Reinforcement Learning for Many-Body Ground-State Preparation Inspired by Counterdiabatic Driving
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71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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Collisions of False-Vacuum Bubble Walls in a Quantum Spin Chain
Not Available
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Nonlinear Thomson scattering of a tightly focused relativistically intense laser pulse by an ensemble of particles
We report a study of the process of nonlinear Thomson scattering (NTS) of a tightly focused relativistically intense laser pulse by an ensemble of electrons simulating the result of ionisation of an ultrathin nanofoil. The description of all six components of a laser pulse is based on the Stratton – Chu integrals describing radiation focused by an off-axis parabolic mirror into a spot down to the diffraction limit, which is of practical interest for modern experiments with extreme-intensity lasers, including diagnostics of their parameters. The interaction of a laser pulse with electrons is simulated by the test-particle method, and the resulting trajectories are used to calculate the characteristics of secondary electromagnetic radiation. The effect of the laser-pulse focal spot diameter in the range λ – 6λ on the angular distributions of the radiated energy and NTS spectra, as well as of a laser-beam peak intensity of 10{sup 21} – 10{sup 22} W cm{sup −2} on the spectral width of the secondary radiation is studied in relation to the experimentally implemented focusing scheme using the example of a laser pulse with an initial homogeneous spatial distribution and a duration of ∼25 fs. (interaction of laser radiation with matter. laser plasma)
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Simulating sticky particles: A Monte Carlo method to sample a stratification
Many problems in materials science and biology involve particles interacting with strong, short-ranged bonds that can break and form on experimental timescales. Treating such bonds as constraints can significantly speed up sampling their equilibrium distribution, and there are several methods to sample probability distributions subject to fixed constraints. We introduce a Monte Carlo method to handle the case when constraints can break and form. More generally, the method samples a probability distribution on a stratification: a collection of manifolds of different dimensions, where the lower-dimensional manifolds lie on the boundaries of the higher-dimensional manifolds. We show several applications of the method in polymer physics, self-assembly of colloids, and volume calculation in high dimensions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Hidden Rotation Symmetry of the Jordan–Wigner Transformation and Its Application to Measurement in Quantum Computation
Using a global rotation by 𝜃 about the z-axis in the spin sector of the Jordan–Wigner transformation rotates Pauli matrices 𝑋̂ and 𝑌̂ in the 𝑥−𝑦 -plane, while it adds a global complex phase to fermionic quantum states that have a fixed number of particles. With the right choice of angles, this relates expectation values of Pauli strings containing products of 𝑋̂ and 𝑌̂ to different products, which can be employed to reduce the number of measurements needed when simulating fermionic systems on a quantum computer. Here, we derive this symmetry and show how it can be applied to systems in Physics and Chemistry that involve Hamiltonians with only single-particle (hopping) and two-particle (interaction) terms. We also discuss the consequences of this for finding efficient measurement circuits in variational ground state preparation.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Temperature estimation in a spatially inhomogeneous flame by diode laser absorption spectroscopy
A two-temperature (2T) model is proposed for estimating the temperature of a spatially inhomogeneous hot zone using single-beam diode laser absorption spectrometry. The proposed algorithm is based on fitting experimental absorption spectra by a linear combination of two database-simulated single-temperature spectra with different temperatures. The model efficiency is experimentally demonstrated when determining the temperature in different flame zones of a Wolfgard – Parker slot burner. The proposed 2T algorithm is used to find the maximum and minimum temperatures in different flame sections, which are compared with local temperatures in the same flame zones measured by the method of coherent anti-Stokes Raman scattering (CARS). It is shown that the maximum temperatures determined by the proposed 2T algorithm are in good agreement with CARS data in flame zones where high-temperature regions prevail. A good agreement between the minimum temperatures obtained by these two methods is also observed for predominantly cold zones. (paper)
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Determining quantum phase diagrams of topological Kitaev-inspired models on NISQ quantum hardware
Topological protection is employed in fault-tolerant error correction and in developing quantum algorithms with topological qubits. But, topological protection intrinsic to models being simulated , also robustly protects calculations, even on NISQ hardware. We leverage it by simulating Kitaev-inspired models on IBM quantum computers and accurately determining their phase diagrams. This requires constructing conventional quantum circuits for Majorana braiding to prepare the ground states of Kitaev-inspired models. The entanglement entropy is then measured to calculate the quantum phase boundaries. We show how maintaining particle-hole symmetry when sampling through the Brillouin zone is critical to obtaining high accuracy. This work illustrates how topological protection intrinsic to a quantum model can be employed to perform robust calculations on NISQ hardware, when one measures the appropriate protected quantum properties. It opens the door for further simulation of topological quantum models on quantum hardware available today.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Theory of the effect of external stress on the activated dynamics and transport of dilute penetrants in supercooled liquids and glasses
We generalize the self-consistent cooperative hopping theory for a dilute spherical penetrant or tracer activated dynamics in dense metastable hard sphere fluids and glasses to address the effect of external stress, the consequences of which are systematically established as a function of matrix packing fraction and penetrant-to-matrix size ratio. All relaxation processes speed up under stress, but the difference between the penetrant and matrix hopping (alpha relaxation) times decreases significantly with stress corresponding to less time scale decoupling. A dynamic crossover occurs at a critical “slaving onset” stress beyond which the matrix activated hopping relaxation time controls the penetrant hopping time. This characteristic stress increases (decreases) exponentially with packing fraction (size ratio) and can be well below the absolute yield stress of the matrix. Below the slaving onset, the penetrant hopping time is predicted to vary exponentially with stress, differing from the power law dependence of the pure matrix alpha time due to system-specificity of the stress-induced changes in the penetrant local cage and elastic barriers. An exponential growth of the penetrant alpha relaxation time with size ratio under stress is predicted, and at a fixed matrix packing fraction, the exponential relation between penetrant hopping time and stress for different size ratios can be collapsed onto a master curve. Direct connections between the short- and long-time activated penetrant dynamics and between the penetrant (or matrix) alpha relaxation time and matrix thermodynamic dimensionless compressibility are also predicted. The presented results should be testable in future experiments and simulations.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A multi-dimensional Child–Langmuir law for any diode geometry
While prior theoretical studies of multi-dimensional space-charge limited current (SCLC) assumed emission from a small patch on infinite electrodes, none have considered emission from an entire finite electrode. In this paper, we apply variational calculus (VC) and conformal mapping, which have previously been used to derive analytic solutions for SCLC density (SCLCD) for nonplanar one-dimensional geometries, to obtain mathematical relationships for any multi-dimensional macroscopic diode with finite cathode and anode. We first derive a universal mathematical relationship between space-charge limited potential and vacuum potential for any diode and apply this technique to determine SCLCD for an eccentric spherical diode. We then apply VC and the Schwartz–Christoffel transformation to derive an exact equation for SCLCD in a general two-dimensional planar geometry with emission from a finite emitter. Particle-in-cell simulations using VSim agreed within 4%–13% for a range of ratios of emitter width to gap distance using the thinnest electrodes practical for the memory constraints of our hardware, with the difference partially attributed to the theory's assumption of infinitesimally thin electrodes. After generalizing this approach to determine SCLCD for any orthogonal diode as a function of only the vacuum capacitance and vacuum potential, we derive an analytical formulation of the three-dimensional Child–Langmuir law for finite parallel rectangular and disk geometries. These results demonstrate the utility for calculating SCLCD for any diode geometry using vacuum capacitance and vacuum potential, which are readily obtainable for many diode geometries, to guide experiment and simulation development.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Droplet formation simulation using mixed finite elements
Droplet formation happens in finite time due to the surface tension force. The linear stability analysis is useful to estimate the size of a droplet but fails to approximate the shape of the droplet. This is due to a highly nonlinear flow description near the point where the first pinch-off happens. A one-dimensional axisymmetric mathematical model was first developed by Eggers and Dupont [“Drop formation in a one-dimensional approximation of the Navier–Stokes equation,” J. Fluid Mech. 262, 205–221 (1994)] using asymptotic analysis. This asymptotic approach to the Navier–Stokes equations leads to a universal scaling explaining the self-similar nature of the solution. Numerical models for the one-dimensional model were developed using the finite difference [Eggers and Dupont, “Drop formation in a one-dimensional approximation of the Navier–Stokes equation,” J. Fluid Mech. 262, 205–221 (1994)] and finite element method [Ambravaneswaran et al., “Drop formation from a capillary tube: Comparison of one-dimensional and two-dimensional analyses and occurrence of satellite drops,” Phys. Fluids 14, 2606–2621 (2002)]. The focus of this study is to provide a robust computational model for one-dimensional axisymmetric droplet formation using the Portable, Extensible Toolkit for Scientific Computation. The code is verified using the Method of Manufactured Solutions and validated using previous experimental studies done by Zhang and Basaran [“An experimental study of dynamics of drop formation,” Phys. Fluids 7, 1184–1203 (1995)]. The present model is used for simulating pendant drops of water, glycerol, and paraffin wax, with an aspiration of extending the application to simulate more complex pinch-off phenomena.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Pauli transfer matrix direct reconstruction: channel characterization without full process tomography
Abstract We present a tomographic protocol for the characterization of multiqubit quantum channels. We discuss a specific class of input states, for which the set of Pauli measurements at the output of the channel directly relates to its Pauli transfer matrix components. We compare our results to those of standard quantum process tomography, showing an exponential reduction in the number of different experimental configurations required by a single matrix element extraction, while keeping the same number of shots. This paves the way for more efficient experimental implementations, whenever a selective knowledge of the Pauli transfer matrix is needed. We provide several examples and simulations.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Benchmarking Information Scrambling
Information scrambling refers to the rapid spreading of initially localized information over an entire system, via the generation of global entanglement. This effect is usually detected by measuring a temporal decay of the out-of-time order correlators. However, in experiments, decays of these correlators suffer from fake positive signals from various sources, e.g., decoherence due to inevitable couplings to the environment, or errors that cause mismatches between the purported forward and backward evolutions. Here, in this Letter, we provide a simple and robust approach to single out the effect of genuine scrambling. This allows us to benchmark the scrambling process by quantifying the degree of the scrambling from the noisy backgrounds. We also demonstrate our protocol with simulations on IBM cloud-based quantum computers.
97 MATHEMATICS AND COMPUTING↗
Optimized Lie–Trotter–Suzuki decompositions for two and three non-commuting terms
Lie–Trotter–Suzuki decompositions are an efficient way to approximate operator exponentials exp ( t H ) when H is a sum of n (non-commuting) terms which, individually, can be exponentiated easily. They are employed in time-evolution algorithms for tensor network states, digital quantum simulation protocols, path integral methods like quantum Monte Carlo, and splitting methods for symplectic integrators in classical Hamiltonian systems. Here, we provide optimized decompositions up to order t 6 . The leading error term is expanded in nested commutators (Hall bases) and we minimize the 1-norm of the coefficients. For n = 2 terms, several of the optima we find are close to those in McLachlan (1995). Generally, our results substantially improve over unoptimized decompositions by Forest, Ruth, Yoshida, and Suzuki. We explain why these decompositions are sufficient to efficiently simulate any one- or two-dimensional lattice model with finite-range interactions. This follows by solving a partitioning problem for the interaction graph.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer
Proton-coupled electron transfer (PCET) plays an essential role in a wide range of electrocatalytic processes. Here, a vast array of theoretical and computational methods have been developed to study electrochemical PCET. These methods can be used to calculate redox potentials and pKa values for molecular electrocatalysts, proton-coupled redox potentials and bond dissociation free energies for PCET at metal and semiconductor interfaces, and reorganization energies associated with electrochemical PCET. Periodic density functional theory can also be used to compute PCET activation energies and perform molecular dynamics simulations of electrochemical interfaces. Various approaches for maintaining a constant electrode potential in electronic structure calculations and modeling complex interactions in the electric double layer (EDL) have been developed. Theoretical formulations for both homogeneous and heterogeneous electrochemical PCET spanning the adiabatic, nonadiabatic, and solvent-controlled regimes have been developed and provide analytical expressions for the rate constants and current densities as functions of applied potential. The quantum mechanical treatment of the proton and inclusion of excited vibronic states have been shown to be critical for describing experimental data, such as Tafel slopes and potential dependent kinetic isotope effects. The calculated rate constants can be used as input to microkinetic models and voltammogram simulations to elucidate complex electrocatalytic processes.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
New scaling law for turbulent boundary layers with high surface mass transfer
A fundamental understanding of the phenomena occurring in the turbulent boundary layer in the presence of surface blowing is limited, and considerable disagreements persist even in describing primary quantities, such as the boundary layer profile. The theories based on the linear boundary layer equations show that the thickness of the sublayer increases in the presence of surface blowing; therefore, the viscous sublayer and law of the wall modify. In this study, direct numerical simulations (DNS) of turbulent boundary layers with uniform surface mass transfers are carried out in order to scale the velocity profile. Emphasis is placed on moderate to high mass transfer rates, which are relevant to the most common hybrid rockets configuration. DNS data are used to establish a functional law of the wall and a law of wake by means of the relation between the wall shear stress and surface mass transfer. Analysis of the mean kinetic energy budget shows that the magnitude of turbulent kinetic energy increases by surface mass transfer, and the production rate extends significantly in the inner layer as the injection rate increases. DNS data of various surface blowing are used to complete the closure of turbulence kinetic energy equation and develop an eddy viscosity model. The predicted turbulent kinetic energy and eddy viscosity agree with DNS data for moderate to high blowing rates.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
A Chemist’s Guide to Solid-State Qubits: Diamond Color Centers as Embedded Vacancy-Centered Molecules
Diamond point defects or color centers are at the crux of solid-state quantum technology applications, from computing to sensing. Modeling molecular qubits has advanced by leaps and bounds mainly due to the advanced quantum mechanical (QM) tools in the arsenal of quantum chemists for modeling (isolated) molecular systems, which should be easily translatable for analogous systems in the solid state. Here, we simulate a series of diamond defects: a carbon vacancy (V C ) and second row substitutions that are adjacent to a V C or D C V C , with D = B, N, and O, to evaluate their magnetic and optical properties. We applied molecular orbital principles, an embedded cluster method, and a multiconfigurational QM theory to computationally characterize the above-mentioned defects for a multitude of spin, charge, and excited states. Our computational approach delivered high-quality QM insights that compare well with experiments. Furthermore, with this framework, we confirm the spin-triplets B C V C – and O C V C 0 to be analogous to N C V C – , with calculated bright transitions that respectively correspond to UV (3.80 eV) and blue (2.65 eV) light absorption and emission lifetimes (τ) of 2.3 and 5.6 ns, which are higher in energy and more short-lived (and thus brighter) than that for N C V C – : green (2.26 eV), τ = 9.5 ns.
Martirez, John Mark P. [Princeton Plasma Physics L↗
Ultranarrow bright single-photon emitters in diamond with strong broadband phonon decoupling
Single-photon emitters are fundamental building blocks for quantum information processing, communication and sensing. However, unwanted interactions with bulk phonons in their host environment strongly limit their coherence and controllability. We report single color centers in nanodiamonds that are strongly and comprehensively decoupled from the bulk phononic environment. The color centers feature record-narrow linewidths down to 0.3 nm at room temperature and stable, bright emission, exceeding 10 Mcps in saturation. Notably, the bulk phonon sideband is almost entirely suppressed, revealing the presence of a single localized vibrational mode outside the diamond phonon band. Our observations and simulations point towards a unique mechanism for phonon decoupling in common wide-gap materials, based on a strongly radiative orbital transition coupled to a localized vibrational mode. The new color center enables qualitatively higher performance for applications in quantum networks and nanoscale sensing, and the exploration of new physical resources associated with vibrational states.
Sahoo, Swetapadma [ORNL]↗
Boundary-consistent B-spline filtering schemes and application to high-fidelity simulations of turbulence
A filtering operation, based on B-spline discretizations, is introduced to target weakly growing mesh-scale oscillations that can arise in high-fidelity turbulence simulations. This is a spectral regularization that can be described using the singular values of a banded matrix operator, with the filtering strength set by a scalar- or vector-valued penalty parameter. The penalty parameter can be specified though it can also be advantageously selected to minimize the generalized cross validation (GCV) measure of distance between the pre- and post-filtered solutions. Efficient algorithms are developed to compute both the scalar and vector penalty parameters. The B-spline filter has a sharper localization to high-wavenumber than compact or explicit filters of the same stencil width and is demonstrated for solutions of the Burgers' equation, decaying Burgers' turbulence, and compressible Navier–Stokes turbulent channel flow. Furthermore, these simulations confirm the scheme's numerical stability and ability to narrowly target the high wavenumber components of numerical solutions. An advantage over finite-difference filters is that these B-spline filters are stable on bounded domains and even preserve formal order of accuracy.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗