Linear Combination of Hamiltonian Simulation for Nonunitary Dynamics with Optimal State Preparation Cost
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71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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Results for “Quantum dynamics simulation”
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Exploring Li-Air Batteries for High Specific Energy and High Power Applications: A Simulation Study
Commercialization of lithium-air batteries face many challenges, such as electrolyte decomposition, short cycle life, low energy efficiency, low power density, etc. However, commercialization of Li-air batteries for mass sensitive applications such as electric vehicles, portable power source, and drones is more challenging due to additional constraints of safety, electrolyte evaporation, high specific energy requirements, and reliable discharge times. In this presentation, we will present our finite element simulation results comparing Li-O2 and Li-air batteries using power density, energy density, specific power, and discharge times as metrics to evaluate different electrolytes and electrode geometry to reduce total mass and maximize discharge current. We use a finite element model and a discharge product model developed in which is based on porous electrode and concentrated electrolyte theories and the discharge product is modeled using quantum tunneling; for reaction kinetics and oxygen diffusion, an improved model was used. The electrolyte properties such as ion conductivity and ion diffusion were obtained from Molecular Dynamics (MD) simulations while the other parameters for the finite element model were calibrated to match experiments at high discharge current densities (>1.5 mA/cm2). The mass densities of different electrolytes were computed using MD simulations as well. For this presentation, we examine the practical electrochemical mass of a system at different current ratings, the sensitivity of mass to the use of ambient air as compared to pure oxygen as well as the electrolyte, which affects maximum current density and the total mass associated with the electrolyte (which includes the mass of additional components), and, the optimization of battery geometry for total discharge time, average discharge voltage, maximum discharge current, and minimum electrochemical mass.
Mehta, M.↗
Stability of superconducting strings
We investigate the stability of superconducting strings as bound states of strings and fermion zero modes at both the classical and quantum levels. The dynamics of these superconducting strings can result in a stable configuration, known as a vorton . We mainly focus on global strings, but the majority of the discussion can be applied to local strings. Using lattice simulations, we study the classical dynamics of superconducting strings and confirm that they relax to the vorton configuration through Nambu-Goldstone boson radiation, with no evidence of over-shooting that would destabilize the vorton. We explore the tunneling of fermion zero modes out of the strings. Both our classical analysis and quantum calculations yield consistent results: the maximum energy of the zero mode significantly exceeds the fermion mass, in contrast to previous literature. Additionally, we introduce a world-sheet formalism to evaluate the decay rate of zero modes into other particles, which constitute the dominant decay channel. We also identify additional processes that trigger zero-mode decay due to non-adiabatic changes of the string configuration. In these decay processes, the rates are suppressed by the curvature of string loops, with exponential suppression for large masses of the final states. We further study the scattering with light charged particles surrounding the string core produced by the zero-mode current and find that a wide zero-mode wavefunction can enhance vorton stability.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Elucidating size effects on the yield strength of single-crystal Cu via the Richtmyer–Meshkov instability
Capturing the dynamic response of a material under high strain-rate deformation often demands challenging and time consuming experimental effort. While shock hydrodynamic simulation methods can aid in this area, a priori characterizations of the material strength under shock loading and spall failure are needed in order to parameterize constitutive models needed for these computational tools. Moreover, parameterizations of strain-rate-dependent strength models are needed to capture the full suite of Richtmyer–Meshkov instability (RMI) behavior of shock compressed metals, creating an unrealistic demand for these training data solely on experiments. Herein, we sweep a large range of geometric, crystallographic, and shock conditions within molecular dynamics (MD) simulations and demonstrate the breadth of RMI in Cu that can be captured from the atomic scale. In this work, yield strength measurements from jetted and arrested material from a sinusoidal surface perturbation were quantified as Y RMI = 0.787 ± 0.374 GPa, higher than strain-rate-independent models used in experimentally matched hydrodynamic simulations. Defect-free, single-crystal Cu samples used in MD will overestimate Y RMI , but the drastic scale difference between experiment and MD is highlighted by high confidence neighborhood clustering predictions of RMI characterizations, yielding incorrect classifications.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Solving differential‐algebraic equations in power system dynamic analysis with quantum computing
Abstract Power system dynamics are generally modeled by high dimensional non‐linear differential‐algebraic equations (DAEs) given a large number of components forming the network. These DAEs' complexity can grow exponentially due to the increasing penetration of distributed energy resources, whereas their computation time becomes sensitive due to the increasing interconnection of the power grid with other energy systems. This paper demonstrates the use of quantum computing algorithms to solve DAEs for power system dynamic analysis. We leverage a symbolic programming framework to equivalently convert the power system's DAEs into ordinary differential equations (ODEs) using index reduction methods and then encode their data into qubits using amplitude encoding. The system non‐linearity is captured by Hamiltonian simulation with truncated Taylor expansion so that state variables can be updated by a quantum linear equation solver. Our results show that quantum computing can solve the power system's DAEs accurately with a computational complexity polynomial in the logarithm of the system dimension. We also illustrate the use of recent advanced tools in scientific machine learning for implementing complex computing concepts, that is, Taylor expansion, DAEs/ODEs transformation, and quantum computing solver with abstract representation for power engineering applications.
computational complexity↗
Quantum‐Classical Simulation of Quantum Field Theory by Quantum Circuit Learning
Abstract Quantum circuit learning is employed to simulate quantum field theories (QFTs). Typically, when simulating QFTs with quantum computers, significant challenges are encountered due to the technical limitations of quantum devices when implementing the Hamiltonian using Pauli spin matrices. To address this challenge, quantum circuit learning is leveraged, employing a compact configuration of qubits and low‐depth quantum circuits to predict real‐time dynamics in quantum field theories. The key advantage of this approach is that a single‐qubit measurement can accurately forecast various physical parameters, including fully‐connected operators. To demonstrate the effectiveness of this method, it is used to predict quench dynamics, chiral dynamics and jet production in a 1+1‐dimensional model of quantum electrodynamics. It is found that our predictions closely align with the results of rigorous classical calculations, exhibiting a high degree of accuracy. This hybrid quantum‐classical approach illustrates the feasibility of efficiently simulating large‐scale QFTs on cutting‐edge quantum devices.
Ikeda, Kazuki [Department of Physics University of↗
Preparations for quantum simulations of quantum chromodynamics in 1+1 dimensions. II. Single-baryon β-decay in real time
Here, a framework for quantum simulations of real-time weak decays of hadrons and nuclei in a two-flavor lattice theory in one spatial dimension is presented. A single generation of the Standard Model is found to require 16 qubits per spatial lattice site after mapping to spin operators via the Jordan-Wigner transformation. Both quantum chromodynamics and flavor-changing weak interactions are included in the dynamics, the latter through four-Fermi effective operators. Quantum circuits that implement time evolution in this lattice theory are developed and run on Quantinuum’s H1-1 20-qubit trapped ion system to simulate the β-decay of a single baryon on one lattice site. These simulations include the initial state preparation and are performed for both one and two Trotter time steps. The potential intrinsic error-correction properties of this type of lattice theory are discussed, and the leading lattice Hamiltonian required to simulate 0νββ-decay of nuclei induced by a neutrino Majorana mass term is provided.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Ab Initio Direct Dynamics
The reactivity and dynamics of molecular systems can be explored computationally by classical trajectory calculations. The traditional approach involves fitting a functional form of a potential energy surface (PES) to the energies from a large number of electronic structure calculations and then integrating numerous trajectories on this fitted PES to model the molecular dynamics. The ever-decreasing cost of computing and continuing advances in computational chemistry software have made it possible to use electronic structure calculations directly in molecular dynamics simulations without first having to construct a fitted PES. In this “on-the-fly” approach, every time the energy and its derivatives are needed for the integration of the equations of motion, they are obtained directly from quantum chemical calculations. This approach started to become practical in the mid-1990s as a result of increased availability of inexpensive computer resources and improved computational chemistry software. The application of direct dynamics calculations has grown rapidly over the last 25 years and would require a lengthy review article. The present Account is limited to some of our contributions to methods development and various applications. To improve the efficiency of direct dynamics calculations, we developed a Hessian-based predictor-corrector algorithm for integrating classical trajectories. Hessian updating made this even more efficient. Furthermore, this approach was also used to improve algorithms for following the steepest descent reaction paths. For larger molecular systems, we developed an extended Lagrangian approach in which the electronic structure is propagated along with the molecular structure. Strong field chemistry is a rapidly growing area, and to improve the accuracy of molecular dynamics in intense laser fields, we included the time-varying electric field in a novel predictor-corrector trajectory integration algorithm. Since intense laser fields can excite and ionize molecules, we extended our studies to include electron dynamics. Specifically, we developed code for time-dependent configuration interaction electron dynamics to simulate strong field ionization by intense laser pulses. Our initial application of ab initio direct dynamics in 1994 was to CH 2 O → H 2 + CO; the calculated vibrational distributions in the products were in very good agreement with experiment. In the intervening years, we have used direct dynamics to explore energy partitioning in various dissociation reactions, unimolecular dissociations yielding three fragments, reactions with branching after the transition state, nonstatistical dynamics of chemically activated molecules, dynamics of molecular fragmentation by intense infrared laser pulses, selective activation of specific dissociation channels by aligned intense infrared laser fields, angular dependence of strong field ionization, and simulation of sequential double ionization.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Simulating noise on a quantum processor: interactions between a qubit and resonant two-level system bath
Material defects fundamentally limit the coherence times of superconducting qubits, and manufacturing completely defect-free devices is not yet possible. Therefore, understanding the interactions between defects and a qubit in a real quantum processor design is essential. We build a model that incorporates the standard tunneling model, the electric field distributions in the qubit, and open quantum system dynamics, and draws from the current understanding of two-level system (TLS) theory. Specifically, we start with one million TLSs distributed on the surface of a qubit and pick the 200 systems that are most strongly coupled to the qubit. We then perform a full Lindbladian simulation that explicitly includes the coherent coupling between the qubit and the TLS bath to model the time dependent density matrix of resonant TLS defects and the qubit. We find that the 200 most strongly coupled TLSs can accurately describe the qubit energy relaxation time. This work confirms that resonant TLSs located in areas where the electric field is strong can significantly affect the qubit relaxation time, even if they are located far from the Josephson junction (JJ). Similarly, a strongly-coupled resonant TLS located in the JJ does not guarantee a reduced qubit relaxation time if a more strongly coupled TLS is far from the JJ. In addition to the coupling strengths between TLSs and the qubit, the model predicts that the geometry of the device and the TLS relaxation time play a significant role in qubit dynamics. Our work can provide guidance for future quantum processor designs with improved qubit coherence times.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Persistent dynamic magnetic state in artificial honeycomb spin ice
Abstract Topological magnetic charges, arising due to the non-vanishing magnetic flux on spin ice vertices, serve as the origin of magnetic monopoles that traverse the underlying lattice effortlessly. Unlike spin ice materials of atomic origin, the dynamic state in artificial honeycomb spin ice is conventionally described in terms of finite size domain wall kinetics that require magnetic field or current application. Contrary to this common understanding, here we show that a thermally tunable artificial permalloy honeycomb lattice exhibits a perpetual dynamic state due to self-propelled magnetic charge defect relaxation in the absence of any external tuning agent. Quantitative investigation of magnetic charge defect dynamics using neutron spin echo spectroscopy reveals sub-ns relaxation times that are comparable to the relaxation of monopoles in bulk spin ices. Most importantly, the kinetic process remains unabated at low temperature where thermal fluctuation is negligible. This suggests that dynamic phenomena in honeycomb spin ice are mediated by quasi-particle type entities, also confirmed by dynamic Monte-Carlo simulations that replicate the kinetic behavior. Our research unveils a macroscopic magnetic particle that shares many known traits of quantum particles, namely magnetic monopole and magnon.
36 MATERIALS SCIENCE↗
Interpretation of electromagnetic modes in the sub-TAE frequency range in JET plasmas with elevated monotonic q-profiles
Recent JET deuterium experiments with an advanced tokamak scenario using an internal transport barrier (ITB) have been performed to clearly observe destabilized toroidicity-induced Alfvén eigenmodes (TAEs) by fast ions; interestingly, these also exhibit unstable electromagnetic (EM) perturbations in the sub-TAE frequency range. We identify such EM perturbations to be beta-induced ion temperature gradient (BTG) eigenmodes and not beta-induced Alfvén eigenmodes nor beta-induced Alfvén acoustic eigenmodes, which are often unstable in such high-beta plasmas with high-power neutral beam injection (NBI). The BTG modes are the most unstable modes due to the high thermal ion temperature gradient related to the ITB, high thermal ion temperature compared to thermal electron temperature (high T i /T e ), and a high ion beta regime. BTG mode experimental characteristics match the analytical theory, i.e., location in the vicinity of a rational magnetic surface with a low magnetic shear, mode frequency scaling with the ion diamagnetic frequency (ω$^*_i$), and a coupling among Alfvén and drift waves. We also perform linear gyrokinetic simulations with validated plasma profiles and equilibrium, and find a mode kinetically driven by thermal ions with similar characteristics as the experimental BTG modes.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Modeling the interaction Between Ethylene Diamine and Water Films on the Surface of a Carbon Nanotube
It has been observed that a carbon nanotube (CNT) AFM tip coated with ethylene diamine (EDA) penetrates the liquid water-air interface more easily than an uncoated nanotube tip. The EDA coating remains intact through repeated cycles of dipping and removal. In order to understand the physical basis for this observation, we use ab initio quantum chemistry calculations to study the EDA-CNT-water interaction and to parameterize a force field describing this system. Molecular dynamics (MD) simulations are carried out for EDA-water mixtures and an EDA-coated carbon nanotube immmed in water. These simulations are similar to our earlier MD study that characterized the CNT-water interface. The attractive CNT-EDA and CNT-water interactions arise primarily from van der Waals forces, and the EDA-EDA, EDA-water and water-water interactions are mainly due to hydrogen bond formation. The binding energ of single EDA molecule to the nanotube is nearly three times larger than the corresponding value found for water (4.3 versus 1.5 kcal mol, respectively). The EDA molecules readily stick to and diffuse along the CNT surface. As a resulf mixing of the EDA and water films does not occur on the timescale of the MD simulations. The EDA film reduces the hydrophobicity of the nanotube surface and acts like a prototypical surfactant in stabilizing the suspension of carbon nanotubes in water. For this presentation, we use the MD simulations to determine how the presence of the carbon nanotube surface perturbs the properties of EDA-water mixtures.
Jaffe, Richard L.↗
When do short-range atomistic machine-learning models fall short?
In this work, we explore the role of long-range interactions in atomistic machine-learning models by analyzing the effects on fitting accuracy, isolated cluster properties, and bulk thermodynamic properties. Such models have become increasingly popular in molecular simulations given their ability to learn highly complex and multi-dimensional interactions within a local environment; however, many of them fundamentally lack a description of explicit long-range interactions. In order to provide a well-defined benchmark system with precisely known pairwise interactions, we chose as the reference model a flexible version of the Extended Simple Point Charge (SPC/E) water model. Our analysis shows that while local representations are sufficient for predictions of the condensed liquid phase, the short-range nature of machine-learning models falls short in representing cluster and vapor phase properties. These findings provide an improved understanding of the role of long-range interactions in machine learning models and the regimes where they are necessary.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations
In this work, we studied the phase diagram for the TIP4P/Ice water model using enhanced sampling molecular dynamics simulations. Our approach is based on the calculation of ice–liquid free energy differences from biased coexistence simulations that reversibly sample the melting and growth of layers of ice. We computed a total of 19 melting points for five different ice polymorphs, which are in excellent agreement with the melting lines obtained from the integration of the Clausius–Clapeyron equation. For proton-ordered and fully proton-disordered ice phases, the results are in very good agreement with previous calculations based on thermodynamic integration. For the partially proton-disordered ice III, we find a large increase in stability that is in line with previous observations using direct coexistence simulations for the TIP4P/2005 model. This issue highlights the robustness of the approach employed here for ice polymorphs with diverse degrees of proton disorder. Our approach is general and can be applied to the calculation of other complex phase diagrams.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Catalytic resonance theory for the kinetic signatures of multiple wavelength photocatalysis
Multi-step surface chemistry promoted with one or two wavelengths of light exhibited distinct kinetic signatures indicative of the light-adsorbate interactions and the number of photon-sensitive elementary steps. In this work, kinetic Monte Carlo simulations identified the kinetic response of general surface mechanisms to variation in the per-site photon flux of one or two wavelengths of incident light. Photocatalytic rates were described via a non-dimensional photon flux, identifying multiple kinetic regimes with unique degrees of rate control. Under photon-controlled kinetic conditions, maximum quantum yield and turnover frequency were obtained under constant illumination, while pulsing of one or more light sources was shown to exhibit slower rates and less efficient photocatalytic promotion due to the inherent dynamic nature of light, which comprises a stream of photons. Simulations provided distinct kinetic signatures in catalytic rates and Arrhenius kinetics for specific light-surface-adsorbate interactions corresponding to photocatalytic promotion of specific steps in surface chemistry.
catalytic resonance↗
Hydrodynamic computations of high-power laser drives generating metal ejecta jets from surface grooves
Understanding dynamic fragmentation in shock-loaded metals and predicting properties of the resulting ejecta are of considerable importance for both basic and applied science. The nature of material ejection has been shown to change drastically when the free surface melts on compression or release. In this work, we present hydrodynamic simulations of laser-driven microjetting from micron-scale grooves on a tin surface. We study microjet formation across a range of shock strengths from drives that leave the target solid after release to drives that induce shock melting in the target. The shock-state particle velocity (Up) varies from 0.3 to 3 km/s and the shock breakout pressure is 3–120 GPa. The microjet tip velocity is 1–8 km/s and the free-surface velocity varies from 0.1 to 5 km/s. Two tin equations of state are examined: a “soft” model (LEOS 501) where the target melts for U p > 1 km/s and a more detailed multiphase model (SESAME 2161) that melts for U p > 1.4 km/s. We use these two models to examine the influence of phase change and the choice of the material model on microjet formation and evolution. We observe in our computational results that jet formation can be classified into three regimes: a low-energy regime where material strength affects jet formation, a moderate-energy regime dominated by the changing phase of tin material, and a high-energy regime where results are insensitive to the material model and jet formation is described by an idealized steady-jet theory. Using an ensemble of 2D simulations, we show that these trends hold across a wide range of drive energies and groove angles.
36 MATERIALS SCIENCE↗
Diluted axion star collisions with neutron stars
Diluted axion star, a self-gravitating object with the quantum pressure balancing gravity, has been predicted in many models with a QCD axion or axion-like particle. It can be formed in the early universe and composes a sizable fraction of dark matter. One could detect the transient radio signals when it passes by a magnetar with the axion particle converted into photon in the magnetic field. Using both numerical and semi-analytic approaches, we simulate the axion star's dynamic evolution and estimate the fraction of axion particles that can have a resonance conversion during such a collision event. We have found that both self-gravity and quantum pressure are not important after the diluted axion star enters the Roche radius. A free-fall approximate can capture individual particle trajectories very well. Finally, with some optimistic cosmological and astrophysical assumptions, the QCD axion parameter space can be probed from detecting such a collision event by radio telescopes.
79 ASTRONOMY AND ASTROPHYSICS↗
Advanced Quantum Poisson Solver in the NISQ era
The Poisson equation has many applications across the broad areas of science and engineering. Most quantum algorithms for the Poisson solver presented so far, either suffer from lack of accuracy and/or are limited to very small sizes of the problem, and thus have no practical usage. Here we present an advanced quantum algorithm for solving the Poisson equation with high accuracy and dynamically tunable problem size. After converting the Poisson equation to the linear systems through the finite difference method, we adopt the Harrow-Hassidim-Lloyd (HHL) algorithm as the basic framework. Particularly, in this work we present an advanced circuit that ensures the accuracy of the solution by implementing non-truncated eigenvalues through eigenvalue amplification as well as by increasing the accuracy of the controlled rotation angular coefficients, which are the critical factors in the HHL algorithm. We show that our algorithm not only increases the accuracy of the solutions, but also composes more practical and scalable circuits by dynamically controlling problem size in the NISQ devices. We present both simulated and experimental results, and discuss the sources of errors. Finally, we conclude that overall results on the quantum hardware are dominated by the error in the CNOT gates.
Robson, Walter↗