Packet Approach Research Articles

Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations Using the Mapping Approach to Surface Hopping.

Nonadiabatic dynamics methods are an essential tool for investigating photochemical processes. In the context of employing first-principles electronic structure techniques, such simulations can be carried out in a practical manner using semiclassical trajectory-based methods or wave packet approaches. While all approaches applicable to first-principles simulations are necessarily approximate, it is commonly thought that wave packet approaches offer inherent advantages over their semiclassical counterparts in terms of accuracy and that this trait simply comes at a higher computational cost. Here we demonstrate that the mapping approach to surface hopping (MASH), a recently introduced trajectory-based nonadiabatic dynamics method, can be efficiently applied in tandem with ab initio electronic structure. Our results even suggest that MASH may provide more accurate results than on-the-fly wave packet techniques, all at a much lower computational cost.

Well-posedness for the surface quasi-geostrophic front equation

We consider the well-posedness of the surface quasi-geostrophic (SQG) front equation. Hunter–Shu–Zhang (2021 Pure Appl. Anal. 3 403–72) established well-posedness under a small data condition as well as a convergence condition on an expansion of the equation’s nonlinearity. In the present article, we establish unconditional large data local well-posedness of the SQG front equation, while also improving the low regularity threshold for the initial data. In addition, we establish global well-posedness theory in the rough data regime by using the testing by wave packet approach of Ifrim–Tataru.

Uncertainty relations for quantum coherence using wave packet approach in neutrino oscillations

Uncertainty relations for quantum coherence using wave packet approach in neutrino oscillations

Unveiling Quantum Interference in the D+ + H2 Nonadiabatic Reaction Dynamics at Low Collision Energies.

Fully converged nonadiabatic dynamics calculations of the D+ + H2 → H+ + HD reaction are performed at low temperatures using the time-dependent wave packet approach based on a set of precise 3 × 3 diabatic potential energy surfaces (PESs) ( Phys. Chem. Chem. Phys., 2021, 23, 7735-7747, DOI: 10.1039/D0CP04100A). The D+ + H2 reaction is mediated by a dense manifold of resonances associated with the deep potential well on the ground-state PES. The calculated results show that the nonadiabatic coupling can affect the resonance positions, deviating from the expectation based solely on adiabatic considerations. Furthermore, significant forward-backward asymmetry in total differential cross sections (DCSs) is revealed, which is markedly influenced by nonadiabatic effects. The nonadiabatic effects not only affect the contribution of partial waves in the reaction but also make the interference patterns in the DCSs change significantly.

H-Deep-Net: A deep hybrid network with stationary wavelet packet transforms for Retinal detachment classification through fundus images.

Nowadays, automated disease diagnosis has become a vital role in the medical field due to the significant population expansion. An automated disease diagnostic approach assists clinicians in the diagnosis of disease by giving exact, consistent, and prompt results, along with minimizing the mortality rate. Retinal detachment has recently emerged as one of the most severe and acute ocular illnesses, spreading worldwide. Therefore, an automated and quickest diagnostic model should be implemented to diagnose retinal detachment at an early stage. This paper introduces a new hybrid approach of best basis stationary wavelet packet transform and modified VGG19-Bidirectional long short-term memory to detect retinal detachment using retinal fundus images automatically. In this paper, the best basis stationary wavelet packet transform is utilized for image analysis, modified VGG19-Bidirectional long short-term memory is employed as the deep feature extractors, and then obtained features are classified through the Adaptive boosting technique. The experimental outcomes demonstrate that our proposed method obtained 99.67% sensitivity, 95.95% specificity, 98.21% accuracy, 97.43% precision, 98.54% F1-score, and 0.9985 AUC. The model obtained the intended results on the presently accessible database, which may be enhanced further when additional RD images become accessible. The proposed approach aids ophthalmologists in identifying and easily treating RD patients.

Transport of Spin Magnetic Multipole Moments Carried by Bloch Quasiparticles.

Magnetic ordering beyond the standard dipolar order has attracted significant attention in recent years, but it remains an open question how to effectively manipulate such nontrivial order parameters using external perturbations such as electric currents or fields. In particular, it is desirable to have a conceptual tool similar to nonequilibrium spin currents in spintronics to describe the creation and transport of multipole moments. In this context, we present a theory for Cartesian spin magnetic multipole moments of Bloch quasiparticles and their transport based on a general gauge-invariant formula obtained using the wave packet approach. As a concrete example, we point out that the low-energy Hamiltonian of phosphorene subject to a perpendicular electric field has a valley structure that hosts magnetic octupole moments. The magnetic octupole moments can be exhibited by an in-plane electric current and lead to accumulation of staggered spin densities at the corners of a rectangular sample. Our Letter paves the way for systematically seeking and utilizing quasiparticles with higher-order magnetic multipole moments in crystal materials towards the emergence of multipoletronics.

No-signaling-in-time as a condition for macrorealism: the case of neutrino oscillations

We consider two necessary and sufficient conditions for macrorealism recently appeared in the literature, known as no-signaling-in-time and arrow-of-time conditions, respectively, and study them in the context of neutrino flavor transitions, within both the plane wave description and the wave packet approach. We then compare the outcome of the above investigation with the implication of various formulations of Leggett–Garg inequalities. In particular, we show that the fulfillment of the addressed conditions for macrorealism in neutrino oscillations implies the fulfillment of the Leggett–Garg inequalities, whereas the converse is not true. Finally, in the framework of wave packet approach, we also prove that, for distances longer than the coherence length, the no-signaling-in-time condition is always violated whilst the Leggett–Garg inequalities are not.

Quantum coherence and entanglement in neutral-current neutrino oscillation in matter

Although neutrino–antineutrino states originating from neutral-current interactions are blind concerning the flavor state, an oscillation pattern is predicted provided that both neutrino and antineutrino are detected. This issue arises from both the coherence and entanglement of the neutrino–antineutrino states. Based on quantum resource theory, we use the l_1-norm and concurrence to quantify quantum coherence and entanglement, respectively. Considering the localization properties by the wave packet approach and a matter potential which appears when neutrino and antineutrino propagate in a material medium, we obtain the l_1-norm and concurrence. We see that the neutrino and antineutrino remain entangled for larger baseline lengths when they propagate in a material medium. In the case of the coherence property, the l_1-norm decreases in comparison to the corresponding one in vacuum. However, its damping occurs for larger distances.

A wave packet approach to resonant scattering

Resonant transmission occurs when constructive interference results in the complete passage of an incoming wave through an array of barriers. In this paper, we explore such a scenario with one-dimensional models. We adopt wave packets with finite width to illustrate the deterioration of resonance with decreasing wave packet width and suggest an approximate wave function for the transmitted and reflected components, derived from aspects of both the wave packet and plane wave approaches. A comparison with exact numerical calculations shows excellent agreement and provides insight into the scattering process.

Geometric origin of intrinsic spin hall effect in an inhomogeneous electric field

In recent years, the spin Hall effect has received great attention because of its potential application in spintronics and quantum information processing and storage. However, this effect is usually studied under the external homogeneous electric field. Understanding how the inhomogeneous electric field affects the spin Hall effect is still lacking. Here, we investigate a two-dimensional two-band time-reversal symmetric system and give an expression for the intrinsic spin Hall conductivity in the presence of the inhomogeneous electric field, which is shown to be expressed through the geometric quantities: quantum metric and interband Berry connection. We show that for Rashba and Dresselhaus systems, the inhomogeneous intrinsic spin Hall conductivity can be tuned with the Fermi energy. On the other hand, when people get physical intuition on transport phenomena from the wave packet, one issue appears. It is shown that the conductivity obtained from the conventional wave packet approach cannot be fully consistent with the one predicted by the Kubo-Greenwood formula. Here, we attempt to solve this problem.

A fast atomistic approach to finite-temperature surface elasticity of crystalline solids

Surface energies and surface elasticity largely affect the mechanical response of nanostructures as well as the physical phenomena associated with surfaces such as evaporation and adsorption. Studying surface energies at finite temperatures is therefore of immense interest for nanoscale applications. However, calculating surface energies and derived quantities from atomistic ensembles is usually limited to zero temperature or involves cumbersome thermodynamic integration techniques at finite temperature. Here, we illustrate a computational technique to identify the energy and elastic properties of surfaces of solids at non-zero temperature based on a Gaussian phase packets (GPP) approach (which in the isothermal limit coincides with a maximum-entropy formulation). Using this technique, we investigate the effect of temperature on the surface properties of different crystal faces for six pure metals – copper, nickel, aluminium, iron, tungsten and vanadium – thus covering both FCC and BCC lattice structures. While the obtained surface energies and stresses usually show a decreasing trend with increasing temperature, the elastic constants do not show such a consistent trend across the different materials and are quite sensitive to temperature changes. Validation is performed by comparing the obtained surface energy densities of selected BCC and FCC materials to those calculated via molecular dynamics.

Wave Packet Approach to Adiabatic and Nonadiabatic Dynamics of Cold Inelastic Scatterings.

Due to the extremely large de Broglie wavelength of cold molecules, cold inelastic scattering is always characterized by the time-independent close-coupling (TICC) method. However, the TICC method is difficult to apply to collisions of large molecular systems. Here, we present a new strategy for characterizing cold inelastic scattering using wave packet (WP) method. In order to deal with the long de Broglie wavelength of cold molecules, the total wave function is divided into interaction, asymptotic and long-range regions (IALR). The three regions use different numbers of ro-vibrational basis functions, especially the long-range region, which uses only one function corresponding to the initial ro-vibrational state. Thus, a very large grid range can be used to characterize long de Broglie wavelengths in scattering coordinates. Due to its better numerical scaling law, the IALR-WP method has great potential in studying the inelastic scatterings of larger collision systems at cold and ultracold regimes.

Mode-specific quantum dynamics study of OH + H2S → H2O + SH reaction

The hydrogen abstraction reaction from H2S by OH is of key importance in understanding of the causes of acid rain, air pollution, and climate change. In this work, the reaction OH+H2S → H2O+SH is investigated on a recently developed ab initio-based globally accurate potential energy surface by the time-dependent wave packet approach under a reduced-dimensional model. This reaction behaves like a barrier-less reaction at low collision energies and like an activated reaction with a well-defined barrier at high collision energies. Exciting either the symmetric or antisymmetric stretching mode of the molecule H2S enhances the reactivity more than exciting the bending mode, which is rationalized by the coupling strength of each normal mode with the reaction coordinate. In addition, the modespecific rate constant shows a remarkable non-Arrhenius temperature dependence.

An accurate many-body expansion potential energy surface for AlH2 (22A') and quantum dynamics in Al(3P) + H2 (v0 = 0-3, j0 = 0, 2, 4, 6) collisions.

An accurate potential energy surface is constructed for the excited state of AlH2 by fitting extensive ab initio points calculated at the multi-reference configuration interaction level based on aug-cc-pV(Q+d)Z and aug-cc-pV(5+d)Z basis sets. All the calculated energies are corrected via the many-body expansion method and extrapolated to the complete basis set limit. The various topographic features of the new potential energy surface are investigated to demonstrate the correct behavior of Al(3P) + H2(X1Σg+) and AlH(a3Π) + H(2S) dissociation limits. By employing the time-dependent wave packet approach, the integral scattering cross-sections obtained from the Coriolis coupling calculation and the centrifugal sudden approximation, respectively, are compared in detail and show that the former has a higher effect on the reaction. Moreover, the thermal rate constants for Al(3P) + H2 (v0 = 0-3, j0 = 0, 2, 4, 6) in the temperature range of 0-5000 K are calculated, thereby providing insights into the influence of ro-vibrational quantum numbers on the thermal rate constants.

Six-dimensional state-to-state quantum dynamics of H2/D2 scattering from Cu(100): Validity of site-averaging model

Six-dimensional quantum dynamics calculations for the state-to-state scattering of H2/D2 on the rigid Cu(100) surface have been carried out using a time-dependent wave packet approach, based on an accurate neural network potential energy surface fit for thousands of density functional theory data computed with the optPBE-vdW density functional. The present results are compared with previous theoretical and experimental ones regarding to the rovibrationally (in)elastic scattering of H2 and D2 from Cu(100). In particular, we test the validity of the site-averaging approximation in this system by which the six-dimensional (in)elastic scattering probabilities are compared with the weighted average of four-dimensional results over fifteen fixed sites. Specifically, the site-averaging model reproduces vibrationally elastic scattering probabilities quite well, though less well for vibrationally inelastic results at high energies. These results support the use of the site-averaging model to reduce computational costs in future investigations on the state-to-state scattering dynamics of heavy diatomic or polyatomic molecules from metal surfaces, where full-dimensional calculations are too expensive.

Quantum Wave Packet Treatment of Cold Nonadiabatic Reactive Scattering at the State-To-State Level.

Cold and ultracold collisions are dominated by quantum effects, such as resonances, tunneling, and nonadiabatic transitions between different electronic states. Due to the extremely long de Broglie wavelength in such processes, quantum reactive scattering is most conveniently characterized using the time-independent close-coupling (TICC) methods. However, the TICC approach is difficult for systems with a large number of channels because of its steep numerical scaling laws. Here, a recently proposed quantum wave packet (WP) approach for solving adiabatic reactive scattering problems at low collision energies is extended to include nonadiabatic transitions. To impose the outgoing boundary conditions, the total scattering wavefunction is split into three parts, the interaction, the asymptotic, and the long-range regions. Each region is associated with a different set of basis functions, which could be optimized separately. In this way, an extremely long grid can be used to accommodate the characteristic long de Broglie wavelengths in the scattering coordinate. The better numerical scaling laws of the WP approach have the potential for handling larger nonadiabatic reactive systems at low temperatures in the future.

Inertial effects on neutrino oscillations and decoherence: A wave packet approach

We study the impact of inertial effects on neutrino oscillations and decoherence. Toward this end, we describe the propagation of neutrino wave packets by employing the density matrix formalism. We show that the acceleration and angular velocity of the observer's reference frame significantly influence neutrino coherence, the effects being in principle testable in strong regime.

Scattering problems via real-time wave packet scattering

In this paper, we use a straightforward numerical method to solve scattering models in one-dimensional lattices based on a tight-binding band structure. We do this by using the wave packet approach to scattering, which presents a more intuitive physical picture than the traditional plane wave approach. Moreover, a general matrix diagonalization method that is easily accessible to undergraduate students taking a first course in quantum mechanics is used. Beginning with a brief review of wave packet transport in the continuum limit, comparisons are made with its counterpart in a lattice. The numerical results obtained through the diagonalization method are then benchmarked against analytic results. The case of a resonant dimer is investigated in the lattice, and several resonant values of the mean wave packet momentum are identified. The transmission coefficients obtained for a plane wave incident on a step potential and rectangular barrier are compared by investigating an equivalent scenario in a lattice. Finally, we present several short simulations of the scattering process, which emphasize how a simple methodology can be used to visualize some remarkable phenomena.

Wave packet approach to quantum correlations in neutrino oscillations

Quantum correlations provide a fertile testing ground for investigating fundamental aspects of quantum physics in various systems, especially in the case of relativistic (elementary) particle systems as neutrinos. In a recent paper, Ming et al. (Eur Phys J C 80:275, 2020), in connection with results of Daya-Bay and MINOS experiments, have studied the quantumness in neutrino oscillations in the framework of plane-wave approximation. We extend their treatment by adopting the wave packet approach that accounts for effects due to localization and decoherence. This leads to a better agreement with experimental results, in particular for the case of MINOS experiment.

Expanded view of electron-hole recollisions in solid-state high-order harmonic generation: Full-Brillouin-zone tunneling and imperfect recollisions

We theoretically investigate electron-hole recollisions in high-harmonic generation (HHG) in band-gap solids irradiated by linearly and elliptically polarized drivers. We find that in many cases the emitted harmonics do not originate in electron-hole pairs created at the minimum band gap, where the tunneling probability is maximized, but rather in pairs created across an extended region of the Brillouin zone (BZ). In these situations, the analogy to gas-phase HHG in terms of the short- and long-trajectory categorizations is inadequate. Our analysis methodology comprises three complementary levels of theory: the numerical solutions to the semiconductor Bloch equations, an extended semiclassical recollision model, and a quantum wave packet approach. We apply this methodology to two general material types with representative band structures: a bulk system and a hexagonal monolayer system. In the bulk, the interband harmonics generated using elliptically-polarized drivers are found to originate not from tunneling at the minimum band gap $\Gamma$, but from regions away from it. In the monolayer system driven by linearly-polarized pulses, tunneling regions near different symmetry points in the BZ lead to distinct harmonic energies and emission profiles. We show that the imperfect recollisions, where an electron-hole pair recollide while being spatially separated, are important in both bulk and monolayer materials. The excellent agreement between our three levels of theory highlights and characterizes the complexity behind the HHG emission dynamics in solids, and expands on the notion of interband HHG as always originating in trajectories tunnelled at the minimum band gap. Our work furthers the fundamental understanding of HHG in periodic systems and will benefit the future design of experiments.