Quantum Dynamics Research Articles

Effects of a Flux Field on Quantum Dynamics of Scalar Particles in Wormhole Background with Disclinations

Effects of a Flux Field on Quantum Dynamics of Scalar Particles in Wormhole Background with Disclinations

Quantum Dynamical Interpretation of the Mean Strategy.

The method of quantum dynamics is employed to investigate the mean strategy in the swarm intelligence algorithm. The physical significance of the population mean point is explained as the location where the optimal solution with the highest likelihood can be found once a quantum system has reached a ground state. Through the use of the double well function and the CEC2013 test suite, controlled experiments are conducted to perform a comprehensive performance analysis of the mean strategy. The empirical results indicate that implementing the mean strategy not only enhances solution diversity but also yields accurate, efficient, stable, and effective outcomes for finding the optimal solution.

Photo-induced dynamics with continuous and discrete quantum baths.

The ultrafast quantum dynamics of photophysical processes in complex molecules is an extremely challenging computational problem with a broad variety of fascinating applications in quantum chemistry and biology. Inspired by recent developments in open quantum systems, we introduce a pure-state unraveled hybrid-bath method that describes a continuous environment via a set of discrete, effective bosonic degrees of freedom using a Markovian embedding. Our method is capable of describing both, a continuous spectral density and sharp peaks embedded into it. Thereby, we overcome the limitations of previous methods, which either capture long-time memory effects using the unitary dynamics of a set of discrete vibrational modes or use memoryless Markovian environments employing a Lindblad or Redfield master equation. We benchmark our method against two paradigmatic problems from quantum chemistry and biology. We demonstrate that compared to unitary descriptions, a significantly smaller number of bosonic modes suffices to describe the excitonic dynamics accurately, yielding a computational speed-up of nearly an order of magnitude. Furthermore, we take into account explicitly the effect of a δ-peak in the spectral density of a light-harvesting complex, demonstrating the strong impact of the long-time memory of the environment on the dynamics.

Adaptive event‐triggered lateral control for autonomous vehicle system under stochastic‐sampling subject to dynamic quantization

Adaptive event‐triggered lateral control for autonomous vehicle system under stochastic‐sampling subject to dynamic quantization

Quantum and classical spin dynamics across temperature scales in the S=1/2 Heisenberg antiferromagnet

Using the framework of semiclassical Landau-Lifshitz dynamics (LLD), we conduct a systematic investigation of the temperature-dependent spin dynamics in the S=1/2 Heisenberg square-lattice antiferromagnet (SAFM). By performing inelastic neutron scattering measurements on Zn2VO(PO4)2 (ZVPO) and corresponding finite-temperature spin dynamics simulations based on LLD, we present a comprehensive analysis that bridges quantum and classical spin dynamics over a broad temperature range. First, remarkable agreement between experimental data and LLD simulations is found in the paramagnetic phase of ZVPO, demonstrating the capability of LLD in accurately determining the spin Hamiltonian of S=1/2 systems and capturing the quantum-to-classical crossover of their spin dynamics. Second, by analyzing the discrepancies between the experimental data and the LLD simulations at lower temperatures, we determine the experimental temperature dependence of the quantum effects in the excitation spectrum of the S=1/2 SAFM: the quantum renormalization factor for the magnon energies and the quantum continuum above the one-magnon bands. Notably, the emergence of each quantum effect is found to correlate with the formation of three-dimensional long-range order. This work demonstrates the utility of LLD in gaining experimental insights into the temperature-induced modifications of quantum spin dynamics and their convergence towards classical expectations at higher temperatures. This motivates further applications to more challenging quantum antiferromagnets dominated by stronger quantum fluctuations. Published by the American Physical Society 2024

Construction of Antisymmetric Variational Quantum States with Real Space Representation.

Electronic state calculations using quantum computers are mostly based on the second quantized formulation, which is suitable for qubit representation. Another way to describe electronic states on a quantum computer is based on the first quantized formulation, which is expected to achieve smaller scaling with respect to the number of basis functions than the second quantized formulation. Among basis functions, a real space basis is an attractive option for quantum dynamics simulations in the fault-tolerant quantum computation (FTQC) era. A major difficulty in the first quantized algorithm with a real space basis is state preparation for many-body electronic systems. This difficulty stems from the antisymmetry of electrons, and it is not straightforward to construct antisymmetric quantum states on a quantum circuit. In this study, we provide a design principle for constructing variational quantum circuits to prepare an antisymmetric quantum state. The proposed circuit generates the superposition of exponentially many Slater determinants, that is, multiconfiguration state, which provides a systematic approach to approximating the exact ground state. We performed the variational quantum eigensolver (VQE) to obtain the ground state of a one-dimensional hydrogen molecular system. As a result, the proposed circuit well reproduced the exact antisymmetric ground state and its energy, whereas the conventional variational circuit yielded neither the antisymmetric nor the symmetric state. Furthermore, we analyzed the many-body wave functions based on the quantum information theory, which illustrated the relation between the electron correlation and the quantum entanglement.

Case study of the validity of truncation schemes of kinetic equations of motion: Few magnetic impurities in a semiconductor quantum ring

We carry out a study on the validity and limitations of truncation schemes customarily employed to treat the quantum kinetic equations of motion of complex interacting systems. Our system of choice is a semiconductor quantum ring with one electron interacting with few magnetic impurities via a Kondo-like Hamiltonian. This system is an interesting prototype which displays the necessary complexity when suitably scaled (large number of magnetic impurities) but can also be solved exactly when few impurities are present. The complexity in this system comes from the indirect electron-mediated impurity–impurity interaction and is reflected in the Heisenberg equations of motion, which form an infinite hierarchy. For the cases of two and three magnetic impurities, we solve for the quantum dynamics of our system both exactly and following a truncation scheme developed for diluted magnetic semiconductors in the bulk. We find an excellent agreement between the two approaches when physical observables like the impurities’ spin angular momentum are computed for times that well exceed the time window of validity of perturbation theory. On the other hand, we find that within time ranges of physical interest, the truncation scheme introduces negative populations which represents a serious methodological drawback.

An enhanced round robin using dynamic time quantum for real-time asymmetric burst length processes in cloud computing environment.

Cloud computing is a popular, flexible, scalable, and cost-effective technology in the modern world that provides on-demand services dynamically. The dynamic execution of user requests and resource-sharing facilities require proper task scheduling among the available virtual machines, which is a significant issue and plays a crucial role in developing an optimal cloud computing environment. Round Robin is a prevalent scheduling algorithm for fair distribution of resources with a balanced contribution in minimized response time and turnaround time. This paper introduced a new enhanced round-robin approach for task scheduling in cloud computing systems. The proposed algorithm generates and keeps updating a dynamic quantum time for process execution, considering the available number of process in the system and their burst length. Since our method dynamically runs processes, it is appropriate for a real-time environment like cloud computing. The notable part of this approach is the capability of scheduling tasks with asymmetric distribution of burst time, avoiding the convoy effect. The experimental result indicates that the proposed algorithm has outperformed the existing improved round-robin task scheduling approaches in terms of minimized average waiting time, average turnaround time, and number of context switches. Comparing the method against five other enhanced round robin approaches, it reduced average waiting times by 15.77% and context switching by 20.68% on average. After executing the experiment and comparative study, it can be concluded that the proposed enhanced round-robin scheduling algorithm is optimal, acceptable, and relatively better suited for cloud computing environments.

Diabatic Potential Energy Surfaces of SrH2+ and Dynamics Studies of the Sr+(5s2S) + H2 Reaction.

Based on the ab initio energy points of both ground and excited states, a neural network fitting method combined with a specific function was successfully used to construct the diabatic potential energy surfaces (PESs) of the SrH2+ system. The topographical features of the diabatic PESs were examined in detail. The results indicate that the nonadiabatic transition characteristics between ground and excited states are accurately described by the newly constructed diabatic PESs. To verify the validity and applicability of the diabatic PESs, as well as the nonadiabatic effects during the reaction process, the quantum dynamics studies of the Sr+(5s2S) + H2 reaction were performed based on both adiabatic and diabatic PESs. The dynamics results indicate that adiabatic dynamics results are dozens of times larger than those of nonadiabatic. This illustrates the significant effect of nonadiabaticity, indicating that adiabatic dynamics results often overestimate the actual values. The integral cross sections (ICSs) were calculated and compared with the experimental data. The diabatic ICSs are in good agreement with the experimental results. The reasonable dynamics results indicate that the newly constructed diabatic PESs are suitable for the relevant dynamics studies.

Decoherence ensures convergence of non-adiabatic molecular dynamics with number of states.

Non-adiabatic (NA) molecular dynamics (MD) is a powerful approach for studying far-from-equilibrium quantum dynamics in photophysical and photochemical systems. Most NA-MD methods are developed and tested with few-state models, and their validity with complex systems involving many states is not well studied. By modeling intraband equilibration and interband recombination of charge carriers in MoS2, we investigate the convergence of three popular NA-MD algorithms, fewest switches surface hopping (FSSH), global flux surface hopping (GFSH), and decoherence induced surface hopping (DISH) with the number of states. Only the standard DISH algorithm converges with the number of states and produces Boltzmann equilibrium. Unitary propagation of the wave function in FSSH and GFSH violates the Boltzmann distribution, leads to internal inconsistency between time-dependent Schrödinger equation state populations and trajectory counts, and produces non-convergent results. Introducing decoherence in FSSH and GFSH by collapsing the wave function fixes these problems. The simplified version of DISH that omits projecting out the occupied state and is applicable to few-state systems also causes problems when the number of states is increased. We discuss the algorithmic application of wave function collapse and Boltzmann detailed balance and provide detailed FSSH, GFSH, and DISH flow charts. The use of convergent NA-MD methods is highly important for modeling complicated quantum processes involving multiple states. Our findings provide the basis for investigating quantum dynamics in realistic complex systems.

Theory and quantum dynamics simulations of exciton-polariton motional narrowing.

The motional narrowing effect has been extensively studied for cavity exciton-polariton systems in recent decades both experimentally and theoretically, which is featured by (1) the subaverage behavior and (2) the asymmetric linewidths for the upper polariton and the lower polariton. However, a minimal theoretical model that is clear and adequate to address all these effects as well as the linewidth scaling relations remains missing. In this work, based on the single mode 1D Holstein-Tavis-Cummings (HTC) model, we studied the motional narrowing effect of the polariton linear absorption spectra via both semi-analytic derivations and numerically exact quantum dynamics simulations using the hierarchical equations of motion approach. The results reveal that under collective light-matter coupling between a cavity mode and N molecules, the polariton linewidth scales as 1/N under the slow limit, while scales as 1/N under the fast limit, due to the polaron decoupling effect. Furthermore, by varying the detunings, the polariton linewidths exhibit significant motional narrowing, covering both characters mentioned above. Our analytic linewidth expressions [Eqs. (34) and (35)] agree well with the numerical exact simulations in all the parameter regimes we explored. These results indicate that the physics of motional narrowing is adequately accounted for by the single-mode 1D HTC model. We envision that both the numerical results and the analytic polariton linewidths expression presented in this work will offer great theoretical value for providing a better understanding of the exciton-polariton motional narrowing based on the HTC model.

Full wave function cloning for improving convergence of the multiconfigurational Ehrenfest method: Tests in the zero-temperature spin-boson model regime.

In this paper, we report a new algorithm for creating an adaptive basis set in the Multiconfigurational Ehrenfest (MCE) method, which is termed Full Cloning (FC), and test it together with the existing Multiple Cloning (MC) using the spin-boson model at zero-temperature as a benchmark. The zero-temperature spin-boson regime is a common hurdle in the development of methods that seek to model quantum dynamics. Two versions of MCE exist. We demonstrate that MC is vital for the convergence of MCE version 2 (MCEv2). The first version (MCEv1) converges much better than MCEv2, but FC improves its convergence in a few cases where it is hard to converge it with the help of a reasonably small size of the basis set.

TD-DMRG Study of Exciton Dynamics with both Thermal and Static Disorders for Fenna-Matthews-Olson Complex.

Photosynthesis is a fundamental process that converts solar energy into chemical energy. Understanding the microscopic mechanisms of energy transfer in photosynthetic systems is crucial for the development of novel optoelectronic materials. Simulating these processes poses significant challenges due to the intricate interactions between electrons and phonons, compounded by static disorder. In this work, we present a numerically nearly exact study using the time-dependent density matrix renormalization group (TD-DMRG) method to simulate the quantum dynamics of the Fenna-Matthews-Olson (FMO) complex considering an eight-site model with both thermal and static disorders. We employ the thermo-field dynamics formalism for temperature effects. We merge all electronic interactions into one large matrix product state (MPS) site, boosting accuracy efficiently without increasing complexity. Previous combined experimental and computational studies indicated that the static disorders range from 30 to 90 cm-1 for different FMO sites. We employ a Gaussian distribution and the auxiliary bosonic operator approach to consider the static disorder in our TD-DMRG algorithm. We investigate the impact of different initial excitation sites, temperatures, and degrees of static disorder on the exciton dynamics and temporal coherence. It is found that under the influence of the experimentally determined static disorder strength, the exciton population evolution shows a non-negligible difference at zero temperature, while it is hardly affected at room temperature.

Dynamical Magic Transitions in Monitored Clifford+ T Circuits

The classical simulation of highly entangling quantum dynamics is conjectured to be generically hard. Thus, recently discovered measurement-induced transitions between highly entangling and low-entanglement dynamics are phase transitions in classical simulability. Here, we study simulability transitions beyond entanglement: noting that some highly entangling dynamics (e.g., integrable systems or Clifford circuits) are easy to classically simulate, thus requiring “magic”—a subtle form of quantum resource—to achieve computational hardness, we ask how the dynamics of magic competes with measurements. We study the resulting “dynamical magic transitions” focusing on random monitored Clifford circuits doped by T gates (injecting magic). We identify dynamical “stabilizer purification”—the collapse of a superposition of stabilizer states by measurements—as the mechanism driving this transition. We find cases where transitions in magic and entanglement coincide, but also others with a magic and simulability transition in a highly (volume-law) entangled phase. In establishing our results, we use Pauli-based computation, a scheme distilling the quantum essence of the dynamics to a magic state register subject to mutually commuting measurements. We link stabilizer purification to “magic fragmentation” wherein these measurements separate into disjoint, O(1)-weight blocks, and relate this to the spread of magic in the original circuit becoming arrested. Published by the American Physical Society 2024

Making Peace with Random Phases: Ab Initio Conical Intersection Quantum Dynamics in Random Gauges.

Ab initio modeling of conical intersection wave packet dynamics is crucial for various photochemical, photophysical, and biological processes. However, adiabatic electronic states obtained from electronic structure computations involve random phases, or more generally, random gauge fixings, which cannot be directly used in the modeling of nonadiabatic wave packet simulations. Here we develop a random-gauge local diabatic representation that allows an exact modeling of conical intersection dynamics directly using the adiabatic electronic states with phases randomly assigned during the electronic structure computations. Its utility is demonstrated by an exact ab initio modeling of the two-dimensional Shin-Metiu model with and without an external magnetic field. Our results provide a simple approach to integrating the electronic structure computations into nonadiabatic quantum dynamics, thus paving the way for ab initio modeling of conical intersection dynamics.

(Digital Presentation) Cooperative Quantum Dynamics of Excitons in Colloidal Quantum Dots for Novel Optoelectronic Applications

Colloidal semiconductor quantum dots (QDs) are excellent materials for combining photonics and nanoscience. They have been extensively studied to understand the photophysics of quantum confined excitons and to develop efficient optoelectronic devices such as QD solar cells and light-emitting diodes. The photophysical processes of QD devices are governed by a large number of QDs constructing the devices. Therefore, cooperative quantum dynamics of QDs, i.e., synchronous responses of QD ensembles, have a great potential for boosting optoelectronic device performances.Before the use of cooperative quantum dynamics in QD devices, the understanding of quantum dynamics of excitons, i.e., coherent properties of multiexcitons, is required to draw out quantum cooperativity from QD ensembles. In order to elucidate coherent dynamics of multiexcitons during resonant laser-pulse excitation, we performed a quantum interference spectroscopy of QD responses. We found that multiexcitons generate the high-frequency coherent oscillations with integer multiples of the exciton resonance frequency, which is called harmonic quantum coherence, and that the coherent responses govern the microscopic processes in the resonant multiphoton absorption [1-3]. Furthermore, it was demonstrated that the coherent responses were detectable as photocurrent signals in thin films of QD ensembles [4]. These developments build up an essential base of quantum cooperativities emerging in optoelectronics.Here, we report recent investigations of cooperative quantum dynamics in QDs. In optoelectronic devices, electronic couplings between QDs are expected to generate a new type of quantum cooperativities. To generate electronic coupling, we fabricated closely packed PbS QDs by using a ligand exchange method. We found that nonlinear photocurrent signals are strongly enhanced in the QD solids. The comparison analysis of different ligands clarified that the enhancement ratio increases monotonically with the decrease of the inter-QD distance [5]. This means that the signal enhancement originates from the electronic coupling and cooperative behavior of QDs. These findings show that the cooperative quantum dynamics provide a new route to advanced optoelectronic technology such as nonlinear amplifiers.Part of this work was supported by JSPS KAKENHI (JP19H05465, JP22H01990, and JP23K17877), JST PRESTO (JPMJPR23H3), and JST CREST (JPMJCR21B4).

Kylin-V: An open-source package calculating the dynamic and spectroscopic properties of large systems.

Quantum dynamics simulation and computational spectroscopy serve as indispensable tools for the theoretical understanding of various fundamental physical and chemical processes, ranging from charge transfer to photochemical reactions. When simulating realistic systems, the primary challenge stems from the overwhelming number of degrees of freedom and the pronounced many-body correlations. Here, we present Kylin-V, an innovative quantum dynamics package designed for accurate and efficient simulations of dynamics and spectroscopic properties of vibronic Hamiltonians for molecular systems and their aggregates. Kylin-V supports various quantum dynamics and computational spectroscopy methods, such as time-dependent density matrix renormalization group and our recently proposed single-site and hierarchical mapping approaches, as well as vibrational heat-bath configuration interaction. In this paper, we introduce the methodologies implemented in Kylin-V and illustrate their performances through a diverse collection of numerical examples.

Dynamical topological quantum phase transitions in high-order topological systems

Dynamical topological quantum phase transitions in high-order topological systems

Quantum dynamical Hamiltonian Monte Carlo

One of the open challenges in quantum computing is to find meaningful and practical methods to leverage quantum computation to accelerate classical machine-learning workflows. A ubiquitous problem in machine-learning workflows is sampling from probability distributions that we only have access to via their log probability. To this end, we extend the well-known Hamiltonian Monte Carlo (HMC) method for Markov chain Monte Carlo (MCMC) sampling to leverage quantum computation in a hybrid manner as a proposal function. Our new algorithm, Quantum Dynamical Hamiltonian Monte Carlo (QD-HMC), replaces the classical symplectic integration proposal step with simulations of quantum-coherent continuous-space dynamics on digital or analog quantum computers. We show that QD-HMC maintains key characteristics of HMC, such as maintaining the detailed balanced condition with momentum inversion, while also having the potential for polynomial speedups over its classical counterpart in certain scenarios. As sampling is a core subroutine in many forms of probabilistic inference, and MCMC in continuously parametrized spaces covers a large class of potential applications, this work widens the areas of applicability of quantum devices. Published by the American Physical Society 2024

Resource Optimization for Quantum Dynamics with Tensor Networks: Quantum and Classical Algorithms.

The exponential scaling of the quantum degrees of freedom with the size of the system is one of the biggest challenges in computational chemistry and particularly in quantum dynamics. We present a tensor network approach for the time-evolution of the nuclear degrees of freedom of multiconfigurational chemical systems at a reduced storage and computational complexity. We also present quantum algorithms for the resultant dynamics. To preserve the compression advantage achieved via tensor network decompositions, we present an adaptive algorithm for the regularization of nonphysical bond dimensions, preventing the potentially exponential growth of these with time. While applicable to any quantum dynamical problem, our method is particularly valuable for dynamical simulations of nuclear chemical systems. Our algorithm is demonstrated using ab initio potentials obtained for a symmetric hydrogen-bonded system, namely, the protonated 2,2'-bipyridine, and compared to exact diagonalization numerical results.