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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Robust Tensor Hypercontraction of the Particle–Particle Ladder Term in Equation-of-Motion Coupled Cluster Theory

One method of representing a high-rank tensor as a (hyper-)product of lower-rank tensors is the tensor hypercontraction (THC) method of Hohenstein et al. This strategy has been found to be useful for reducing the polynomial scaling of coupled-cluster methods by representation of a four-dimensional tensor of electron-repulsion integrals in terms of five two-dimensional matrices. Pierce et al. have already shown that the application of a robust form of THC to the particle–particle ladder (PPL) term reduces the cost of this term in couple-cluster singles and doubles (CCSD) from O(N 6 ) to O(N 5 ) with negligible errors in energy with respect to the density-fitted variant. In this work, we have implemented the least-squares variant of THC (LS-THC) which does not require a nonlinear tensor factorization, including the robust form (R-LS-THC), for the calculation of the excitation and electron attachment energies using equation-of-motion coupled cluster methods EOMEE-CCSD and EOMEA-CCSD, respectively. We have benchmarked the effect of the R-LS-THC-PPL approximation on excitation energies using the comprehensive QUEST database and the accuracy of electron attachment energies using the NAB22 database. Here, we find that errors on the order of 1 meV are achievable with a reduction in total calculation time of approximately 5x.

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

Tensor Hypercontraction of Cluster Perturbation Theory: Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies

Even though Cluster Perturbation has been shown to be a robust non-iterative alternative to Coupled Cluster Theory, it is still plagued by high order polynomial computational scaling and the storage of higher order tensors. Here we present a proof-of-concept strategy for implementing Cluster Perturbation Theory ground state energy series for the coupled cluster singles and doubles energy with N 4 computational scaling using Tensor Hypercontraction (THC). The reduction in computational scaling by two orders is achieved by decomposing two electron repulsion integrals, doubles amplitudes and multipliers, as well as selected doubles intermediates to Tensor Hypercontraction format. Using the outlined strategy, we showcase that the Tensor Hypercontraction pilot implementations retain numerical accuracy to within 1 kcal/mol relative to corresponding conventional and density fitting implementations and we empirically verify the N 4 scaling.

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

Target Multiwire for the Fermilab Booster Neutrino Beamline

The Booster Neutrino Beamline experiment requested a new secondary electron emission multiwire profile monitor installation. The device had to be durable in high radiation conditions and mounted within a large 10 foot airtight steel fixture for installation near the beam target. Previous iterations of multiwire suffered radiation damage to both the connectors and wires. To ensure accurate horizontal and vertical beam profile measurements, an updated design was proposed, designed, and constructed. The new BNB multiwire utilizes 3 mil diameter gold-plated tungsten sense wires soldered to vertical and horizontal Alumina-96 ceramic planes, 50 wires per plane. Radiation hard Kapton insulated 30 gauge wires carry the output signals. Profiles are readout through charge integrator scanner electronics. This paper will detail the design and functionality of the BNB target multiwire and present relevant beam profile data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Target Multiwire for the Fermilab Booster Neutrino Beamline

The Booster Neutrino Beamline experiment re-quested a new secondary electron emission multiwire profile monitor installation. The device had to be durable in high radiation conditions and mounted within a large 10-foot airtight steel fixture for installation near the beam target. Previous iterations of multiwire suffered radiation damage to both the connectors and wires. To ensure accurate horizontal and vertical beam profile measurements, an updated design was pro-posed, designed, and constructed. The new BNB multiwire utilizes 3 mil diameter gold-plated tungsten sense wires soldered to vertical and horizontal Alumi-na-96 ceramic planes, 50 wires per plane. Radiation hard Kapton insulated 30-gauge wires carry the output signals. Profiles are readout through charge integrator scanner electronics. This paper will detail the design and functionality of the BNB target multiwire and present relevant beam profile data.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Second Linear Response Theory and the Analytic Calculation of Excited-State Properties

We present a method based on second linear response time-dependent density func- tional theory (TDDFT) to calculate permanent and transition multipoles of excited states, which are required to compute excited-state absorption/emission spectra, multi- photon optical processes, among others. In previous work, we examined computations based on second linear response theory in which linear response TDDFT was employed twice. In contrast, the present methodology only requires information from a single linear response calculation to compute the excited-state properties. These are eval- uated analytically through various algebraic operations involving electron repulsion integrals and excitation vectors. The present derivation focuses on full many-body wave functions instead of single orbitals, as in our previous approach. Here, we test the proposed method by applying it to several diatomic and triatomic molecules. This shows that the computed excited-state dipoles are consistent with respect to reference equation-of-motion coupled cluster calculations.

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

Automotive Silicon Carbide Power Module Cooling With A Novel Modular Manifold And Embedded Heat Sink

The next generation of integrated power electronics packages will implement wide-bandgap devices with ultrahigh device heat fluxes. Although jet impingement has received attention for power electronics thermal management, it is not used in commercial electric vehicles (EVs) because of the associated pressure drop and reliability concerns. Here, in this paper, we present a modular thermal management system designed for automotive power electronics. The system achieves superior thermal performance to benchmarked EVs, while adhering to reliability standards and with low pumping power. The system utilizes a low-cost and lightweight plastic manifold to generate jets over an optimized heat sink, which is embedded in the direct-bonded-copper (DBC) substrate. The embedded heat sink concept leverages additive manufacturing to add elliptical pin fins to the DBC substrate. The heat sink geometry is optimized for submerged jet impingement using a unit-cell model and an exhaustive search algorithm. The model predictions are validated using unit-cell experiments. A full-scale power module model is then used to compare the DBC-embedded heat sink against direct DBC cooling and baseplate-integrated heat sinks for single-sided (SS) and double-sided (DS) cooling concepts. Using the SS and DS DBC-embedded cooling concepts, the models predict a thermal resistance that represents a reduction of 75% and 85% compared to the 2015 BMW i3, respectively, for the same water-ethylene glycol inverter flow rate. We have shown that an inverter with a 100-kilo-Watt-per-liter power density is achievable with the proposed design.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Tale of Two Domains: Cyber - Physical

As devices and systems continue to modernize and adopt integrated circuits, the use of cyber technology to deploy an application is the expectation. This deployment through cyber assets brings new cyber risk and cybersecurity is the practice of managing this risk. Cyber-risk is constantly changing due to the speed of technology advancement and the changing quality of the adversary. Cyber-Informed Engineering (CIE) mitigates cyber-risk through engineering controls where as the traditional practice of cybersecurity mitigates cyber-risk through cybersecurity controls. By clearly defining the cyber-physical boundary, engineering controls and cybersecurity controls can clearly demonstrate their complementary nature to provide layered defenses and successfully mitigate cyber-risk through independent controls. In this paper, a layered model of device decomposition of the the cyber-physical boundary is presented to provide clarity where engineering controls are used to reduce cyber-risk within the physics, functional materials, electronic, or integrated circuit layers and where cybersecurity controls are used to reduce cyber-risk within the machine code and application layers. By implementing both traditional cybersecurity controls and engineering controls, a more holistic approach to cybersecurity is achieved in protecting modern devices and systems, as well as a clear awareness in identifying, documenting, and authorizing the system’s cybersecurity protection scheme is achieved.

42 - ENGINEERING↗
DOE OSTI2022

Economic and embodied energy analysis of integrated circuit manufacturing processes

Integrated circuits (ICs) are the fundamental microelectronic building blocks of typical information and communication technology (ICT) devices such as laptops and smartphone. With the emergence of faster and cheaper low-power ICs for the growing ICT market, there is a limited information on their manufacturing energy and economic impacts owing to the lack of recurrent upgradation of proprietary IC manufacturing process data. In this work, economic and life cycle energy assessments (LCAs) of IC manufacturing and assembly processes were conducted using the latest bill of materials (BOM) manufacturing data in a state-of-the-art IC manufacturing cost software tool developed by IC Knowledge, LLC. IC manufacturing cost was estimated to be $\$$1.00-$\$$5.00/cm 2 ; the high-end cost represents the most advanced 3D NAND IC technology with the Wafer Level Chip Scale Package cost of $4/cm 2 . Total cumulative energy demand (CED) estimates of IC manufacturing using the OpenLCA software ranged from 9 to 38 MJ/cm 2 or 56–235 BJ/month with the largest share (~ 75%) from on-site energy. The IC manufacturing CED is projected to increase with the progress in IC technology node, which has increased by more than two times for technology node evolution from 110 to 14 nm. Furthermore, the representative detailed BOM data were considered to reduce the CED uncertainties of the estimated standard deviation of 35%- 42%.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Anomaly Detection in Electronic Health Records Across Hospital Networks: Integrating Machine Learning With Graph Algorithms

In a large hospital system, a network of hospitals relies on electronic health records (EHRs) to make informed decisions regarding their patients in various clinical domains. Consequently, the dependability of the health information technology (HIT) systems responsible for collecting EHR data is of utmost importance for patient safety. Recently, novel methods and tools aimed at identifying anomalies in EHR data to bolster the reliability of HIT systems have been introduced. However, these existing methods and tools primarily concentrate on individual hospitals, which limits our understanding of system-wide anomalous events and their potential impact on patient safety across multiple hospitals. In this article, we introduce a new approach to detecting anomalies in EHR data within a network of hospitals. This is achieved by combining advanced machine learning techniques with graph algorithms to create a tool capable of swiftly identifying and responding to deviations. Our proposed approach employs a combination of five machine learning models, harnessing the unique strengths of each model to provide a more robust detection system. The detected anomalies are then represented as graphs, allowing us to recognize patterns across the hospital network. This aids in identifying anomalies that span multiple medical facilities, potentially indicating broader system-level risks. Extensive real-world testing of our approach demonstrated its ability to offer actionable insights compared to existing methods. Additionally, its scalable design ensures seamless integration into existing HIT infrastructures.

Niu, Haoran [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2026

Rational Design of Weakly‐Solvating Molecules for Salt‐In‐Pre‐Ionic‐Liquid Electrolytes for Li Metal Batteries

Lithium metal batteries (LMBs) promise step‐changes in energy densities but suffer from poor cycle life due to unstable electrolyte‐lithium interfaces. Conventional carbonate electrolytes exhibit excessive lithium‐ion solvation and low oxidative stability, leading to rapid capacity loss. Herein, we report a rationally designed weakly‐solvating cyclic sulfonamide, 1‐trifluoromethanesulfonyl)amide pyrrolidine (TFMSPyr), which integrates an electron‐withdrawing trifluoromethanesulfonyl functional group at pyrrolidinic‐N. TFMSPyr acts as a pre‐ionic‐liquid solvent that forms intrinsically localized, anion‐dominated solvation, coupling molecular architecture, solvation topology, and transport dynamics. As a result, LiFSI based salt‐in‐pre‐ionic‐liquid (SIPIL) electrolytes exhibit high lithium‐ion transference number, oxidative stability > 5 V versus Li/Li + and anion‐derived solid electrolyte interphases (SEI). Li||Cu cells with SIPIL deliver a first cycle Coulombic efficiency (CE) of ≈ 99% with average CE of 99.2% for 100 cycles, and lithium half‐cells with lithium iron phosphate (LFP) cathode exhibit 82% capacity retention after 400 cycles with CE of 99.98%. In anode‐free full cells, 95% of initial capacity is retained after 63 cycles with an average CE of 99.5%. These results demonstrate that molecular engineering of solvents offers a powerful pathway to stabilize lithium metal interfaces and enable practical Anodeless LMBs.

25 ENERGY STORAGE↗
DOE OSTI2021

A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model

In this work, a parallel algorithm is described for the coupled-cluster singles and doubles method augmented with a perturbative correction for triple excitations [CCSD(T)] using the resolution-of-the-identity (RI) approximation for two-electron repulsion integrals (ERIs). The algorithm bypasses the storage of four-center ERIs by adopting an integral-direct strategy. The CCSD amplitude equations are given in a compact quasi-linear form by factorizing them in terms of amplitude-dressed three-center intermediates. A hybrid MPI/OpenMP parallelization scheme is employed, which uses the OpenMP-based shared memory model for intranode parallelization and the MPI-based distributed memory model for internode parallelization. Parallel efficiency has been optimized for all terms in the CCSD amplitude equations. Two different algorithms have been implemented for the rate-limiting terms in the CCSD amplitude equations that entail and -scaling computational costs, where N O and N V denote the number of correlated occupied and virtual orbitals, respectively. One of the algorithms assembles the four-center ERIs requiring N V 4 and N O 2 N V 2 -scaling memory costs in a distributed manner on a number of MPI ranks, while the other algorithm completely bypasses the assembling of quartic memory-scaling ERIs and thus largely reduces the memory demand. It is demonstrated that the former memory-expensive algorithm is faster on a few hundred cores, while the latter memory-economic algorithm shows a better strong scaling in the limit of a few thousand cores. The program is shown to exhibit a near-linear scaling, in particular for the compute-intensive triples correction step, on up to 8000 cores. The performance of the program is demonstrated via calculations involving molecules with 24–51 atoms and up to 1624 atomic basis functions. As the first application, the complete basis set (CBS) limit for the interaction energy of the π-stacked uracil dimer from the S66 data set has been investigated. This work reports the first calculation of the interaction energy at the CCSD(T)/aug-cc-pVQZ level without local orbital approximation. The CBS limit for the CCSD correlation contribution to the interaction energy was found to be -8.01 kcal/mol, which agrees very well with the value -7.99 kcal/mol reported by Schmitz, Hättig, and Tew [ Phys. Chem. Chem. Phys. 2014 , 16 , 22167-22178]. The CBS limit for the total interaction energy was estimated to be -9.64 kcal/mol.

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

Porting Fragmentation Methods to Graphical Processing Units Using an OpenMP Application Programming Interface: Offloading the Fock Build for Low Angular Momentum Functions

Here, a framework to offload four-index two-electron repulsion integrals to graphical processing units (GPUs) using OpenMP is discussed. The method has been applied to the Fock build for low angular momentum s and p functions in both the restricted Hartree–Fock (RHF) and in the effective fragment molecular orbital (EFMO) framework. Benchmark calculations for the GPU code for the pure RHF method show an increasing speedup relative to the existing OpenMP CPU code in GAMESS from 1.04 to 52× for clusters of 70–569 water molecules. The parallel efficiency on 24 NVIDIA V100 GPU boards also increases when increasing the system size: from 75 to 94% for water clusters that contain 303–1120 molecules. In the EFMO framework, the GPU Fock build shows a high linear scalability up to 4608 V100s with a parallel efficiency of 96% for calculations on a solvated mesoporous silica nanoparticle system with ~67,000 basis functions.

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

Exact-Two-Component Complete Active Space Method with Variational Treatment of Magnetic Field and Spin–Orbit Coupling: Application to X-ray Magnetic Circular Dichroism Spectroscopy

We introduce an exact-two-component complete active space self-consistent-field (X2C-CASSCF) method formulated under the restricted-magnetic-balance condition. This framework allows for the nonperturbative treatment of static magnetic fields using gauge-including atomic orbitals (GIAOs). The GIAO-X2C-CASSCF methodology effectively captures all microstates within the same 2J + 1-degenerate manifold and their splitting in a static magnetic field, which are not accessible through single-reference-based methods. We also present mathematical recursive expressions for evaluating one-electron relativistic integrals by using GIAOs in the presence of a finite magnetic field. Benchmark studies include oxygen and nitrogen K-edge X-ray magnetic circular dichroism spectroscopy (XMCD) for closed-shell organic compounds, as well as L-edge XMCD spectroscopy for the high-spin open-shell transition metal ion Mn 2+ and the tetrahedral Mn(II)O 4 6– complex.

Chemical calculations↗
DOE OSTI2025

Linearized Pair-Density Functional Theory with Spin–Orbit Coupling

Here, we include spin–orbit coupling (SOC) effects in linearized pair-density functional theory (L-PDFT), which is a multistate extension of multiconfiguration pair-density functional theory (MC-PDFT). Both 1-electron and 2-electron SOC integrals are computed using Breit-Pauli and Douglas–Kroll–Hess Hamiltonians in the atomic mean-field approximation. SO-L-PDFT removes the unphysical J-symmetry breaking observed in MC-PDFT. The accuracy of SO-L-PDFT is validated by calculations of zero-field splittings, fine-structure excitation energies, and low-energy excited-state spectra for a diverse group of atoms and molecules spanning the whole range of the periodic table, including atoms of groups 3, 11, and 13–17, the Ce 3+ and U 5+ ions, group 16 monohydrides, group 17 monoxides, lanthanide hexachlorides ([CeCl 6 ] 3− , [PrCl 6 ] 3− , and [NdCl 6 ] 3− ), actinyl ions ([UO 2 ] + , [NpO 2 ] 2+ ), and tricarbonatoactinyl complexes ([UO 2 (CO 3 ) 3 ] 5− , [NpO 2 (CO 3 ) 3 ] 4− ). We also compare the results to new spin–orbit-inclusive calculations by single-state and multistate multireference perturbation theory.

Hamiltonians↗
DOE OSTI2026

Scalable Quantum Monte Carlo Method for Polariton Chemistry via Mixed Block Sparsity and Tensor Hypercontraction Method

We present a reduced-scaling auxiliary-field quantum Monte Carlo (AFQMC) framework designed for large molecular systems and ensembles, with or without coupling to optical cavities. Our approach leverages the natural block sparsity of the Cholesky decomposition (CD) of electron repulsion integrals in molecular ensembles and employs tensor hypercontraction (THC) to efficiently compress low-rank Cholesky blocks. By representing the Cholesky vectors in a mixed format, keeping high-rank blocks in block-sparse form and compressing low-rank blocks with THC, we reduce the scaling of exchange-energy evaluation from quartic to robust cubic in the number of molecular orbitals N, while lowering memory from cubic toward quadratic. Benchmark analyses on one-, two-, and three-dimensional molecular ensembles (up to ∼1,200 orbitals) show that (a) the number of nonzeros in Cholesky tensors grows linearly with system size across dimensions; (b) the average numerical rank increases sublinearly and does not saturate at these sizes; and (c) rank heterogeneity─some blocks nearly full rank and many low rank, naturally motivates the proposed mixed block sparsity and THC scheme for efficient calculation of exchange energy. In conclusion, we demonstrate that the mixed scheme yields cubic wall-time scaling with favorable prefactors and preserves AFQMC accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

PDG: A Composite Method Based on the Resolution of the Identity

The Gaussian-3 (G3) composite approach for thermochemical properties is revisited in light of the enhanced computational efficiency and reduced memory costs by applying the resolution-of-the-identity (RI) approximation for two-electron repulsion integrals (ERIs) to the computationally demanding component methods in the G3 model: the energy and gradient computations via the second-order Møller–Plesset perturbation theory (MP2) and the energy computations using the coupled-cluster singles–doubles method augmented with noniterative triples corrections [CCSD(T)]. Efficient implementation of the RI-based methods is achieved by employing a hybrid distributed/shared memory model based on MPI and OpenMP. The new variant of the G3 composite approach based on the RI approximation is termed the RI-G3 scheme, or alternatively the PDG method. The accuracy of the new RI-G3/PDG scheme is compared to the “standard” G3 composite approach that employs the memory-expensive four-center ERIs in the MP2 and CCSD(T) calculations. Taking the computation of the heats of formation of the closed-shell molecules in the G3/99 test set as a test case, it is demonstrated that the RI approximation introduces negligible changes to the mean absolute errors relative to the standard G3 model (less than 0.1 kcal/mol), while the standard deviations remain unaltered. Furthermore, the efficiency and memory requirements for the RI-MP2 and RI-CCSD(T) methods are compared to the standard MP2 and CCSD(T) approaches, respectively. The hybrid MPI/OpenMP-based RI-MP2 energy plus gradient computation is found to attain a 7.5× speedup over the standard MP2 calculations. For the most demanding CCSD(T) calculations, the application of the RI approximation is found to nearly halve the memory demand, confer about a 4–5× speedup for the CCSD iterations, and reduce the computational time for the compute-intensive triples correction step by several hours.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Introducing GPU Acceleration into the Python-Based Simulations of Chemistry Framework

We introduce the first version of GPU4P Y SCF, a module that provides GPU acceleration of methods in P Y SCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets comprising up to g functions using the Rys quadrature. As an illustration of how this can accelerate a quantum chemistry workflow, we describe how to use the ERIs efficiently in the integral-direct Hartree–Fock build and nuclear gradient construction. Benchmark calculations show a significant speedup of 2 orders of magnitude with respect to the multithreaded CPU Hartree–Fock code of P Y SCF and the performance comparable to other open-source GPU-accelerated quantum chemical packages, including GAMESS and QUICK, on a single NVIDIA A100 GPU.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Spatial Signatures of Electron Correlation in Least-Squares Tensor Hypercontraction

Least Squares Tensor Hypercontraction (LS-THC) has received some attention in recent years as an approach to reduce the significant computational costs of wavefunc- tion based methods in quantum chemistry. However, previous work has demonstrated that the LS-THC factorization performs disproportionately worse in the description of wavefunction components (e.g. cluster amplitudes T 2 ) than Hamiltonian compo- nents (e.g. electron repulsion integrals (pq|rs)). This work develops novel theoretical methods to study the source of these errors in the context of the real-space T 2 kernel, and reports, for the first time, the existence of a “correlation feature” in the errors of the LS-THC representation of the “exchange-like” correlation energy EX and T 2 that is remarkably consistent across ten molecular species, three correlated wavefunctions, and four basis sets. This correlation feature portends the existence of a “pair-point kernel” missing in the usual LS-THC representation of the wavefunction, which critically depends upon pairs of grid points situated close to atoms and with inter-pair distances between one and two Bohr radii. These findings point the way for future LS-THC developments to address these shortcomings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗