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1. An Interpretable Machine-learning Framework for Modeling High-resolution Spectroscopic Data*

   https://doi.org/10.3847/1538-4357/aca0a2  

   Gully-Santiago, Michael ; Morley, Caroline V. ( December 2022 , The Astrophysical Journal)

   Comparison of échelle spectra to synthetic models has become a computational statistics challenge, with over 10,000 individual spectral lines affecting a typical cool star échelle spectrum. Telluric artifacts, imperfect line lists, inexact continuum placement, and inflexible models frustrate the scientific promise of these information-rich data sets. Here we debut an interpretable machine-learning frameworkblaséthat addresses these and other challenges. The semiempirical approach can be viewed as “transfer learning”—first pretraining models on noise-free precomputed synthetic spectral models, then learning the corrections to line depths and widths from whole-spectrum fitting to an observed spectrum. The auto-differentiable model employs back-propagation, the fundamental algorithm empowering modern deep learning and neural networks. Here, however, the 40,000+ parameters symbolize physically interpretable line profile properties such as amplitude, width, location, and shape, plus radial velocity and rotational broadening. This hybrid data-/model-driven framework allows joint modeling of stellar and telluric lines simultaneously, a potentially transformative step forward for mitigating the deleterious telluric contamination in the near-infrared. Theblaséapproach acts as both a deconvolution tool and semiempirical model. The general-purpose scaffolding may be extensible to many scientific applications, including precision radial velocities, Doppler imaging, chemical abundances for Galactic archeology, line veiling, magnetic fields, and remote sensing. Its sparse-matrix architecture and GPU acceleration makeblaséfast. The open-source PyTorch-based codeblaseincludes tutorials, Application Programming Interface documentation, and more. We show how the tool fits into the existing Python spectroscopy ecosystem, demonstrate a range of astrophysical applications, and discuss limitations and future extensions.

    

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2. Deconstructing Photospheric Spectral Lines in Solar and Stellar Flares

   https://doi.org/10.3847/1538-4357/ad16da  

   Monson, Aaron J. ; Mathioudakis, Mihalis ; Kowalski, Adam F. ( February 2024 , The Astrophysical Journal)

   During solar flares, spectral lines formed in the photosphere have been shown to exhibit changes to their profiles despite the challenges of energy transfer to these depths. Recent work has shown that deep-forming spectral lines are subject to significant contributions from regions above the photosphere throughout the flaring period, resulting in a composite emergent intensity profile from multiple layers of the atmosphere. We employ radiative–hydrodynamic and radiative transfer calculations to simulate the response of the solar/stellar atmosphere to electron beam heating and synthesize spectral lines of Feito investigate the line-of-sight velocity fields information available from Doppler shifts of the emergent intensity profile. By utilizing the contribution function to deconstruct the line profile shape into its constituent sources, we show that variations in the line profiles are primarily caused by changes in the chromosphere. Up-flows in this region were found to create blueshifts orfalseredshifts in the line core dependent on the relative contribution of the chromosphere compared to the photosphere. In extreme solar and stellar flare scenarios featuring explosive chromospheric condensations, redshifted transient components can dominate the temporal evolution of the profile shape, requiring a tertiary component consideration to fully characterize. We conclude that deep-forming lines require a multicomponent understanding and treatment, with different regions of the spectral line being useful for probing individual regions of the atmosphere’s velocity flows.

    

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3. Ab initio nonadiabatic molecular dynamics of charge carriers in metal halide perovskites

   https://doi.org/10.1039/d1nr01990b  

   Li, Wei ; She, Yalan ; Vasenko, Andrey S. ; Prezhdo, Oleg V. ( June 2021 , Nanoscale)

   Photoinduced nonequilibrium processes in nanoscale materials play key roles in photovoltaic and photocatalytic applications. This review summarizes recent theoretical investigations of excited state dynamics in metal halide perovskites (MHPs), carried out using a state-of-the-art methodology combining nonadiabatic molecular dynamics with real-time time-dependent density functional theory. The simulations allow one to study evolution of charge carriers at the ab initio level and in the time-domain, in direct connection with time-resolved spectroscopy experiments. Eliminating the need for the common approximations, such as harmonic phonons, a choice of the reaction coordinate, weak electron–phonon coupling, a particular kinetic mechanism, and perturbative calculation of rate constants, we model full-dimensional quantum dynamics of electrons coupled to semiclassical vibrations. We study realistic aspects of material composition and structure and their influence on various nonequilibrium processes, including nonradiative trapping and relaxation of charge carriers, hot carrier cooling and luminescence, Auger-type charge–charge scattering, multiple excitons generation and recombination, charge and energy transfer between donor and acceptor materials, and charge recombination inside individual materials and across donor/acceptor interfaces. These phenomena are illustrated with representative materials and interfaces. Focus is placed on response to external perturbations, formation of point defects and their passivation, mixed stoichiometries, dopants, grain boundaries, and interfaces of MHPs with charge transport layers, and quantum confinement. In addition to bulk materials, perovskite quantum dots and 2D perovskites with different layer and spacer cation structures, edge passivation, and dielectric screening are discussed. The atomistic insights into excited state dynamics under realistic conditions provide the fundamental understanding needed for design of advanced solar energy and optoelectronic devices. 

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4. Stranger than metals

   https://doi.org/10.1126/science.abh4273  

   Phillips, Philip W. ; Hussey, Nigel E. ; Abbamonte, Peter ( July 2022 , Science)

   BACKGROUND Landau’s Fermi liquid theory provides the bedrock on which our understanding of metals has developed over the past 65 years. Its basic premise is that the electrons transporting a current can be treated as “quasiparticles”—electron-like particles whose effective mass has been modified, typically through interactions with the atomic lattice and/or other electrons. For a long time, it seemed as though Landau’s theory could account for all the many-body interactions that exist inside a metal, even in the so-called heavy fermion systems whose quasiparticle mass can be up to three orders of magnitude heavier than the electron’s mass. Fermi liquid theory also lay the foundation for the first successful microscopic theory of superconductivity. In the past few decades, a number of new metallic systems have been discovered that violate this paradigm. The violation is most evident in the way that the electrical resistivity changes with temperature or magnetic field. In normal metals in which electrons are the charge carriers, the resistivity increases with increasing temperature but saturates, both at low temperatures (because the quantized lattice vibrations are frozen out) and at high temperatures (because the electron mean free path dips below the smallest scattering pathway defined by the lattice spacing). In “strange metals,” by contrast, no saturation occurs, implying that the quasiparticle description breaks down and electrons are no longer the primary charge carriers. When the particle picture breaks down, no local entity carries the current. ADVANCES A new classification of metallicity is not a purely academic exercise, however, as strange metals tend to be the high-temperature phase of some of the best superconductors available. Understanding high-temperature superconductivity stands as a grand challenge because its resolution is fundamentally rooted in the physics of strong interactions, a regime where electrons no longer move independently. Precisely what new emergent phenomena one obtains from the interactions that drive the electron dynamics above the temperature where they superconduct is one of the most urgent problems in physics, attracting the attention of condensed matter physicists as well as string theorists. One thing is clear in this regime: The particle picture breaks down. As particles and locality are typically related, the strange metal raises the distinct possibility that its resolution must abandon the basic building blocks of quantum theory. We review the experimental and theoretical studies that have shaped our current understanding of the emergent strongly interacting physics realized in a host of strange metals, with a special focus on their poster-child: the copper oxide high-temperature superconductors. Experiments are highlighted that attempt to link the phenomenon of nonsaturating resistivity to parameter-free universal physics. A key experimental observation in such materials is that removing a single electron affects the spectrum at all energy scales, not just the low-energy sector as in a Fermi liquid. It is observations of this sort that reinforce the breakdown of the single-particle concept. On the theoretical side, the modern accounts that borrow from the conjecture that strongly interacting physics is really about gravity are discussed extensively, as they have been the most successful thus far in describing the range of physics displayed by strange metals. The foray into gravity models is not just a pipe dream because in such constructions, no particle interpretation is given to the charge density. As the breakdown of the independent-particle picture is central to the strange metal, the gravity constructions are a natural tool to make progress on this problem. Possible experimental tests of this conjecture are also outlined. OUTLOOK As more strange metals emerge and their physical properties come under the scrutiny of the vast array of experimental probes now at our disposal, their mysteries will be revealed and their commonalities and differences cataloged. In so doing, we should be able to understand the universality of strange metal physics. At the same time, the anomalous nature of their superconducting state will become apparent, offering us hope that a new paradigm of pairing of non-quasiparticles will also be formalized. The correlation between the strength of the linear-in-temperature resistivity in cuprate strange metals and their corresponding superfluid density, as revealed here, certainly hints at a fundamental link between the nature of strange metallicity and superconductivity in the cuprates. And as the gravity-inspired theories mature and overcome the challenge of projecting their powerful mathematical machinery onto the appropriate crystallographic lattice, so too will we hope to build with confidence a complete theory of strange metals as they emerge from the horizon of a black hole. Curved spacetime with a black hole in its interior and the strange metal arising on the boundary. This picture is based on the string theory gauge-gravity duality conjecture by J. Maldacena, which states that some strongly interacting quantum mechanical systems can be studied by replacing them with classical gravity in a spacetime in one higher dimension. The conjecture was made possible by thinking about some of the fundamental components of string theory, namely D-branes (the horseshoe-shaped object terminating on a flat surface in the interior of the spacetime). A key surprise of this conjecture is that aspects of condensed matter systems in which the electrons interact strongly—such as strange metals—can be studied using gravity. 

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5. Substitutional transition metal doping in MoS 2 : a first-principles study

   https://doi.org/10.1088/2632-959X/ab7cb3  

   Yoshimura, Anthony ; Koratkar, Nikhil ; Meunier, Vincent ( March 2020 , Nano Express)

   Single-layer MoS₂is a direct-gap semiconductor whose band edges character is dominated by the d-orbitals of the Mo atoms. It follows that substitutional doping of the Mo atoms has a significant impact on the material’s electronic properties, namely the size of the band gap and the position of the Fermi level. Here, density functional theory is used along with the G₀W₀method to examine the effects of substituting Mo with four different transition metal dopants: Nb, Tc, Ta, and Re. Nb and Ta possess one less valence electron than Mo does and are therefore p-type dopants, while Re and Tc are n-type dopants, having one more valence electron than Mo has. Four types of substitutional structures are considered for each dopant species: isolated atoms, lines, three-atom clusters centered on a S atom (c3s), and three-atom clusters centered on a hole (c3h). The c3h structure is found to be the most stable configuration for all dopant species. However, electronic structure calculations reveal that isolated dopants are preferable for efficient n- or p-type performance. Lastly, it is shown that photoluminescence measurements can provide valuable insight into the atomic structure of the doped material. Understanding these properties of substitutionally-doped MoS₂can allow for its successful implementation into cutting-edge solid state devices.

    

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