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At least 271 records · Page 15

Transformer quantum state: A multipurpose model for quantum many-body problems

Here, inspired by the advancements in large language models based on transformers, we introduce the transformer quantum state (TQS): a versatile machine learning model for quantum many-body problems. In sharp contrast to Hamiltonian/task specific models, TQS can generate the entire phase diagram, predict field strengths with experimental measurements, and transfer such a knowledge to new systems it has never been trained on before, all within a single model. With specific tasks, fine-tuning the TQS produces accurate results with small computational cost. Versatile by design, TQS can be easily adapted to new tasks, thereby pointing towards a general-purpose model for various challenging quantum problems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Sleptonic SUSY: from UV framework to IR phenomenology

We study an attractive scenario, “Sleptonic SUSY”, which reconciles the 125 GeV Higgs scalar and the non-observation of superpartners thus far with potentially pivotal roles for slepton phenomenology: providing viable ongoing targets for LHC discovery, incorporating a co-annihilation partner for detectable thermal relic dark matter, and capable of mediating the potential muon g – 2 anomaly. This is accomplished by a modestly hierarchical spectrum, with sub-TeV sleptons and electroweakinos and with multi-TeV masses for the other new states. We study new elements in the UV MSSM realization of Sleptonic SUSY based on higher-dimensional sequestering and the synergy between the resulting gaugino-mediation, hypercharge D-term mediation and Higgs-mediation of SUSY-breaking, so as to more fully capture the range of possibilities. This framework stands out by harmoniously solving the flavor, CP and μ – Bμ problems of the supersymmetric paradigm. We discuss its extension to orbifold GUTs, including gauge-coupling and b-tau unification. We also develop a non-minimal model with extra Higgs fields, in which the electroweak vacuum is more readily cosmologically stable against decay to a charge-breaking vacuum, allowing a broader range of sleptonic spectra than in the MSSM alone. We survey the rich set of signals possible at the LHC and future colliders, covering both R-parity conservation and violation, as well as for dark matter detection. While the multi-TeV squarks imply a Little Hierarchy Problem, intriguingly, small changes in parameter space to improve naturalness result in dramatic phase transitions to either electroweak-preservation or charge-breaking. In a Multiverse setting, the modest unnaturalness may then be explained by the “principle of living dangerously”.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Efficient conversion of syngas to linear α-olefins by phase-pure χ-Fe5C2

Abstract Oil has long been the dominant feedstock for producing fuels and chemicals, but coal, natural gas and biomass are increasingly explored alternatives 1–3 . Their conversion first generates syngas, a mixture of CO and H 2 , which is then processed further using Fischer–Tropsch (FT) chemistry. However, although commercial FT technology for fuel production is established, using it to access valuable chemicals remains challenging. A case in point is linear α-olefins (LAOs), which are important chemical intermediates obtained by ethylene oligomerization at present 4–8 . The commercial high-temperature FT process and the FT-to-olefin process under development at present both convert syngas directly to LAOs, but also generate much CO 2 waste that leads to a low carbon utilization efficiency 9–14 . The efficiency is further compromised by substantially fewer of the converted carbon atoms ending up as valuable C 5 –C 10 LAOs than are found in the C 2 –C 4 olefins that dominate the product mixtures 9–14 . Here we show that the use of the original phase-pure χ-iron carbide can minimize these syngas conversion problems: tailored and optimized for the process of FT to LAOs, this catalyst exhibits an activity at 290 °C that is 1–2 orders higher than dedicated FT-to-olefin catalysts can achieve above 320 °C (refs. 12–15 ), is stable for 200 h, and produces desired C 2 –C 10 LAOs and unwanted CO 2 with carbon-based selectivities of 51% and 9% under industrially relevant conditions. This higher catalytic performance, persisting over a wide temperature range (250–320 °C), demonstrates the potential of the system for developing a practically relevant technology.

Science & Technology - Other Topics↗

A Subspace-Inclusive Sampling Method for the Computational Design of Compositionally Graded Alloys

Abstract Compositionally graded alloys, a subclass of functionally graded materials (FGMs), utilize localized variations in composition with a single metal part to achieve higher performance than traditional single material parts. In previous work [Kirk, T., Galvan, E., Malak, R., and Arroyave, R., 2018, “Computational Design of Gradient Paths in Additively Manufactured Functionally Graded Materials,” J. Mech. Des., 140, p. 111410. 10.1115/1.4040816], the authors presented a computational design methodology that avoids common issues which limit a gradient alloy’s feasibility, such as deleterious phases, and optimizes for performance objectives. However, the previous methodology only samples the interior of a composition space, meaning designed gradients must include all elements in the space throughout the gradient. Because even small amounts of additional alloying elements can introduce new deleterious phases, this characteristic often neglects potentially simpler solutions to otherwise unsolvable problems and, consequently, discourages the addition of new elements to the state space. The present work improves upon the previous methodology by introducing a sampling method that includes subspaces with fewer elements in the design search. The new method samples within an artificially expanded form of the state space and projects samples outside the true region to the nearest true subspace. This method is evaluated first by observing the sample distribution in each subspace of a 3D, 4D, and 5D state space. Next, a parametric study in a synthetic 3D problem compares the performance of the new sampling scheme to the previous methodology. Lastly, the updated methodology is applied to design a gradient from stainless steel to equiatomic NiTi that has practical uses such as embedded shape memory actuation and for which the previous methodology fails to find a feasible path.

Engineering↗

Modeling of Lithium Nucleation and Plating Kinetics Under Fast Charge Conditions

The onset of lithium nucleation and subsequent plating on the graphite particles is a challenging problem in the design of fast charging batteries. Here, a variational phase field formulation has been developed to initiate the nucleation of lithium particles based on the local plating overpotential conditions and allowing to predict the lithium plating under fast charge conditions. The model demonstrates that (1) at small charging current density, there is no nucleation and plating of metallic lithium, and no effect on the intercalation kinetics; (2) at intermediate charging current densities, initially a stagnated growth from isolated lithium nuclei is observed followed by a continuous growth of metallic lithium; (3) at large charging current densities, a continuous growth of metallic lithium resulting from coalescence of small nuclei into large nuclei decreases the excess interfacial energy, which in turn slows down the intercalation kinetics. The formulation sets the stage for predicting and evaluating the influence of various electrolyte compositions, graphite particle morphologies and electrode loadings on the nucleation and plating dynamics under fast charge conditions.

25 ENERGY STORAGE↗

Wafer-Scale Synthesis of 2D Materials by an Amorphous Phase-Mediated Crystallization Approach

The interest in the wafer-scale growth of two-dimensional (2D) materials, including transition metal dichalcogenides (TMDCs), has been rising for transitioning from lab-scale devices to commercial-scale systems. Among various synthesis techniques, physical vapor deposition, such as pulsed laser deposition (PLD), has shown promise for the wafer-scale growth of 2D materials. However, due to the high volatility of chalcogen atoms (e.g., S and Se), films deposited by PLD usually suffer from a lack of stoichiometry and chalcogen deficiency. To mitigate this issue, excess chalcogen is necessary during the deposition, which results in problems like uniformity or not being repeatable. This study demonstrates a condensed-phase or amorphous phase-mediated crystallization (APMC) approach for the wafer-scale synthesis of 2D materials. This method uses a room-temperature PLD process for the deposition and formation of amorphous precursors with controlled thicknesses, followed by a post-deposition crystallization process to convert the amorphous materials to crystalline structures. This approach maintains the stoichiometry of the deposited materials throughout the deposition and crystallization process and enables the large-scale synthesis of crystalline 2D materials (e.g., MoS 2 and WSe 2 ) on Si/SiO 2 substrates, which is critical for future wafer-scale electronics. We show that the thickness of the layers can be digitally controlled by the number of laser pulses during the PLD phase. Optical spectroscopy is used to monitor the crystallization dynamics of amorphous layers as a function of annealing temperature. The crystalline quality, domain sizes, and the number of layers were explored using nanoscale and atomistic characterization (e.g., AFM, STEM, and EDS) along with electrical characterization to explore process–structure–performance relationships. Finally, this growth technique is a promising method that could potentially be adopted in conventional semiconductor industries for wafer-scale manufacturing of next-generation electronic and optoelectronic devices.

2D electronics↗

Lattice determination of 𝐼=0 and 2 𝜋⁢𝜋 scattering phase shifts with a physical pion mass

Phase shifts for 𝑠-wave 𝜋⁢𝜋 scattering in both the 𝐼 =0 and 𝐼 =2 channels are determined from a lattice QCD calculation performed on 741 gauge configurations obeying G-parity boundary conditions with a physical pion mass and lattice size of 32 3 ×64. These results support our recent 2021 study of direct 𝐶⁢𝑃 violation in 𝐾 → 𝜋⁢𝜋 decay, improving our earlier 2015 calculation. The phase shifts are determined for both stationary and moving 𝜋⁢𝜋 systems, at three (𝐼 = 0) and four (𝐼 = 2) different total momenta. We implement several 𝜋⁢𝜋 interpolating operators including a scalar bilinear “𝜎” operator and paired single-pion bilinear operators with the constituent pions carrying various relative momenta. Several techniques, including correlated fitting and a bootstrap determination of p-values have been used to refine the results and a comparison with the generalized eigenvalue problem method is given. A detailed systematic error analysis is performed which allows phase shift results to be presented at a fixed energy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Gradient-Based Multi-Area Distribution System State Estimation

The increasing distributed and renewable energy resources and controllable devices in distribution systems make fast distribution system state estimation (DSSE) crucial in system monitoring and control. We consider a large multi-phase distribution system and formulate DSSE as a weighted least squares (WLS) problem. We divide the large distribution system into smaller areas of subtree structure, and by jointly exploring the linearized power flow model and the network topology, we propose a gradient-based multi-area algorithm to exactly and efficiently solve the WLS problem. The proposed algorithm enables distributed and parallel computation of the state estimation problem without compromising any performance. Numerical results on a 4,521-node test feeder show that the designed algorithm features fast convergence and accurate estimation results. Comparison with traditional Gauss-Newton method shows that the proposed method has much better performance in distribution systems with a limited amount of reliable measurement. The real-time implementation of the algorithm tracks time-varying system states with high accuracy.

41 EE - Solar Energy Technologies Office (EE-4S)↗

A fourth-order phase-field fracture model: Formulation and numerical solution using a continuous/discontinuous Galerkin method

Modeling crack initiation and propagation in brittle materials is of great importance to be able to predict sudden loss of load-carrying capacity and prevent catastrophic failure under severe dynamic loading conditions. Second-order phase-field fracture models have gained wide adoption given their ability to capture the formation of complex fracture patterns, e.g. via crack merging and branching, and their suitability for implementation within the context of the conventional finite element method. Higher-order phase-field models have also been proposed to increase the regularity of the exact solution and thus increase the spatial convergence rate of its numerical approximation. However, they require special numerical techniques to enforce the necessary continuity of the phase field solution. In this paper, we derive a fourth-order phase-field model of fracture in two independent ways; namely, from Hamilton’s principle and from a higher-order micromechanics-based approach. The latter approach is novel, and provides a physical interpretation of the higher-order terms in the model. In addition, we propose a continuous/discontinuous Galerkin (C/DG) method for use in computing the approximate phase-field solution. This method employs Lagrange polynomial shape functions to guarantee -continuity of the solution at inter-element boundaries, and enforces the required regularity with the aid of additional variational and interior penalty terms in the weak form. Finally, the phase-field equation is coupled with the momentum balance equation to model dynamic fracture problems in hyper-elastic materials. Two benchmark problems are presented to compare the numerical behavior of the C/DG method with mixed finite element methods.

42 ENGINEERING↗

Enhancing Active Distribution Systems Resilience by Fully Distributed Self-Healing Strategy

Distributed restoration can exploit smart grid technologies to enhance the resilience of active distribution networks toward a self-healing smart grid. However, the large number of decision variables, especially the binary ones for reconfiguration, bring challenges to developing scalable distributed distribution service restoration (DDSR) strategies. This paper proposes a fully distributed solution procedure based on the alternating direction method of multipliers (ADMM) for mixed-integer programming problems and applies to develop the DDSR framework. The method consists of relax-drive-polish phases, 1) relaxing binary variables, and applying the convex ADMM as a warm start; 2) driving the solutions toward Boolean values through a proximal operator; 3) fixing the obtained binding binary variables and solving the rest of the problem to polish results and achieve a high-quality suboptimal solution. Then, an autonomous clustering strategy and consensus ADMM are integrated with the proposed method to realize the fully distributed cluster-based framework of DDSR. This framework can first determine DER scheduling and switch status for reconfiguration to energize the out-of-service areas from local faults, and then provide the load restoration solution in a distributed manner for total blackouts in large-scale distribution networks. Furthermore, the effectiveness and scalability of the proposed DDSR framework are demonstrated through testing on the IEEE 123-node, IEEE 8500-node, and synthetic 100k-node test feeders.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Multi-Level Optimal Power Flow Solver in Large Distribution Networks

Solving optimal power flow (OPF) problems for large distribution networks incurs high computational complexity. We consider a large multi-phase distribution network of tree topology with a deep penetration of active devices. We divide the network into collaborating areas featuring subtree topology and subareas featuring subsubtree topology. We design a multilevel implementation of the primal-dual gradient algorithm to solve the voltage regulation OPF problems while preserving nodal voltage information and topological information within areas and subareas. Numerical results on a 4,521-node system verify that the proposed algorithm can significantly improve the computational speed without compromising any optimality.

41 EE - Solar Energy Technologies Office (EE-4S)↗

Integrated Sustainable Product Design With Warranty and End-of-Use Considerations

The concept of integrated sustainable product design has recently emerged, aiming to incorporate downstream life cycle performance into the initial product design to enhance sustainability. Various sustainable product design tools based on life cycle assessment or quality function deployment have been established while the impact of reliability on circular practices has received limited attention. Recognizing the critical role of product reliability in post-design performance, this paper develops a product design optimization model that considers the warranty performance and the effect of end-of-use options. The model takes into account the effect of uncertain operating conditions on product reliability. Two optimization goals including the minimization of expected unit life cycle cost and environmental impact are achieved by the model. To demonstrate the benefits of the integrated approach, the model is applied to an electric motor design problem. The results highlight that integrating end-of-use options in the early design phase leads to adjustments in component selection and reliability design. Moreover, the circular utilization of used products enables cost savings throughout the product’s life cycle and contributes to environmental impact reduction. Finally, the study analyzes the effects of operating conditions, warranty policies, and take-back prices for used products on design decisions, providing valuable insights for product designers.

Integrated design↗

From Anderson localization on random regular graphs to many-body localization

Highlights: • Anderson transition from ergodicity to localization on random regular graphs (RRG). • Analytical, pool method, and exact-diagonalization study of correlations on RRG. • Many-body localization (MBL) to ergodicity transition: quantum dots and spin chains. • Dynamical eigenstate correlation functions in RRG and MBL problems. • Anderson localization on RRG as a toy model for MBL. The article reviews the physics of Anderson localization on random regular graphs (RRG) and its connections to many-body localization (MBL) in disordered interacting systems. Properties of eigenstate and energy level correlations in delocalized and localized phases, as well at criticality, are discussed. In the many-body part, models with short-range and power-law interactions are considered, as well as the quantum-dot model representing the limit of the “most long-range” interaction. Central themes – which are common to the RRG and MBL problems – include ergodicity of the delocalized phase, localized character of the critical point, strong finite-size effects, and fractal scaling of eigenstate correlations in the localized phase.

36 MATERIALS SCIENCE↗

Multi-Level Optimal Power Flow Solver in Large Distribution Networks: Preprint

Solving optimal power flow (OPF) problem for large distribution networks incurs high computational complexity. We consider a large multi-phase distribution networks of tree topology with deep penetration of active devices. We divide the network into collaborating areas featuring subtree topology and subareas featuring subsubtree topology. We design a multi-level implementation of the primal-dual gradient algorithm for solving the voltage regulation OPF problems while preserving nodal voltage information and topological information within areas and subareas. Numerical results on a 4,521-node system verifies that the proposed algorithm can significantly improve computational speed without compromising any optimality.

41 EE - Solar Energy Technologies Office (EE-4S)↗

Performance Evaluation of hypre Solvers

This report compares GPU and CPU performance of structured and unstructured hypre solvers on Lassen and Summit. We applied the solvers to various problems of different sizes varying the number of nodes and processes. We provide the individual results for setup phase and solve phase, since preconditioned solvers are often used in different settings. While for a single system solve the total time is determined by the sum of setup and solve time, this can change for different scenarios. For example, in time dependent problems the preconditioner might have to be setup only occasionally or possibly even only once. In that situation solve times will dominate. Thus, since often better GPU speedups can be attained in the solve phase, this will lead to generally better speedups.

97 MATHEMATICS AND COMPUTING↗

Arbitrary Order Virtual Element Methods for High‐Order Phase‐Field Modeling of Dynamic Fracture

ABSTRACT Accurate modeling of fracture nucleation and propagation in brittle and ductile materials subjected to dynamic loading is important in predicting material damage and failure under extreme conditions. Phase‐field fracture models have garnered a lot of attention in recent years due to their success in representing damage and fracture processes in a wide class of materials and under a variety of loading conditions. Second‐order phase‐field fracture models are by far the most popular among researchers (and increasingly, among practitioners), but fourth‐order models have started to gain broader acceptance since their more recent introduction. The exact solution corresponding to these high‐order phase‐field fracture models has higher regularity. Thus, numerical solutions of the model equations can achieve improved accuracy and higher spatial convergence rates. In this work, we develop a virtual element framework for the high‐order phase‐field model of dynamic fracture. The virtual element method (VEM) can be regarded as a generalization of the classical finite element method. In addition to many other desirable characteristics, the VEM allows computing on polytopal meshes. Here, we use ‐conforming virtual elements and the generalized‐ time integration method for the momentum balance equation, and adopt ‐conforming virtual elements for the high‐order phase‐field equation. We verify our virtual element framework using classical quasi‐static benchmark problems and demonstrate its capabilities with the aid of numerical simulations of dynamic fracture in brittle materials.

42 ENGINEERING↗

Decoupled few-femtosecond phase transitions in vanadium dioxide

Abstract The nature of the insulator-to-metal phase transition in vanadium dioxide (VO 2 ) is one of the longest-standing problems in condensed-matter physics. Ultrafast spectroscopy has long promised to determine whether the transition is primarily driven by the electronic or structural degree of freedom, but measurements to date have been stymied by their sensitivity to only one of these components and/or their limited temporal resolution. Here we use ultra-broadband few-femtosecond pump-probe spectroscopy to resolve the electronic and structural phase transitions in VO 2 at their fundamental time scales. Our experiments show that the system transforms into a bad-metallic phase within 10 fs after photoexcitation, but requires another 100 fs to complete the transition, during which we observe electronic oscillations and a partial re-opening of the bandgap, signalling a transient semi-metallic state. Comparisons with tensor-network simulations and density-functional theory calculations show these features result from an unexpectedly fast structural transition, in which the vanadium dimers separate and untwist with two different timescales. Our results resolve the structural and electronic nature of the light-induced phase transition in VO 2 and establish ultra-broadband few-femtosecond spectroscopy as a powerful tool for studying quantum materials out of equilibrium.

Science & Technology - Other Topics↗

Ensemble Learning Based Convex Approximation of Three-Phase Power Flow

Though the convex optimization has been widely used in power systems, it still cannot guarantee to yield a tight (accurate) solution to some problems. To mitigate this issue, this paper proposes an ensemble learning based convex approximation for alternating current (AC) power flow equations that differs from the existing convex relaxations. The proposed approach is based on three-phase quadratic power flow equations in rectangular coordinates. To develop this data-driven convex approximation of power flows, the polynomial regression (PR) is first deployed as a basic learner to fit convex relationships between the independent and dependent variables. Then, ensemble learning algorithms such as gradient boosting (GB) and bagging are introduced to combine learners to boost model performance. Based on the learned convex approximation of power flow, optimal power flow (OPF) is formulated as a convex quadratic programming problem. The simulation results on IEEE standard cases of both balanced and unbalanced systems show that, in the context of solving OPF, the proposed data-driven convex approximation outperforms the conventional semi-definite programming (SDP) relaxation in both accuracy and computational efficiency, especially in the cases that the conventional SDP relaxation fails

Convex approximation↗