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String-Breaking Dynamics in Quantum Adiabatic and Diabatic Processes
Confinement prohibits isolation of color charges, e.g., quarks, in nature via a process called string breaking : the separation of two charges results in an increase in the energy of a color flux, visualized as a string, connecting those charges. Eventually, creating additional charges is energetically favored, hence breaking the string. Such a phenomenon can be probed in simpler models, including quantum spin chains, enabling enhanced understanding of string-breaking dynamics. A challenging task is to understand how string breaking occurs as time elapses, in an out-of-equilibrium setting. This work establishes the phenomenology of dynamical string breaking induced by a gradual increase of string tension over time. It, thus, goes beyond instantaneous quench processes and enables tracking the real-time evolution of strings in a more controlled setting. We focus on domain-wall confinement in a family of quantum Ising chains. Our results indicate that, for sufficiently short strings and slow evolution, string breaking can be described by the transition dynamics of a two-state quantum system akin to a Landau-Zener process. For longer strings, a more intricate spatiotemporal pattern emerges: the string breaks by forming a superposition of bubbles (domains of flipped spins of varying sizes), which involve highly excited states. We finally demonstrate that string breaking driven only by quantum fluctuations can be realized in the presence of sufficiently long-ranged interactions. This work holds immediate relevance for studying string breaking in quantum-simulation experiments.
Variational Schedules Exploiting coherence for diabatic quantum annealing
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Enabling complete multichannel nonadiabatic dynamics: A global representation of the two-channel coupled, 1,2 1 A and 1 3 A states of NH 3 using neural networks
Global coupled three-state two-channel potential energy and property/interaction (dipole and spin–orbit coupling) surfaces for the dissociation of NH 3 (Ã) into NH + H 2 and NH 2 + H are reported. The permutational invariant polynomial-neural network approach is used to simultaneously fit and diabatize the electronic Hamiltonian by fitting the energies, energy gradients, and derivative couplings of the two coupled lowest-lying singlet states as well as fitting the energy and energy gradients of the lowest-lying triplet state. The key issue in fitting property matrix elements in the diabatic basis is that the diabatic surfaces must be smooth, that is, the diabatization must remove spikes in the original adiabatic property surfaces attributable to the switch of electronic wavefunctions at the conical intersection seam. Here, we employ the fit potential energy matrix to transform properties in the adiabatic representation to a quasi-diabatic representation and remove the discontinuity near the conical intersection seam. The property matrix elements can then be fit with smooth neural network functions. The coupled potential energy surfaces along with the dipole and spin–orbit coupling surfaces will enable more accurate and complete treatment of optical transitions, as well as nonadiabatic internal conversion and intersystem crossing.
Shuttling Majorana zero modes in disordered and noisy topological superconductors
The braiding of Majorana zero modes (MZMs) forms the fundamental building block for topological quantum computation. Braiding protocols which involve the physical exchange of MZMs are typically envisioned on a network of topological superconducting wires. An important component of these protocols is the transport of MZMs, which can be performed by using electric gates to locally tune sections of the wire between topologically trivial and nontrivial phases. In this work, we numerically simulate this transport by tuning a single section of a superconducting wire which contains either disorder (uncorrelated and correlated) or noise. We focus on the impact of these additional effects on the diabatic error, which describes unwanted transitions between the ground state and excited states. We show that the behavior of the average diabatic error is predominantly controlled by the statistics of the minimum bulk energy gap which is suppressed in the presence of disorder. The increase in diabatic error can be several orders of magnitude and is most deleterious when the disorder correlation length is a finite fraction of the transport distance and negligible when these lengths are far apart. In the presence of noise, the diabatic error is significantly enhanced due to optical transitions which depend on the minimum bulk energy gap as well as the frequency modes present in the noise. The results presented here serve to further characterize the diabatic error in disordered and noisy settings, which are important considerations in practical implementations of physical braiding schemes.
Convectively coupled Rossby–Gravity waves in a field campaign: How they are captured in reanalysis products
Abstract Convectively coupled equatorial waves are a significant source of atmospheric variability in the tropics. Current numerical models continue to struggle in simulating the coupled diabatic heating fields that are responsible for the development and maintenance of these waves. This study investigates how the diabatic fields associated with Mixed Rossby–Gravity waves (MRGs) are represented in four reanalysis products by using a unique observational dataset from the TRMM‐KWAJEX (Tropical Rainfall Measuring Mission‐Kwajalein Experiment) field campaign. These reanalyses include ERA5, Japanese 55‐year Reanalysis (JRA‐55), Climate Forecast System Reanalysis (CFSR), and Modern‐Era Retrospective Analysis for Research and Applications (MERRA). We found that all four reanalyses captured the MRG structures in winds and temperature, and to a lesser degree in the humidity field except in the boundary layer. However, only the ERA5 and MERRA reanalyses captured the gradual rise and succession of the diabatic heating from boundary layer turbulence, shallow convection, cumulus congestus, and deep convection within the waves. ERA5 is the only product that also captured the gradual rise of the subgrid‐scale vertical transport of moist static energy. All reanalysis products underestimated the diabatic heating from cumulus congestus. Results provide observational basis on what aspects of MRG can be trusted and what cannot in the reanalysis products.
Mesoscale Convective Systems Dominate the Energetics of the South Asian Summer Monsoon Onset
The onset of the South Asian summer monsoon (SASM) is featured as an abrupt increase of precipitation and atmospheric column-integrated moist static energy (MSE). Using convection permitting simulations, a novel cloud tracking technique, and an MSE budget, the relative roles of mesoscale convective systems (MCSs) and non-MCS isolated deep convection in the SASM onset are studied. The analysis shows MCSs play a crucial role in the sudden increases of rainfall, diabatic MSE sources, and the subsequent enhanced export of column-integrated MSE during the onset. A “diabatic sources-energy export” plane analysis delineates the different roles of MCSs and non-MCS deep convection in the SASM onset. Although deep convection always leads to a net energy export, mesoscale organization of deep convection dominates the convection associated positive feedbacks that accelerate the energy cycle of the SASM onset. Sensitivity experiment shows that the results are insensitive to the model resolutions.
Internal conversion and intersystem crossing dynamics based on coupled potential energy surfaces with full geometry-dependent spin–orbit and derivative couplings. Nonadiabatic photodissociation dynamics of NH 3 (A) leading to the NH(X 3 Σ – , a 1 Δ) + H 2 channel
Here we simulate the photodissociation of NH 3 originating from its first excited singlet state S 1 into the NH 2 + H (radical) and NH + H 2 (molecular) channels. The states considered are the ground singlet state S 0 , the first excited singlet state S 1 and the lowest-lying triplet state T 1 , which permit for the first time a uniform treatment of the internal conversion and intersystem crossing. The simulations are based on a diabatic potential energy matrix (DPEM) of S 0 , S 1 coupled by a conical intersection seam, as well as a potential energy surface (PES) for T 1 coupled by spin-orbit coupling (SOC) to the two singlet states. The DPEM and PES are fitted to ab initio electronic structure data (ESD) including energies, energy gradients, and derivative couplings. The DPEM also defines an adiabatic to diabatic state (AtD) transformation, which is used to transform the singular adiabatic SOC into a smooth function of the nuclear coordinates in the diabatic representation, allowing the diabatic SOC to be fit to an analytical functional form. ESD and SOC data obtained from these surfaces can serve as input for either quantum or semi-classical characterization of the nonadiabatic dynamics. Using the SHARC suite of programs, nonadiabatic simulations based on over 40 000 semi-classical trajectories assess the convergence of our results. The production of NH + H 2 is not direct, but is only achieved through a quasi-statistical dissociation mechanism after internal conversion to the ground electronic state. This leads to a much lower yield comparing with the main NH 2 + H channel. The NH(X 3 Σ_) radical produced through the intersystem crossing from S 0 to T 1 is rare (~0.2%) compared to NH(a 1 Δ) due to the process being spin forbidden.
Mechanisms behind the Springtime North Pacific ENSO Teleconnection Bias in Climate Models
Previous studies have shown that models overestimate the strength of ENSO teleconnections to the North Pacific during springtime, but the underlying reasons for this bias remain unknown. Here, in this work, the relative contributions from basic-state and thermodynamic/dynamic forcing factors are disentangled through idealized experiments with the Community Earth System Model and a range of stationary wave modeling experiments. It is revealed that in CESM1 the diabatic heating biases over the tropical Indian Ocean and tropical central-western Pacific jointly favor a cyclonic (anticyclonic) circulation bias to occur in the North Pacific during the springtime of El Niño (La Niña) events. On one hand, the difference in the modeled and observed climatological basic state does not lead to the bias formation directly, as the diabatic heating biases are the primary cause. On the other hand, the springtime basic state is conducive to a more vigorous stationary wave response to the biased diabatic heating than the wintertime state, and this explains why the teleconnection bias occurs during springtime but not in winter. An iterative bias-correction approach is then implemented in the atmospheric model component of CESM1 to verify the linkage between the tropical diabatic heating bias and the teleconnection bias. Moreover, this explanation is shown to be relevant in other models of phase 5 of the Coupled Model Intercomparison Project (CMIP5) as a strong relationship is found between biases in ENSO-related tropical central-western Pacific/Indian Ocean precipitation and North Pacific circulation across models in spring.
Mechanistic Insights into Photocatalyzed H 2 Dissociation on Au Clusters
Localized surface plasmon resonances (LSPRs) have attracted much recent attention for their potential in promoting chemical reactions with light. However, the mechanism of LSPR-induced chemical reactions is still not clear, even for H 2 dissociation on metal nanoparticles. Here, we investigate the mechanism for photoinduced H 2 dissociation using a simple H 2 @Au 6 model. Our time-dependent density functional theory calculations indicate that the initial excitation is largely restricted to the metal cluster, involving intraband excitation that produces hot electrons (HEs). However, diabatization via overlapping orbitals reveals two types of nested electronic states, one involving excitations of the metallic electrons, namely, the HE states, and the other concerned with charge transfer (CT) to the adsorbate antibonding σ* orbital. Dissociation of H 2 thus takes place by transitions from the former to the latter. Quantum dynamics simulations on the diabatic CT states suggest rapid dissociation of H 2 , while no such dissociation occurs on diabatic HE states. Our research provides a clear physical picture of photoinduced H 2 dissociation on Au clusters, which has important implications in plasmonic facilitated photocatalysis.