on average 1.9× faster than NVIDIA’s cuDSS solver.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

PETSc/TAO developments for GPU-based early exascale systems

The Portable Extensible Toolkit for Scientific Computation (PETSc) library provides scalable solvers for nonlinear time-dependent differential and algebraic equations and for numerical optimization via the Toolkit for Advanced Optimization (TAO). PETSc is used in dozens of scientific fields and is an important building block for many simulation codes. During the U.S. Department of Energy’s Exascale Computing Project, the PETSc team has made substantial efforts to enable efficient utilization of the massive fine-grain parallelism present within exascale compute nodes and to enable performance portability across exascale architectures. We recap some of the challenges that designers of numerical libraries face in such an endeavor, and then discuss the many developments we have made, which include the addition of new GPU backends, features supporting efficient on-device matrix assembly, better support for asynchronicity and GPU kernel concurrency, and new communication infrastructure. In conclusion, we evaluate the performance of these developments on some pre-exascale systems as well as the early exascale systems Frontier and Aurora, using compute kernel, communication layer, solver, and mini-application benchmark studies, and then close with a few observations drawn from our experiences on the tension between portable performance and other goals of numerical libraries.

Exascale Computing Project (ECP)↗
DOE OSTI2022

Modeling Air Handling Units to Create a Diverse Fault Dataset for FDD Innovation: Lessons Learned and Recommendations

As energy management and information systems (e.g., automated fault detection and diagnostics [AFDD] tools) become more prevalent in the commercial building stock, it is important to determine the effectiveness of these technologies by benchmarking their performance. The authors have been working to develop the largest publicly available dataset of HVAC fault datasets for performance benchmarking applications, covering the most common HVAC systems and designs including chiller plants, rooftop packaged units, dual duct air handling unit and single duct air handling units. This study covers the development, modeling, and validation of a synthetic fault dataset for the air handling unit (AHU), one of the most common HVAC configurations found in the commercial building stock. Despite this being a common system, real-world time series data are scarce and usually do not span a wide range of weather conditions. Due to this limitation, two detailed AHU models, which included the single duct AHU and dual duct AHU developed in the Modelica language and HVACSIM+ were employed to carry out annual simulations of numerous common sensor faults, mechanical faults, and control sequence faults. The fault inclusive data were then validated by comparing fault effects on system performance to expected symptoms. We summarize the nature of each fault and their impacts under different weather and operation conditions. We report some lessons learnt during the efforts of validating the high volumes of the FDD data sets. Finally, we highlight considerations for FDD developers that may want to use this dataset to assess their algorithms’ performance and their improvement over time.

Casillas, Armando↗
DOE OSTI2022

Development of a Annual Air Handling Unit Fault Dataset for FDD Tools: Lessons Learned and Considerations for FDD Developers

As energy management and information systems (e.g., automated fault detection and diagnostics [AFDD] tools) become more prevalent in the commercial building stock, it is important to determine the effectiveness of these technologies by benchmarking their performance. The authors have been working to develop the largest publicly available dataset of HVAC fault data for performance benchmarking applications, covering the most common HVAC systems and designs including chiller plants, rooftop packaged units, dual duct air handling units and single duct air handling units. This study covers the development, modeling, and validation of a synthetic fault dataset for a single duct air handling unit (AHU), one of the most common HVAC configurations found in the commercial building stock. Despite this being a common system, real-world time series data are scarce and usually do not span a wide range of weather conditions. Due to this limitation, a detailed AHU model was employed to carry out annual simulations of numerous common sensor and mechanical faults, which were then validated by comparing their effects on system performance to expected symptoms. We summarize the nature of each fault and their impacts under different weather and operation conditions. Finally, we highlight considerations for FDD developers that may want to use this dataset to assess their algorithms’ performance and their improvement over time.

Casillas, Armando↗
DOE OSTI2014

Study of Particle Rotation Effect in Gas-Solid Flows using Direct Numerical Simulation with a Lattice Boltzmann Method

A new and efficient direct numerical method with second-order convergence accuracy was developed for fully resolved simulations of incompressible viscous flows laden with rigid particles. The method combines the state-of-the-art immersed boundary method (IBM), the multi-direct forcing method, and the lattice Boltzmann method (LBM). First, the multi-direct forcing method is adopted in the improved IBM to better approximate the no-slip/no-penetration (ns/np) condition on the surface of particles. Second, a slight retraction of the Lagrangian grid from the surface towards the interior of particles with a fraction of the Eulerian grid spacing helps increase the convergence accuracy of the method. An over-relaxation technique in the procedure of multi-direct forcing method and the classical fourth order Runge-Kutta scheme in the coupled fluid-particle interaction were applied. The use of the classical fourth order Runge-Kutta scheme helps the overall IB-LBM achieve the second order accuracy and provides more accurate predictions of the translational and rotational motion of particles. The preexistent code with the first-order convergence rate is updated so that the updated new code can resolve the translational and rotational motion of particles with the second-order convergence rate. The updated code has been validated with several benchmark applications. The efficiency of IBM and thus the efficiency of IB-LBM were improved by reducing the number of the Lagragian markers on particles by using a new formula for the number of Lagrangian markers on particle surfaces. The immersed boundary-lattice Boltzmann method (IBLBM) has been shown to predict correctly the angular velocity of a particle. Prior to examining drag force exerted on a cluster of particles, the updated IB-LBM code along with the new formula for the number of Lagrangian markers has been further validated by solving several theoretical problems. Moreover, the unsteadiness of the drag force is examined when a fluid is accelerated from rest by a constant average pressure gradient toward a steady Stokes flow. The simulation results agree well with the theories for the short- and long-time behavior of the drag force. Flows through non-rotational and rotational spheres in simple cubic arrays and random arrays are simulated over the entire range of packing fractions, and both low and moderate particle Reynolds numbers to compare the simulated results with the literature results and develop a new drag force formula, a new lift force formula, and a new torque formula. Random arrays of solid particles in fluids are generated with Monte Carlo procedure and Zinchenko's method to avoid crystallization of solid particles over high solid volume fractions. A new drag force formula was developed with extensive simulated results to be closely applicable to real processes over the entire range of packing fractions and both low and moderate particle Reynolds numbers. The simulation results indicate that the drag force is barely affected by rotational Reynolds numbers. Drag force is basically unchanged as the angle of the rotating axis varies.

36 MATERIALS SCIENCE↗