Direct visualization of relativistic quantum scars in graphene quantum dots.

Quantum scars refer to eigenstates with enhanced probability density along unstable classical periodic orbits. First predicted 40 years ago, scars are special eigenstates that counterintuitively defy ergodicity in quantum systems whose classical counterpart is chaotic. Despite the importance and long history of scars, their direct visualization in quantum systems remains an open field.

Rise and Fall of Anderson Localization by Lattice Vibrations: A Time-Dependent Machine Learning Approach.

The intricate relationship between electrons and the crystal lattice is a linchpin in condensed matter, traditionally described by the Fröhlich model encompassing the lowest-order lattice-electron coupling. Recently developed quantum acoustics, emphasizing the wave nature of lattice vibrations, has enabled the exploration of previously uncharted territories of electron-lattice interaction not accessible with conventional tools such as perturbation theory. In this context, our agenda here is two-fold.

Quantum acoustics unravels Planckian resistivity.

Strange metals exhibit universal linear-in-temperature resistivity described by a Planckian scattering rate, the origin of which remains elusive. By employing an approach inspired by quantum optics, we arrive at the coherent state representation of lattice vibrations: quantum acoustics. Utilizing this nonperturbative framework, we demonstrate that lattice vibrations could serve as active drivers in the Planckian resistivity phenomenon, challenging prevailing theories.

Chaos-Assisted Dynamical Tunneling in Flat Band Superwires.

Recent theoretical investigations have revealed unconventional transport mechanisms within high Brillouin zones of two-dimensional superlattices. Electrons can navigate along channels we call superwires, gently guided without brute force confinement. Such dynamical confinement is caused by weak superlattice deflections, markedly different from the static or energetic confinement observed in traditional wave guides or one-dimensional electron wires.

Heavy-atom tunnelling in singlet oxygen deactivation predicted by instanton theory with branch-point singularities.

The reactive singlet state of oxygen (O) can decay to the triplet ground state nonradiatively in the presence of a solvent. There is a controversy about whether tunnelling is involved in this nonadiabatic spin-crossover process. Semiclassical instanton theory provides a reliable and practical computational method for elucidating the reaction mechanism and can account for nuclear quantum effects such as zero-point energy and multidimensional tunnelling.

Quantum-Acoustical Drude Peak Shift.

Quantum acoustics-a recently developed framework parallel to quantum optics-establishes a nonperturbative and coherent treatment of the electron-phonon interaction in real space. The quantum-acoustical representation reveals a displaced Drude peak hiding in plain sight within the venerable Fröhlich model: the optical conductivity exhibits a finite frequency maximum in the far-infrared range and the dc conductivity is suppressed. Our results elucidate the origin of the high-temperature absorption peaks in strange or bad metals, revealing that dynamical lattice disorder steers the system towards a non-Drude behavior.

Competing quantum effects in heavy-atom tunnelling through conical intersections.

Thermally activated chemical reactions are typically understood in terms of overcoming potential-energy barriers. However, standard rate theories break down in the presence of a conical intersection (CI) because these processes are inherently nonadiabatic, invalidating the Born-Oppenheimer approximation. Moreover, CIs give rise to intricate nuclear quantum effects such as tunnelling and the geometric phase, which are neglected by standard trajectory-based simulations and remain largely unexplored in complex molecular systems.

Methane against Methanol: The Tortoise and the Hare of the Oxidation Race.

The selective partial oxidation of methane to methanol has been a major chemistry challenge over the past several decades. The reason for this is that the weaker C-H bond of the desired product (methanol) is readily activated by the same catalyst used to activate the stronger C-H bond of methane. Quantum chemical calculations reveal how hydrogen-bonding interactions with the catalyst as well as other electronic and geometric effects slow the unwanted methanol oxidation reaction.

Density of Avoided Crossings and Diabatic Representation.

Electronic structure theory describes the properties of solids using Bloch states that correspond to highly symmetrical nuclear configurations. However, nuclear thermal motion destroys translation symmetry. Here, we describe two approaches relevant to the time evolution of electronic states in the presence of thermal fluctuations.

Better Late Than Never.

Symptomatic bradycardia may be iatrogenic or from a conduction system abnormality. Here we show an interesting case of iatrogenic symptomatic bradycardia that may be confused with a conduction system abnormality. ().

Heavy-Atom Quantum Tunnelling in Spin Crossovers of Nitrenes.

We simulate two recent matrix-isolation experiments at cryogenic temperatures, in which a nitrene undergoes spin crossover from its triplet state to a singlet state via quantum tunnelling. We detail the failure of the commonly applied weak-coupling method (based on a linear approximation of the potentials) in describing these deep-tunnelling reactions. The more rigorous approach of semiclassical golden-rule instanton theory in conjunction with double-hybrid density-functional theory and multireference perturbation theory does, however, provide rate constants and kinetic isotope effects in good agreement with experiment.

Bragg Scattering from a Random Potential.

A potential for propagation of a wave in two dimensions is constructed from a random superposition of plane waves around all propagation angles. Surprisingly, despite the lack of periodic structure, sharp Bragg diffraction of the wave is observed, analogous to a powder diffraction pattern. The scattering is partially resonant, so Fermi's golden rule does not apply.

Instanton theory for Fermi's golden rule and beyond.

Instanton theory provides a semiclassical approximation for computing quantum tunnelling effects in complex molecular systems. It is typically applied to proton-transfer reactions for which the Born-Oppenheimer approximation is valid. However, many processes in physics, chemistry and biology, such as electron transfers, are non-adiabatic and are correctly described instead using Fermi's golden rule.

Spin Crossover of Thiophosgene via Multidimensional Heavy-Atom Quantum Tunneling.

The spin-crossover reaction of thiophosgene has drawn broad attention from both experimenters and theoreticians as a prime example of radiationless intramolecular decay via intersystem crossing. Despite multiple attempts over 20 years, theoretical predictions have typically been orders of magnitude in error relative to the experimentally measured triplet lifetime. We address the T → S transition by the first application of semiclassical golden-rule instanton theory in conjunction with on-the-fly electronic-structure calculations based on multireference perturbation theory.

The momentum of models.

There are opportunities for the application of chemical physics style thinking to models central to solid state physics. Solid state physics has largely been left to its own devices by the chemical physics theory community, which is a shame. I will show here that cross fertilization of ideas is real and beneficial to science.

Propagation of waves in high Brillouin zones: Chaotic branched flow and stable superwires.

We report unexpected classical and quantum dynamics of a wave propagating in a periodic potential in high Brillouin zones. Branched flow appears at wavelengths shorter than the typical length scale of the ordered periodic structure and for energies above the potential barrier. The strongest branches remain stable indefinitely and may create linear dynamical channels, wherein waves are not confined directly by potential walls as electrons in ordinary wires but rather, indirectly and more subtly by dynamical stability.

Thermoreflectance Imaging of (Ultra)wide Band-Gap Devices with MoS Enhancement Coatings.

Measuring the maximum operating temperature within the channel of ultrawide band-gap transistors is critically important since the temperature dependence of the device reliability sets operational limits such as maximum operational power. Thermoreflectance imaging (TTI) is an optimal choice to measure the junction temperature due to its submicrometer spatial resolution and submicrosecond temporal resolution. Since TTI is an imaging technique, data acquisition is orders of magnitude faster than point measurement techniques such as Raman thermometry.

Semiclassical instanton formulation of Marcus-Levich-Jortner theory.

Marcus-Levich-Jortner (MLJ) theory is one of the most commonly used methods for including nuclear quantum effects in the calculation of electron-transfer rates and for interpreting experimental data. It divides the molecular problem into a subsystem treated quantum-mechanically by Fermi's golden rule and a solvent bath treated by classical Marcus theory. As an extension of this idea, we here present a "reduced" semiclassical instanton theory, which is a multiscale method for simulating quantum tunneling of the subsystem in molecular detail in the presence of a harmonic bath.

Comparative Effectiveness of Rivaroxaban, Apixaban, and Warfarin in Atrial Fibrillation Patients With Polypharmacy.

Background And Purpose: Comparative effectiveness and safety of oral anticoagulants in patients with atrial fibrillation and high polypharmacy are unknown.

Methods: We used Medicare administrative data to evaluate patients with new atrial fibrillation diagnosis from 2015 to 2017, who initiated an oral anticoagulant within 90 days of diagnosis. Patients taking ≤3, 4 to 8, or ≥9 other prescription medications were categorized as having low, moderate, or high polypharmacy, respectively.

Transferrable AlGaN/GaN High-Electron Mobility Transistors to Arbitrary Substrates via a Two-Dimensional Boron Nitride Release Layer.

Mechanical transfer of high-performing thin-film devices onto arbitrary substrates represents an exciting opportunity to improve device performance, explore nontraditional manufacturing approaches, and paves the way for soft, conformal, and flexible electronics. Using a two-dimensional boron nitride release layer, we demonstrate the transfer of AlGaN/GaN high-electron mobility transistors (HEMTs) to arbitrary substrates through both direct van der Waals bonding and with a polymer adhesive interlayer. No device degradation was observed because of the transfer process, and a significant reduction in device temperature (327-132 °C at 600 mW) was observed when directly bonded to a silicon carbide (SiC) wafer relative to the starting wafer.

Instanton formulation of Fermi's golden rule in the Marcus inverted regime.

Fermi's golden rule defines the transition rate between weakly coupled states and can thus be used to describe a multitude of molecular processes including electron-transfer reactions and light-matter interaction. However, it can only be calculated if the wave functions of all internal states are known, which is typically not the case in molecular systems. Marcus theory provides a closed-form expression for the rate constant, which is a classical limit of the golden rule, and indicates the existence of a normal regime and an inverted regime.

Lazy electrons in graphene.

Within a tight-binding approximation, we numerically determine the time evolution of graphene electronic states in the presence of classically vibrating nuclei. There is no reliance on the Born-Oppenheimer approximation within the p-orbital tight-binding basis, although our approximation is "atomically adiabatic": the basis p-orbitals are taken to follow nuclear positions. Our calculations show that the strict adiabatic Born-Oppenheimer approximation fails badly.

Schrödinger Correspondence Applied to Crystals.

In 1926, E. Schrödinger showed that the mean position and mean momentum of the displaced ground state in a harmonic oscillator obey the equations of motion of the classical oscillator. This Schrödinger Correspondence Principle, extended to an N-dimensional harmonic oscillator, is an intuitive and powerful way to approach many aspects of harmonic solids by converting the quantum-mechanical problems to the classical ones.

Thermal characterization of gallium oxide Schottky barrier diodes.

The higher critical electric field of β-gallium oxide (GaO) gives promise to the development of next generation power electronic devices with improved size, weight, power, and efficiency over current state-of-the-art wide bandgap devices based on 4H-silicon carbide (SiC) and gallium nitride (GaN). However, it is expected that GaO devices will encounter serious thermal issues due to the poor thermal conductivity of the material. In this work, self-heating in GaO Schottky barrier diodes under different regimes of the diode operation was investigated using diverse optical thermography techniques including thermoreflectance thermal imaging, micro-Raman thermography, and infrared thermal microscopy.

In situ transmission electron microscopy of transistor operation and failure.

Microscopy is typically used as a post-mortem analytical tool in performance and reliability studies on nanoscale materials and devices. In this study, we demonstrate real time microscopy of the operation and failure of AlGaN/GaN high electron mobility transistors inside the transmission electron microscope. Loading until failure was performed on the electron transparent transistors to visualize the failure mechanisms caused by self-heating.