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At least 253 records · Page 14

Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals

Vibrational heat-bath configuration interaction (VHCI)—a selected configuration interaction technique for vibrational structure theory—has recently been developed in two independent works [J. H. Fetherolf and T. C. Berkelbach, J. Chem. Phys. 154, 074104 (2021); A. U. Bhatty and K. R. Brorsen, Mol. Phys. 119, e1936250 (2021)], where it was shown to provide accuracy on par with the most accurate vibrational structure methods with a low computational cost. Here, we eliminate the memory bottleneck of the second-order perturbation theory correction using the same (semi)stochastic approach developed previously for electronic structure theory. This allows us to treat, in an unbiased manner, much larger perturbative spaces, which are necessary for high accuracy in large systems. Stochastic errors are easily controlled to be less than 1 cm−1. We also report two other developments: (i) we propose a new heat-bath criterion and an associated exact implicit sorting algorithm for potential energy surfaces expressible as a sum of products of one-dimensional potentials; (ii) we formulate VHCI to use a vibrational self-consistent field (VSCF) reference, as opposed to the harmonic oscillator reference configuration used in previous reports. Our tests are done with quartic and sextic force fields, for which we find that with VSCF, the minor improvements to accuracy are outweighed by the higher computational cost associated the matrix element evaluations. We expect VSCF-based VHCI to be important for more general potential representations, for which the harmonic oscillator basis function integrals are no longer analytic.

Chemistry↗

Microscopic Theory of Nuclear Fission: A Review

This paper reviews how nuclear fission is described within nuclear density functional theory. A distinction should be made between spontaneous fission, where half-lives are the main observables and quantum tunnelling the essential concept, and induced fission, where the focus is on fragment properties and explicitly time-dependent approaches are often invoked. Overall, the cornerstone of the density functional theory approach to fission is the energy density functional formalism. The basic tenets of this method, including some well-known tools such as the Hartree–Fock–Bogoliubov (HFB) theory, effective two-body nuclear potentials such as the Skyrme and Gogny force, finite-temperature extensions and beyond mean-field corrections, are presented succinctly. The energy density functional approach is often combined with the hypothesis that the time-scale of the large amplitude collective motion driving the system to fission is slow compared to typical time-scales of nucleons inside the nucleus. In practice, this hypothesis of adiabaticity is implemented by introducing (a few) collective variables and mapping out the many-body Schrödinger equation into a collective Schrödinger-like equation for the nuclear wave-packet. The region of the collective space where the system transitions from one nucleus to two (or more) fragments defines what are called the scission configurations. The inertia tensor that enters the kinetic energy term of the collective Schrödinger-like equation is one of the most essential ingredients of the theory, since it includes the response of the system to small changes in the collective variables. For this reason, the two main approximations used to compute this inertia tensor, the adiabatic time-dependent HFB and the generator coordinate method, are presented in detail, both in their general formulation and in their most common approximations. The collective inertia tensor enters also the Wentzel–Kramers–Brillouin (WKB) formula used to extract spontaneous fission half-lives from multi-dimensional quantum tunnelling probabilities (For the sake of completeness, other approaches to tunnelling based on functional integrals are also briefly discussed, although there are very few applications.) It is also an important component of some of the time-dependent methods that have been used in fission studies. Concerning the latter, both the semi-classical approaches to time-dependent nuclear dynamics and more microscopic theories involving explicit quantum-many-body methods are presented. One of the hallmarks of the microscopic theory of fission is the tremendous amount of computing needed for practical applications. In particular, the successful implementation of the theories presented in this article requires a very precise numerical resolution of the HFB equations for large values of the collective variables. This aspect is often overlooked, and several sections are devoted to discussing the resolution of the HFB equations, especially in the context of very deformed nuclear shapes. In particular, the numerical precision and iterative methods employed to obtain the HFB solution are documented in detail. Finally, a selection of the most recent and representative results obtained for both spontaneous and induced fission is presented, with the goal of emphasizing the coherence of the microscopic approaches employed. In conclusion, although impressive progress has been achieved over the last two decades to understand fission microscopically, much work remains to be done. Several possible lines of research are outlined in the conclusion.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Particle-hole symmetric slave-boson method for the mixed valence problem

We introduce an analytic slave-boson method for treating the finite-𝑈 Anderson impurity model. Our approach introduces two bosons to track both 𝑄 ⇌ 𝑄 ± 1 valence fluctuations and reduces to a single symmetric 𝑠 boson in the effective action, encoding all the high-energy atomic physics information in the boson's kinematics, while the low-energy part of the action remains unchanged across finite-𝑈, infinite-𝑈, and Kondo limits. We recover the infinite-𝑈- and Kondo-limit actions from our approach and show that the Kondo resonance already develops in the normal state when the slave boson has yet to condense. We show that the slave rotor and 𝑠 boson have the same algebraic structure, and we establish a unified functional integral framework connecting the 𝑠-boson and slave-rotor representations for the single-impurity Anderson model.

Anderson impurity model↗

Large-scale structure perturbation theory without losing stream crossing

Here, we suggest an approach to perturbative calculations of large-scale clustering in the Universe that includes from the start the stream crossing (multiple velocities for mass elements at a single position) that is lost in traditional calculations. Starting from a functional integral over displacement, the perturbative series expansion is in deviations from (truncated) Zel’dovich evolution, with terms that can be computed exactly even for stream-crossed displacements. We evaluate the one-loop formulas for displacement and density power spectra numerically in 1D, finding dramatic improvement in agreement with N-body simulations compared to the Zel’dovich power spectrum (which is exact in 1D up to stream crossing). Beyond 1D, our approach could represent an improvement over previous expansions even aside from the inclusion of stream crossing, but we have not investigated this numerically. In the process we show how to achieve effective-theory-like regulation of small-scale fluctuations without free parameters.

79 ASTRONOMY AND ASTROPHYSICS↗

Guest Editorial Electric Machines in Renewable Energy Applications

The main objective of this special issue is to collect and disseminate publications that highlight recent advances and breakthroughs in the area of renewable energy resources. The use of these resources for production of electricity is increasing rapidly worldwide. As of 2015, a majority of countries have set renewable electricity targets in the 10%-40% range to be achieved by 2020-2030, with a few notable exceptions aiming for 100% generation by renewables. We are experiencing a truly unprecedented transition away from fossil fuels, driven by environmental, energy security, and socio-economic factors.Electric machines can be found in a wide range of renewable energy applications, such as wind turbines, hydropower and hydrokinetic systems, flywheel energy storage devices, and low-power energy harvesting systems. Hence, the design of reliable, efficient, cost-effective, and controllable electric machines is crucial in enabling even higher penetrations of renewable energy systems in the smart grid of the future. In addition, power electronic converter design and control is critical, as they provide essential controllability, flexibility, grid interface, and integration functions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Thermal Overloading Risk Mitigation With a Semi-Analytical Probabilistic Model on Branch Current

A semi-analytical formulation is presented in this paper for the probability computation of branch current in multiphase systems. The developed formula is derived based on the linear power flow model in rectangular coordinates. The system uncertainty injections can be renewable energy resources or loads and are modeled using a Gaussian mixture model (GMM). The developed formula can be used to compute the line current violation probability as well as integrate into optimal power flow problem as chance-constraint relaxation. Here, the proposed formula is first compared with the Matlab embedded numerical integration function to show its performance. Besides, the semi-analytical formula is validated and compared with the Monte Carlo simulation method using the IEEE 123-bus system, EPRI Ckt5, and Ckt7 systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Networked Microgrids for Grid Resilience, Robustness, and Efficiency: A Review

Networked microgrids (NMGs) are clusters of microgrids that are physically connected and functionally interoperable. The massive and unprecedented deployment of smart grid technologies, new business models, and involvement of new stakeholders enable NMGs to be a conceptual operation paradigm for future distribution systems. Much work needs to be done, however, to enable NMGs to achieve seamless coordination, including physical, communication, and functional integration. In this paper, we review and summarize the state-of-the-art methodologies for operation and control of NMGs. Furthermore, we also specifically discuss the notion of dynamic boundaries for advanced microgrid applications. In addition, we introduce the opportunities, challenges, and possible solutions regarding NMGs for improving grid resilience, robustness, and efficiency.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Geranylgeranylated-chlorophyll-protein complexes in lhl3 mutant of the green alga Chlamydomonas reinhardtii

Chlorophylls a and b (Chl a and b) are involved in light harvesting, photochemical reactions, and electron transfer reactions in plants and green algae. The core complexes of the photosystems (PSI and PSII) associate with Chl a, while the peripheral antenna complexes (LHCI and LHCII) bind Chls a and b. One of the final steps of Chl biosynthesis is the conversion of geranylgeranylated Chls (Chls GG ) to phytylated Chls by geranylgeranyl reductase (GGR). Here, we isolated and characterized a pale green mutant of the green alga Chlamydomonas reinhardtii that was very photosensitive and was unable to grow photoautotrophically. This mutant has a 16-bp deletion in the LHL3 gene, which resulted in the loss of LHL3 and GGR and accumulated only Chls GG . The lhl3 mutant cells grown in the dark accumulated PSII and PSI proteins at 25–50% of WT levels, lacked PSII activity, and retained a decreased PSI activity. The PSII and PSI proteins were depleted to trace amounts in the mutant cells grown in light. In contrast, the accumulation of LHCI and LHCII was unaffected except for LHCA3. Our results suggest that the replacement of Chls with Chls GG strongly affects the structural and functional integrity of PSII and PSI complexes but their associating LHC complexes to a lesser extent. Affinity purification of HA-tagged LHL3 confirmed the formation of a stable LHL3-GGR complex, which is vital for GGR stability. The LHL3-GGR complex contained a small amount of PSI complex assembly factors, suggesting a putative coupling between Chl synthesis and PSI complex assembly.

59 BASIC BIOLOGICAL SCIENCES↗

Using leaf and stomatal traits to predict biomass production and water use efficiency in Populus

Climate change is reshaping ecosystems, driving plants to adapt through leaf-trait plasticity that reflects strategies for growth and water use. Predicting biomass production and intrinsic water use efficiency (iWUE) remains challenging because of genetic, taxonomic, and environmental variability. Here, we used eastern cottonwood and Populus hybrids as a model system to test whether easily measurable leaf traits can serve as reliable predictors of performance, and whether adding stomatal and biochemical traits improves predictive power. Across two field sites in Mississippi, leaf mass per area (LMA), biomass production, iWUE, leaf area, and foliar nitrogen ( N %) differed significantly among taxa and sites, while other traits were conserved. Factorial analysis of mixed data (FAMD) revealed distinct clustering of taxa and sites, indicating coordinated variation among leaf and stomatal traits. Pairwise correlations highlighted fundamental trade-offs, with biomass positively related to LMA and petiole length but negatively associated with iWUE, N %, and carbon isotopic ratios (δ 13 C). Leaf temperature and leaf angle varied among taxa and were significantly correlated with LMA and petiole length, suggesting mechanisms of heat dissipation and leaf movability that link simple traits to gas exchange and productivity. Weighted multiple linear regression models explained 80%–91% of variation in biomass production and iWUE. Models using only LMA, petiole length, and stomatal metrics performed nearly as well as those incorporating N %, and δ 13 C, with complex traits adding approximately 10% explanatory power. These results demonstrate that simple morphological traits capture integrated functional trade-offs, while complex traits refine predictions. This tiered approach provides an efficient framework for selecting high-yielding, water-efficient genotypes of Populus and other hardwood species, offering practical pathways to enhance carbon uptake and iWUE under climate change.

biomass production↗

From oxide epitaxy to freestanding membranes: Opportunities and challenges

Motivated by the growing demand to integrate functional oxides with dissimilar materials, numerous studies have been undertaken to detach a functional oxide film from its original substrate, effectively forming a membrane, which can then be affixed to the desired host material. This review article is centered on the synthesis of functional oxide membranes, encompassing various approaches to their synthesis, exfoliation, and transfer techniques. First, we explore the characteristics of thin-film growth techniques with emphasis on molecular beam epitaxy. We then examine the fundamental principles and pivotal factors underlying three key approaches of creating membranes: (i) chemical lift-off, (ii) the two-dimensional layer–assisted lift-off, and (iii) spalling. We review the methods of exfoliation and transfer for each approach. Last, we provide an outlook into the future of oxide membranes, highlighting their applications and emerging properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Investigating late-stage particle production in pp collisions with balance functions

Balance functions have been regarded in the past as a method of investigating the late-stage hadronization found in the presence of a strongly-coupled medium. They are also used to constrain mechanisms of particle production in large and small collision systems. Charge balance functions for inclusive and identified particle pairs are reported as a function of charged particle multiplicity in proton–proton collisions simulated with the PYTHIA8 and the EPOS4 models. The charge balance functions of inclusive, pion, kaon, and proton pairs exhibit amplitudes and shapes that depend on particle species and differ significantly in the two models due to the different particle production mechanisms implemented in PYTHIA and EPOS. The shapes and amplitudes also evolve with multiplicity in both models. In addition, the evolution of the longitudinal rms width and that of balance functions integrals with multiplicity (and average transverse momentum) feature significant differences in the two models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

k -d Darts: Sampling by k -dimensional flat searches

In this work, we introduced k-d darts as a particular type of higherdimensional sampling. We described a k-d dart framework for hyperplanes of general dimension k, and then demonstrated efficiency and accuracy over three applications using k = 1, and accuracy for one application using k = 1. In particular, darts produce accurate estimates of the volume of an object regardless of the dimension, orientation, and aspect ratio of the object. Axis-aligned darts are universally preferable to unaligned ones for sampling square domains, and we expect this to extend to hyperrectangles, such as bounding boxes. Darts also produce accurate mean estimates for function integration.

97 MATHEMATICS AND COMPUTING↗

Vaultbot ROS Package

Operating software for MET-2 Vaultbot project. Pan-tilt camera control, autonomous task planning, inventory integration functions.

Anderson, RobertBlake↗

Compressed Continuous Computation v. 12/20/2016

A library for performing numerical computation with low-rank functions. The (C3) library enables performing continuous linear and multilinear algebra with multidimensional functions. Common tasks include taking "matrix" decompositions of vector- or matrix-valued functions, approximating multidimensional functions in low-rank format, adding or multiplying functions together, integrating multidimensional functions.

Gorodetsky, Alex↗

Atomically Defined Edge-Doping of Graphene Nanoribbons for Mesoscale Electronics

The outstanding transformative potential of graphene, an infinite two-dimensional sheet of carbon atoms tightly packed into a honeycomb lattice, has been recognized mostly due to its exceptionally high electric conductivity, thermal conductivity, and tensile strength. These undeniably very desirable properties, however, represent only a very small facet of the true potential of all-sp2 carbon materials and its promise to revolutionize the field of molecular electronics. Graphene's most unusual characteristics emerge when the infinite macroscopic sheet is scaled down to nanometer dimensions. The exploration, realization, and implementation of these truly exotic magnetic and electronic properties rely on the development of innovative synthetic strategies that provide atomically precise control over the self-assembly of mesoscale objects. While traditional device architectures based on inorganic semiconductors have been fabricated using a top-down approach, we pursued a diametrically opposite strategy. Our design of a new generation of high-performance electronic materials relies on a modular bottom-up strategy. This highly multidisciplinary research program has been rooted in the synthesis of functional organic materials with precisely defined properties, their controlled assembly into hierarchical structures, and the evaluation of their performance at the molecular and the macroscopic scale. A part of this research program we have developed the chemical tools required to synthesize and to fine-tune the physical properties of graphene nanoribbons (GNR) with atomic precision. We further demonstrated that the innovative techniques and the expanded knowledge can be used to rationally tailor desired physical properties and function into nanometer-scale carbon-based electronic devices; e.g. transistors as logic gates in computing, data storage media based on electrically gated spin valves, or molecular amplifiers, all functionally integrated in atomically defined GNRs. We demonstrated the design and experimental realization of a rationally engineered graphene nanoribbon superlattice that hosts a 1D array of symmetry-protected topological states. We developed a hierarchical bottom-up fabrication strategy for graphene nanoribbons that preferentially exhibit a single heterojunction interface rather than a random statistical sequence of junctions along the ribbon. We reported the bottom-up synthesis of a series of atomically precise graphene nanoribbons featuring trigonal planar heteroatom dopants (nitrogen, oxygen, and sulfur) along the edges that induce a narrowing of the intrinsic band gap by ~0.2–0.3 eV per dopant atom. We reported the bottom-up synthesis of a graphene nanoribbon heterostructure featuring a highly tunable porphyrin quantum dot embedded at the center of a solution processable graphene nanoribbon. We reported a new technique for fabricating bottom-up graphene nanoribbon heterojunctions through a late-stage chemical transformation that results in atomically sharp heterojunction structures from a single precursor. We demonstrated the intrinsic performance enhancement of a composite material comprised of gold nanoparticles (AuNPs) embedded in a bottom-up synthesized graphene nanoribbon matrix for the electrocatalytic reduction of CO 2 . We developed a scalable, solution-based approach toward the synthesis of an exotic class of polycyclic aromatic hydrocarbons that exhibit unusual electronic and magnetic properties in the ground state. We reported the bottom-up synthesis and characterization of atomically-defined graphene nanoribbons featuring a regioregular pattern of group III dopant atoms (boron) along the backbone of the ribbon.

36 MATERIALS SCIENCE↗

MXene-Based Porous Monoliths

In the past decade, a thriving family of 2D nanomaterials, transition-metal carbides/nitrides (MXenes), have garnered tremendous interest due to its intriguing physical/chemical properties, structural features, and versatile functionality. Integrating these 2D nanosheets into 3D monoliths offers an exciting and powerful platform for translating their fundamental advantages into practical applications. Introducing internal pores, such as isotropic pores and aligned channels, within the monoliths can not only address the restacking of MXenes, but also afford a series of novel and, in some cases, unique structural merits to advance the utility of the MXene-based materials. Here, a brief overview of the development of MXene-based porous monoliths, in terms of the types of microstructures, is provided, focusing on the pore design and how the porous microstructure affects the application performance.

2D nanomaterials↗

Operational integrator

System operates in the nonreturn-to-zero mode, maintaining the increased bit density capability of this mode but with much higher noise immunity than conventional schemes offer. This integrator performs a mathematical integrating function on inputs from 100 Hz through 100 MHz.

Lutz, E. B.↗