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DOE OSTI2021

Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory

Accurate and affordable methods to characterize the electronic structure of solids are important for targeted materials design. Embedding-based methods provide an appealing balance in the trade-off between cost and accuracy-particularly when studying localized phenomena. Here, we use the density matrix embedding theory (DMET) algorithm to study the electronic excitations in solid-state defects with a restricted open-shell Hartree-Fock (ROHF) bath and multireference impurity solvers, specifically, complete active space self-consistent field (CASSCF) and n-electron valence state second-order perturbation theory (NEVPT2). In this work, we apply the method to investigate the electronic excitations in an oxygen vacancy (OV) on a MgO(100) surface and find absolute deviations within 0.05 eV between DMET using the CASSCF/NEVPT2 solver, denoted as CAS-DMET/NEVPT2-DMET, and the nonembedded CASSCF/NEVPT2 approach. Next, we establish the practicality of DMET by extending it to larger supercells for the OV defect and a neutral silicon vacancy in diamond where the use of nonembedded CASSCF/NEVPT2 is extremely expensive.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory

Here, we investigate the negatively charged nitrogen-vacancy center in diamond using periodic density matrix embedding theory (pDMET). To describe the strongly correlated excited states of this system, the complete active space self-consistent field (CASSCF) followed by n-electron valence state second-order perturbation theory (NEVPT2) was used as the impurity solver. Since the NEVPT2-DMET energies show a linear dependence on the inverse of the size of the embedding subspace, we performed an extrapolation of the excitation energies to the nonembedding limit using a linear regression. The extrapolated NEVPT2-DMET first triplet–triplet excitation energy is 2.31 eV and that for the optically inactive singlet–singlet transition is 1.02 eV, both in agreement with the experimentally observed vertical excitation energies of ∼2.18 eV and ∼1.26 eV, respectively. This is the first application of pDMET to a charged periodic system and the first investigation of the NV – defect using NEVPT2 for periodic supercell models.

36 MATERIALS SCIENCE↗

DOE OSTI2017

An Augmented Lagrangian Filter Method for Real-Time Embedded Optimization

We present a filter line-search algorithm for nonconvex continuous optimization that combines an augmented Lagrangian function and a constraint violation metric to accept and reject steps. The approach is motivated by real-time optimization applications that need to be executed on embedded computing platforms with limited memory and processor speeds. The proposed method enables primal–dual regularization of the linear algebra system that in turn permits the use of solution strategies with lower computing overheads. We prove that the proposed algorithm is globally convergent and we demonstrate the developments using a nonconvex real-time optimization application for a building heating, ventilation, and air conditioning system. Our numerical tests are performed on a standard processor and on an embedded platform. Lastly, we demonstrate that the approach reduces solution times by a factor of over 1000.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Voltage Stability Analysis of Power Systems With Induction Motors Based on Holomorphic Embedding

Load characteristics have substantial influence on the voltage stability of power systems. The self-restorative characteristic and stalling of induction motor loads can deteriorate the voltage stability, so it is necessary to develop accurate and efficient dynamic analysis methods for voltage stability analysis of systems with induction motor loads. In this paper, a set of methods based on holomorphic embedding is proposed, which is able to solve steady states and dynamics of a power system with induction motors. The paper is the first work that applies holomorphic embedding to dynamic problems of power systems. Here, the test cases on the IEEE 14-bus system, the NPCC 140-bus system, and the Polish 2383-bus system verify both accuracy and efficiency of the proposed methods.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2017

Additively Manufactured IN718 Components with Wirelessly Powered and Interrogated Embedded Sensing

A methodology is described for embedding commercial-off-the-shelf sensors together with wireless communication and power circuit elements using direct laser metal sintered additively manufactured components. Physics based models of the additive manufacturing processes and sensor/wireless level performance models guided the design and embedment processes. A combination of cold spray deposition and laser engineered net shaping was used to fashion the transmitter/receiving elements and embed the sensors, thereby providing environmental protection and component robustness/survivability for harsh conditions. By design, this complement of analog and digital sensors were wirelessly powered and interrogated using a health and utilization monitoring system; enabling real-time, in situ prognostics and diagnostics.

embedded sensing↗

DOE OSTI2021

An Introduction to Word Embeddings and Language Models

Language models have advanced at a phenomenal pace over the past decade. This document provides a short introduction to terminology, word embeddings (aka low-dimensional representations), and popular large-scale language models (LMs). Word embeddings are used to represent words as numerical vectors and are context-independent, meaning a word can only have a single representation (e.g., club can only be club sandwich, not golf club ). Language models can determine the probability of a given sequence of words occurring in a sentence and can provide context to distinguish between words and phrases that sound similar. LMs are context-dependent (e.g., club can be club sandwich or golf club ) and largely fall in two main classes – autoregressive and autoencoding models. Autoregressive models are pretrained on the classic language modeling task: guess the next token having read all the previous ones. Those models can be fine-tuned and achieve great results on many tasks, the most natural application is text generation. A typical example of such models is GPT, but others include GPT-2, GPT-3, CTLR, TRANSFORMER-XL, REFORMER, XLNET. Autoencoding models are pretrained by corrupting the input tokens in some way and trying to reconstruct the original sentence. They can be fine-tuned and achieve great results on many tasks such as text generation, but their most natural application is sentence classification or token classification. A typical example of such models is BERT, but others include ROBERTA, ALBERT, XML, XML-ROBERTA, FLAUBERT AND LONGFORMER.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Improving energy efficiency of Embedded DRAM Caches for High-end Computing Systems

With increasing system core-count, the size of last level cache (LLC) has increased and since SRAM consumes high leakage power, power consumption of LLCs is becoming a significant fraction of processor power consumption. To address this, researchers have used embedded DRAM (eDRAM) LLCs which consume low-leakage power. However, eDRAM caches consume a significant amount of energy in the form of refresh energy. In this paper, we propose ESTEEM, an energy saving technique for embedded DRAM caches. ESTEEM uses dynamic cache reconfiguration to turn-off a portion of the cache to save both leakage and refresh energy. It logically divides the cache sets into multiple modules and turns-off possibly different number of ways in each module. Microarchitectural simulations confirm that ESTEEM is effective in improving performance and energy efficiency and provides better results compared to a recently-proposed eDRAM cache energy saving technique, namely Refrint. For single and dual-core simulations, the average saving in memory subsystem (LLC+main memory) on using ESTEEM is 25.8% and 32.6%, respectively and average weighted speedup are 1.09X and 1.22X, respectively. Additional experiments confirm that ESTEEM works well for a wide-range of system parameters.

cache reconfiguration↗

DOE OSTI2014

Palo Alto Research Center - Smart Embedded Network of Sensors with an Optical Readout

PARC is developing new fiber optic sensors that would be embedded into batteries to monitor and measure key internal parameters during charge and discharge cycles. Two significant problems with today's best batteries are their lack of internal monitoring capabilities and their design oversizing. The lack of monitoring interferes with the ability to identify and manage performance or safety issues as they arise, which are presently managed by very conservative design oversizing and protection approaches that result in cost inefficiencies. PARC's design combines low-cost, embedded optical battery sensors and smart algorithms to overcome challenges faced by today's best battery management systems. These advanced fiber optic sensing technologies have the potential to dramatically improve the safety, performance, and life-time of energy storage systems.

25 ENERGY STORAGE↗

DOE OSTI2019

A Little Something on the Side: Exploration of Power Side-channels in Embedded Cryptography

Given the ubiquity of embedded devices in modern society, strong cryptographic solutions are a necessity to ensure privacy and security. In addition to the challenges that traditional cryptography faces, embedded cryptography is more vulnerable to side-channel attacks due to its location in the hands of the (un)trusted user. We propose that adjusting the mathematical properties of the cryptosystems can affect the information leakage through these side-channels. Our experimental results confirm that the information leakage from power side-channels is heavily affected by both the mathematical structure as well as discrete implementation choices.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Assessing the Benefits and Implementations of Secure Embedded Intelligence

This is a poster submission, so we do not have a formal abstract; however, we have included a couple of the main points of the poster. Motivation Current ICS/IIoT reference architectures are ill-suited to continue to meet industry demands. Architectures such as the Purdue Model and ISA-95 split cyber-physical systems into distinct levels; however, business needs and cybersecurity requirements constantly require cross-cutting solutions. Further, newly defined IIoT architectures are better suited for Industry 4.0 systems, but they leave out the feedback seen in Purdue and ISA-95. This underscores a need for new architectures, without which IT and OT boundaries will continue to grow. Secure embedded intelligence (SEI) should drive the creation of these new architectures. Secure Embedded Intelligence Advances in sensing, computation, and automated analysis have opened new possibilities for increased security, performance, and cost savings. SEI enables advanced technology to be utilized to drive new reference architectures to achieve these possibilities while integrating trust and risk.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2021

Distributed Embedded Energy Converters for Ocean Wave Energy Harvesting: Enabling a Domain of Transformative Technologies: Preprint

Distributed embedded energy conversion technology (DEEC-Tec) is a very promising - but underdeveloped - domain in marine renewable energy research. The technology utilizes small distributed embedded energy converters (DEECs) that, in aggregate, form a much larger energy harvesting-converting structure. Each DEEC is a small transducer - an individual mechanism that converts one form of energy into another. A transducer's specific mode of operation can be based upon any number of physical phenomena, including variable capacitance, variable magnetic fields, or piezoelectrics. It is the dynamic deformation of a structure made from such DEECs (a DEEC-Tec structure) that provides the needed physical phenomena (the external energy source) for the underlying transducers to intake and convert energy into another form, such as electricity. DEEC-Tec structures designed specifically to dynamically deform in the presence of ocean wave energy - for the purpose of harvesting and converting that energy - can be called flexWECs. A flexWEC's gross shape (topology) and its compliant characteristics (morphologies) are chiefly determined by how the DEECs making up its structure are arranged and implemented. In turn, those corresponding topologies and morphologies will largely determine how a flexWEC interacts with - and dynamically deforms within - the presence of ocean wave energy. FlexWECs appear to have many attractive features, including broad-banded ocean energy conversion, in situ energy conversion throughout an entire flexWEC structure, inherent redundancy, and appealing material and manufacturing costs. To this end, the design and development of any particular flexWEC or flexWEC feature is a revolutionary opportunity for how we conceptualize and envision the future of ocean wave energy conversion.

50 EE - Wind and Water Power Program - Water (EE-4↗

DOE OSTI2021

Distributed Embedded Energy Converters for Ocean Wave Energy Harvesting: Enabling a Domain of Transformative Flexible Technologies

DEEC↗

DOE OSTI2016

Recurrent embedded substorms during the 19 October 1998 GEM storm

The 18–19 October 1998 GEM (Geospace Environment Modeling) storm was associated with a long interval of remarkably steady southward interplanetary magnetic field. Here in this study we demonstrate that classical substorms occurred throughout the interval and that the storm appears to be composed of the typical two-mode response consisting of a recurrent loading/unloading cycle on a timescale of approximately 2–4 h together with an episodic/bursty continuously driven component operating on a timescale of 5–15 min. The loading/unloading activity is manifested as typical poleward expanding “embedded” substorms (embedded into the auroral oval) emerging from the equatorward regions of the auroral distribution, while the continuously driven component is manifested by the episodic ejection of streamers equatorward from poleward boundary activations. The streamers subsequently produce torches and eastward drifting omega bands which likely moderate the need for substorms to occur more frequently than observed.

58 GEOSCIENCES↗

DOE OSTI2019

Highly Uniform Resistive Switching in HfO 2 Films Embedded with Ordered Metal Nanoisland Arrays

Memristors enter a critical developmental stage where emerging large-scale integration methods face major challenges with severe switching instabilities in the oxide layer. In this work, the superior uniformity is achieved within HfO 2 films by embedding highly ordered metal nanoisland (NI) arrays. Embedded films exhibit a significant reduction in both SET and RESET while displaying enhanced uniformity in operating voltages and resistance states. This behavior is attributed to the concentration of electric fields along Pt and Ti NIs and their interactions with the surrounding oxide film matrix environment, which induce separate and distinct filamentary formation mechanisms that affect the stability. A method is reported to further optimize the uniformity of the SET voltage by translating the NI array position down the film-thickness dimension towards the bottom electrode. A comparison of the density and distribution of the oxygen vacancies responsible for the formation/dissolution of conducting filaments is made via combined electrostatic force microscopy and conductive atomic force microscopy (c-AFM) studies. Finally, complete observation of the morphological evolution of conducting filaments produced by Pt and Ti is enabled by 3D c-AFM nanotomography and cross-sectional scanning transmission electron microscopy–energy dispersive spectroscopy to provide direct correlations between NI-oxide interactions and overall switching performance.

36 MATERIALS SCIENCE↗

DOE OSTI2015

In Situ Fabrication of PtCo Alloy Embedded in Nitrogen-Doped Graphene Nanopores as Synergistic Catalyst for Oxygen Reduction Reaction

A novel PtCo alloy in situ etched and embedded in graphene nanopores (PtCo/NPG) as a high-performance catalyst for ORR was reported. Graphene nanopores were fabricated in situ while forming PtCo nanoparticles that were uniformly embedded in the graphene nanopores. Given the synergistic effect between PtCo alloy and nanopores, PtCo/NPG exhibited 11.5 times higher mass activity than that of the commercial Pt/C cathode electrocatalyst. DFT calculations indicated that the nanopores in NPG cannot only stabilize PtCo nanoparticles but can also definitely change the electronic structures, thereby change its adsorption abilities. This enhancement can lead to a favorable reaction pathway on PtCo/NPG for ORR. This study showed that PtCo/NPG is a potential candidate for the next generation of Pt-based catalysts in fuel cells. This study also offered a promising alternative strategy and enabled the fabrication of various kinds of metal/graphene nanopore nanohybrids with potential applications in catalysts and potential use for other technological devices. The authors acknowledge the financial support from the National Basic Research Program (973 program, No. 2013CB733501), Zhejiang Provincial Education Department Research Program (Y201326554) and the National Natural Science Foundation of China (No. 21306169, 21101137, 21136001, 21176221 and 91334013). D. Mei acknowledges the support from the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. Computing time was granted by the grand challenge of computational catalysis of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) and by the National Energy Research Scientific Computing Center (NERSC).

electrocatalysis↗

DOE OSTI2015

Combinatorial Search for High-Activity Hydrogen Catalysts Based on Transition-Metal-Embedded Graphitic Carbons

Transition metal (TM) atoms in porphyrin–like complexes play important roles in many protein and enzymetic systems, where crystal–field effects are used to modify d–orbital levels. Inspired by the tunable electronic structure of these motifs, a high–throughput computational search for synthetic hydrogen catalysts is performed based on a similar motif of TM atoms embedded into the lattice of graphene. Based on an initial list of 300 possible embedding geometries, binders, and host atoms, descriptors for stability and catalytic activity are applied to extract ten promising candidates for hydrogen evolution, two of which are expected to exhibit high activity for hydrogen oxidation. In several instances, the active TM atoms are earth–abundant elements that show no activity in the bulk phase, highlighting the importance of the coordination environment in tuning the d–orbitals. In conclusion, it is found that the most active candidates involve a hitherto unreported surface reaction pathway that involves a Kubas–complex intermediate, which significantly lowers the kinetic barrier associated with hydrogen dissociation and association.

08 HYDROGEN↗

DOE OSTI2020

Controlled One‐pot Synthesis of Nickel Single Atoms Embedded in Carbon Nanotube and Graphene Supports with High Loading

Abstract Single‐atom catalysts (SACs) have attracted much attentions due to the advantages of high catalysis efficiency and selectivity. However, the controllable and efficient synthesis of SACs remains a significant challenge. Herein, we report a controlled one‐pot synthesis of nickel single atoms embedded on nitrogen‐doped carbon nanotubes (NiSA−N−CNT) and nitrogen‐doped graphene (NiSA−N−G). The formation of NiSA−N−CNT is due to the solid‐to‐solid rolling up mechanism during the high temperature pyrolysis at 800 °C from the stacked and layered Ni‐doped g‐C 3 N 4 , g‐C 3 N 4 −Ni structure to a tubular CNT structure. Addition of citric acid introduces an amorphous carbon source on the layered g‐C 3 N 4 −Ni and after annealing at the same temperature of 800 °C, instead of formation of NiSA−N−CNT, Ni single atoms embedded in planar graphene type supports, NiSA−N−G were obtained. The density functional theory (DFT) calculation indicates the introduction of amorphous carbon source substantially reduces the structure fluctuation or curvature of layered g‐C 3 N 4 ‐Ni intermediate products, thus interrupting the solid‐to‐solid rolling process and leading to the formation of planar graphene type supports for Ni single atoms. The as‐synthesized NiSA−N−G with Ni atomic loading of ∼6 wt% catalysts shows a better activity and stability for the CO 2 reduction reaction (CO 2 RR) than NiSA−N−CNT with Ni atomic loading of ∼15 wt% due to the open and exposed Ni single atom active sites in NiSA−N−G. This study demonstrates for the first time the feasibility in the control of the microstructure of carbon supports in the synthesis of SACs.

Zhao, Shiyong↗

DOE OSTI2018

Interface and embedded joint methods for modeling dynamic fracture opening by explosive products [Two methods for modeling dynamic fracture opening by explosive products]

Two computational approaches are proposed in the paper to model dynamic fracture opening by explosive products. The first method assumes that the fractures may be modeled using flow elements embedded along the mesh lines. This method models crack opening in a straightforward way by splitting the nodes of the computational grid. It can account for crack branching; however, the crack directions are constrained by existing mesh faces, which may lead to mesh dependence. Also, the stress in flow elements is calculated explicitly separate from the surrounding solid elements that can impose additional limits on the time step stability condition for explicit integration. The second approach uses embedded flow elements to model the cracks. Typical thickness of the cracks is much smaller than the element size. Therefore, gas pressure in the cracks is assumed to be in stress equilibrium with the element stress. To achieve this, the crack thickness and the state of the gas is updated simultaneously with the state of the solid element which contains the crack. Therefore, the time step is controlled by the explicit solver applied for the solid and does not depend on the thickness of the crack. In conclusion, the main disadvantage of the second approach is due to the complexity of modeling multiple intersecting cracks, which go through the same element. We discuss the areas of possible applications of these 2 methods and the ways to improve and enhance them for future practical applications.

58 GEOSCIENCES↗