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At least 91 records · Page 5

Adaptive pruning-based optimization of parameterized quantum circuits

Abstract Variational hybrid quantum–classical algorithms are powerful tools to maximize the use of noisy intermediate-scale quantum devices. While past studies have developed powerful and expressive ansatze, their near-term applications have been limited by the difficulty of optimizing in the vast parameter space. In this work, we propose a heuristic optimization strategy for such ansatze used in variational quantum algorithms, which we call ‘parameter-efficient circuit training (PECT)’. Instead of optimizing all of the ansatz parameters at once, PECT launches a sequence of variational algorithms, in which each iteration of the algorithm activates and optimizes a subset of the total parameter set. To update the parameter subset between iterations, we adapt the Dynamic Sparse Reparameterization scheme which was originally proposed for training deep convolutional neural networks. We demonstrate PECT for the Variational Quantum Eigensolver, in which we benchmark unitary coupled-cluster ansatze including UCCSD and k -UpCCGSD, as well as the Low-Depth Circuit Ansatz (LDCA), to estimate ground state energies of molecular systems. We additionally use a layerwise variant of PECT to optimize a hardware-efficient circuit for the Sycamore processor to estimate the ground state energy densities of the one-dimensional Fermi-Hubbard model. From our numerical data, we find that PECT can enable optimizations of certain ansatze that were previously difficult to converge and more generally can improve the performance of variational algorithms by reducing the optimization runtime and/or the depth of circuits that encode the solution candidate(s).

Physics↗

ThickBrick: optimal event selection and categorization in high energy physics. Part I. Signal discovery

We provide a prescription called ThickBrick to train optimal machine-learning-based event selectors and categorizers that maximize the statistical significance of a potential signal excess in high energy physics (HEP) experiments, as quantified by any of six different performance measures. For analyses where the signal search is performed in the distribution of some event variables, our prescription ensures that only the information complementary to those event variables is used in event selection and categorization. This eliminates a major misalignment with the physics goals of the analysis (maximizing the significance of an excess) that exists in the training of typical ML-based event selectors and categorizers. In addition, this decorrelation of event selectors from the relevant event variables prevents the background distribution from becoming peaked in the signal region as a result of event selection, thereby ameliorating the challenges imposed on signal searches by systematic uncertainties. Our event selectors (categorizers) use the output of machine-learning-based classifiers as input and apply optimal selection cutoffs (categorization thresholds) that are functions of the event variables being analyzed, as opposed to flat cutoffs (thresholds). These optimal cutoffs and thresholds are learned iteratively, using a novel approach with connections to Lloyd’s k-means clustering algorithm. We provide a public, Python implementation of our prescription, also called ThickBrick, along with usage examples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Practical jet flavour through NNLO

Abstract An infrared and collinear (IRC) safe definition of the partonic flavour of a jet is vital for precision predictions of quantum chromodynamics at colliders. Jet flavour definitions have been presented in the literature, but they are typically defined through modification of the jet algorithm to be sensitive to partonic flavour at every stage of the clustering. While this does ensure that the sum of flavours in a jet is IRC safe, a flavour-sensitive clustering procedure is difficult to apply to realistic data. We introduce a distinct and novel approach to jet flavour that can be applied to a collection of partons defined by any algorithm. Our definition of jet flavour is the sum of flavours of all partons that remain after Soft Drop grooming, reclustered with the "Image missing" <#comment/> algorithm. We prove that this prescription is IRC safe through next-to-next-to-leading order (NNLO), and so can interface with the most precise fixed-order calculations for jets available at present. We validate the IRC safety of this definition with numeric fixed-order codes and further show that jet flavour with Soft Drop reclustered with a generalised $$k_T$$ k T algorithm fails to be IRC safe at NNLO.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Measurement of the double-differential inclusive jet cross section in proton–proton collisions at $\sqrt{s} = 13\,\text {TeV} $

A measurement of the double-differential inclusive jet cross section as a function of jet transverse momentum $p_{\mathrm {T}} $ and absolute jet rapidity $|y |$ is presented. The analysis is based on proton–proton collisions collected by the CMS experiment at the LHC at a centre-of-mass energy of 13 $\,\text {TeV}$ . The data samples correspond to integrated luminosities of 71 and 44 $\,\text {pb}^\text {-1}$ for $|y |<3$ and $3.2<|y |<4.7$ , respectively. Jets are reconstructed with the anti- $k_{\mathrm {t}} $ clustering algorithm for two jet sizes, R, of 0.7 and 0.4, in a phase space region covering jet $p_{\mathrm {T}} $ up to 2 $\,\text {TeV}$ and jet rapidity up to $|y |$ = 4.7. Predictions of perturbative quantum chromodynamics at next-to-leading order precision, complemented with electroweak and nonperturbative corrections, are used to compute the absolute scale and the shape of the inclusive jet cross section. The cross section difference in R, when going to a smaller jet size of 0.4, is best described by Monte Carlo event generators with next-to-leading order predictions matched to parton showering, hadronisation, and multiparton interactions. In the phase space accessible with the new data, this measurement provides a first indication that jet physics is as well understood at $\sqrt{s}=13\,\text {TeV} $ as at smaller centre-of-mass energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction

Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics, we propose a novel form of the CC(P; Q) theory in which the stochastic Quantum Monte Carlo propagations, used to identify dominant higher-than-doubly excited determinants, are replaced by the selected configuration interaction (CI) approach using the perturbative selection made iteratively (CIPSI) algorithm. The advantages of the resulting CIPSI-driven CC(P; Q) methodology are illustrated by a few molecular examples, including the dissociation of F 2 and the automerization of cyclobutadiene, where we recover the electronic energies corresponding to the CC calculations with a full treatment of singles, doubles, and triples based on the information extracted from compact CI wave functions originating from relatively inexpensive Hamiltonian diagonalizations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Studying the hadron structure with PANDA and CLAS using machine learning techniques

The hadron spectroscopy and structure are currently very active fields of research to study the non-perturbative regime of quantum chronodynamics. The first one studies the complex structure of excited hadrons by looking at their decay products, while the latter uses lepton scattering on nucleons. Both methods require reconstruction algorithms with great efficiency and good particle identification and background rejection rates. This work aims to provide these by either improving the existing methods or developing new ones. The first part of this document presents a feasibility study of a predicted hybrid charmonium state for the PANDA experiment. Lattice QCD calculations predict the ground state hybrid charmonium to be a spin exotic with quantum numbers of JP C = 1?+ at a mass of around 4.3 GeV with a width to be around 20 MeV. A machine learning based data analysis scheme is proposed to further improve the signal efficiency and the background reduction, alongside with improvements of the analysis software (PandaRoot), that are vital for this study. These improvements include a reworked clustering algorithm for the electromagnetic calorimeter (EMC) and an optimized monte carlo matching for neutral particles. The second part of this document is about studying the proton structure. A multidimensional study of the structure function ratio Fsin(?)LU /FUU has been performed for K±, based on the measurement of beam-spin asymmetries. It uses the high statistics data recorded with the CLAS12 spectrometer at Jefferson Laboratory. Fsin(?)LU is a twist-3 quantity that provides information about the quark gluon correlations in the proton. This document will present for the first time a simultaneous analysis of two kaon channels over a large kinematic range of z, xB , PT and Q2 with virtualities Q2 ranging from 1 GeV2 up to 8 GeV2 using machine learning techniques for improved particle identification.

Kripko, Aron↗

Scalable semidefinite programming approach to variational embedding for quantum many-body problems

In quantum embedding theories, a quantum many-body system is divided into localized clusters of sites which are treated with an accurate ‘high-level’ theory and glued together self-consistently by a less accurate ‘low-level’ theory at the global scale. The recently introduced variational embedding approach for quantum many-body problems combines the insights of semidefinite relaxation and quantum embedding theory to provide a lower bound on the ground-state energy that improves as the cluster size is increased. The variational embedding method is formulated as a semidefinite program (SDP), which can suffer from poor computational scaling when treated with black-box solvers. Here, we exploit the interpretation of this SDP as an embedding method to develop an algorithm which alternates parallelizable local updates of the high-level quantities with updates that enforce the low-level global constraints. Moreover, we show how translation invariance in lattice systems can be exploited to reduce the complexity of projecting a key matrix to the positive semidefinite cone.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Atomic, electronic, and magnetic properties of bimetallic ZrCo clusters: A first-principles study

Here, we report the atomic, electronic, and magnetic structures of small Zr{sub m}Co{sub n} (m + n = 2, 4, 6, and 8) alloy clusters based on spin-polarized density functional theory under the plane wave based pseudo-potential approach. The ground state geometry and other low-lying stable isomers of each cluster have been identified using the cascade genetic algorithm scheme. On the basis of the relative energy, it is found that Zr{sub 2}Co{sub 2} (for tetramer), Zr{sub 3}Co{sub 3} (for hexamer), and Zr{sub 4}Co{sub 4} (for octamer) are the most stable isomers than others. In order to underscore the hydrogen storage capacity of these small clusters, the hydrogen adsorption on the stable Zr{sub m}Co{sub n} (m + n = 2, 4, 6, and 8) clusters has also been studied. The electronic structures of Zr{sub m}Co{sub n} clusters with and without adsorbed hydrogen are described in terms of density of states spectra and charge density contours.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Theoretical study of the HCS + –H 2 van der Waals complex: potential energy surface, rovibrational bound states, and rotationally inelastic collisional cross sections

An accurate ground-state intermolecular potential energy surface (PES) was calculated for the HCS + –H 2 complex. The surface was constructed from 3023 ab initio energies, computed with explicitly correlated coupled-cluster theory, CCSD(T)-F12b, with extrapolation to the complete basis set limit (VTZ-F12/VQZ-F12). The new 4D PES was used to compute rovibrational energies, rota- tional constants, and close-coupling quantum scattering calculations at low collision energies. A symmetry-adapted Lanczos algorithm was used to variationally compute the low-lying rovibrational bound states. Rotational constants for states of two isomers were determined from the energy levels and reported in hopes of motivating experiments. The rotationally inelastic state-to-state cross sections of HCS + by collision with para- and ortho-H 2 were computed and compared, and trends and propensities are discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗

Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations

For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals is optimized and independent of the basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in quantum computing such as select configuration interaction (CI) and coupled cluster (CC) methods, it is necessary to have a virtual space that is able to capture a significant amount of electron-electron correlation in the system. The virtual orbitals in a pseudopotential plane-wave Hartree–Fock calculation, because of Coulomb repulsion, are often scattering states that interact very weakly with the filled orbitals. As a result, very little correlation energy is captured from them. The use of virtual spaces derived from the one-electron operators has also been tried, and while some correlations are captured, the amount is quite low. To overcome these limitations, we have been developing new classes of algorithms to define virtual spaces by optimizing orbitals from small pairwise CI Hamiltonians, which we term as correlation optimized virtual orbitals with the abbreviation COVOs. With these procedures, we have been able to derive virtual spaces, containing only a few orbitals, which are able to capture a significant amount of correlation. The focus in this manuscript is on using these derived basis sets to target full CI (FCI) quality results for H2 on near-term quantum computers. However, the initial results for this approach were promising. We were able to obtain good agreement with FCI/cc-pVTZ results for this system with just 4 virtual orbitals, using both FCI and quantum simulations. The quality of the results using COVOs suggests that it may be possible to use them in other many-body approaches, including coupled cluster and Møller–Plesset perturbation theories, and open up the door to many-body calculations for pseudopotential plane-wave basis set methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Error controlling of the combined Cluster-Expansion and Wang–Landau Monte-Carlo method and its application to FeCo

Simulating order–disorder phase transitions in magnetic materials requires the accurate treatment of both the atomic and magnetic interactions, which span a vast configuration space. Taking FeCo as a prototype system, we demonstrate that this can be accurately and efficiently addressed by the combined Cluster-Expansion method and Wang–Landau algorithm. All involved key parameters in this method are carefully tested. Based on these tests, error controlling approaches are also developed. Furthermore our method is readily applicable to the study of similar second-order phase transitions in other binary and multi-component systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms

Here, we discuss the extension of the recently introduced subsystem embedding subalgebra coupled cluster (SES-CC) formalism to unitary CC formalisms. In analogy to the standard single-reference SES-CC formalism, its unitary CC extension allows one to include the dynamical (outside the active space) correlation effects in an SES induced complete active space (CAS) effective Hamiltonian. In contrast to the standard single-reference SES-CC theory, the unitary CC approach results in a Hermitian form of the effective Hamiltonian. Additionally, for the double unitary CC (DUCC) formalism, the corresponding CAS eigenvalue problem provides a rigorous separation of external cluster amplitudes that describe dynamical correlation effects—used to define the effective Hamiltonian—from those corresponding to the internal (inside the active space) excitations that define the components of eigenvectors associated with the energy of the entire system. The proposed formalism can be viewed as an efficient way of downfolding many-electron Hamiltonian to the low-energy model represented by a particular choice of CAS. In principle, this technique can be extended to any type of CAS representing an arbitrary energy window of a quantum system. The Hermitian character of low-dimensional effective Hamiltonians makes them an ideal target for several types of full configuration interaction type eigensolvers. As an example, we also discuss the algebraic form of the perturbative expansions of the effective DUCC Hamiltonians corresponding to composite unitary CC theories and discuss possible algorithms for hybrid classical and quantum computing. Given growing interest in quantum computing, we provide energies for H 2 and Be systems obtained with the quantum phase estimator algorithm available in the Quantum Development Kit for the approximate DUCC Hamiltonians.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modeling of wave processes in blocky media with porous and fluid-saturated interlayers

The wave processes in blocky media are analyzed by applying different mathematical models, wherein the elastic blocks interact with each other via pliant interlayers with the complex mechanical properties. Four versions of constitutive equations are considered. In the first version, an elastic interaction between the blocks is simulated within the framework of linear elasticity theory, and the model of elastic–plastic interlayers is constructed to take into account the appearance of irreversible deformation of interlayers at short time intervals. In the second one, the effects of viscoelastic shear in the interblock interlayers are taken into the consideration using the Poynting–Thomson rheological scheme. In the third option, the model of an elastic porous material is used in the interlayers, where the pores collapse if an abrupt compressive stress is applied. In the fourth case, the model of a fluid-saturated material with open pores is examined based on Biot's equations. The collapse of pores is modeled by the generalized rheological approach, wherein the mechanical properties of a material are simulated using four rheological elements. Three of them are the traditional elastic, viscous and plastic elements, the fourth element is the so-called rigid contact, which is used to describe the behavior of materials with the different resistance to tension and compression. It was shown that the thermodynamically consistent model is provided, which means that the energy balance equation is fulfilled for an entire blocky structure, where the kinetic and potential energy of the system is the sum of the kinetic and potential energies of the blocks and interlayers. Under numerical implementation of the interlayers models, the dissipationless finite difference Ivanov's method was used. The splitting method by spatial variables in the combination with the Godunov gap decay scheme was applied in the blocks. As a result, robust and stable computational algorithms are built and tested. Using MPI technology, the parallel software was designed for the modeling of wave processes in 2D setting. The numerical results are presented, discussed and future studies are outlined. - Highlights: • We model the propagation of waves in a blocky medium with compliant interlayers. • Models of porous and fluid saturated interlayers are proposed using Biot's approach. • A parallel computational algorithm is developed for supercomputers of cluster type. • Problems of instant rotation of central and boundary blocks are solved numerically. • Wave motions are compared in the cases of elastic and fluid-saturated interlayers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Three dimensional cluster analysis for atom probe tomography using Ripley’s K-function and machine learning

The size and structure of spatial molecular and atomic clustering can significantly impact material properties and is therefore important to accurately quantify. Ripley’s K-function (K(r)), a measure of spatial correlation, can be used to perform such quantification when the material system of interest can be represented as a marked point pattern. This work demonstrates how machine learning models based on K (r)-derived metrics can accurately estimate cluster size and intra-cluster density in simulated three dimensional (3D) point patterns containing spherical clusters of varying size; over 90% of model estimates for cluster size and intra-cluster density fall within 11% and 18% error of the true values, respectively. These K (r)-based size and density estimates are then applied to an experimental APT reconstruction to characterize MgZn clusters in a 7000 series aluminum alloy. Here we find that the estimates are more accurate, consistent, and robust to user interaction than estimates from the popular maximum separation algorithm. Using K (r) and machine learning to measure clustering is an accurate and repeatable way to quantify this important material attribute.

36 MATERIALS SCIENCE↗

NASA Tech Briefs, June 2008

Topics covered include: Charge-Control Unit for Testing Lithium-Ion Cells; Measuring Positions of Objects Using Two or More Cameras; Lidar System for Airborne Measurement of Clouds and Aerosols; Radiation-Insensitive Inverse Majority Gates; Reduced-Order Kalman Filtering for Processing Relative Measurements; Spaceborne Processor Array; Instrumentation System Diagnoses a Thermocouple; Chromatic Modulator for a High-Resolution CCD or APS; Commercial Product Activation Using RFID; Cup Cylindrical Waveguide Antenna; Aerobraking Maneuver (ABM) Report Generator; ABM Drag_Pass Report Generator; Transformation of OODT CAS to Perform Larger Tasks; Visualization Component of Vehicle Health Decision Support System; Mars Reconnaissance Orbiter Uplink Analysis Tool; Problem Reporting System; G-Guidance Interface Design for Small Body Mission Simulation; DSN Scheduling Engine; Replacement Sequence of Events Generator; Force-Control Algorithm for Surface Sampling; Tool for Merging Proposals Into DSN Schedules; Micromachined Slits for Imaging Spectrometers; Fabricating Nanodots Using Lift-Off of a Nanopore Template; Making Complex Electrically Conductive Patterns on Cloth; Special Polymer/Carbon Composite Films for Detecting SO2; Nickel-Based Superalloy Resists Embrittlement by Hydrogen; Chemical Passivation of Li+-Conducting Solid Electrolytes; Organic/Inorganic Polymeric Composites for Heat-Transfer Reduction; Composite Cathodes for Dual-Rate Li-Ion Batteries; Improved Descent-Rate Limiting Mechanism; Alignment-Insensitive Lower-Cost Telescope Architecture; Micro-Resistojet for Small Satellites; Using Piezoelectric Devices to Transmit Power through Walls; Miniature Latching Valve; Apparatus for Sampling Surface Contamination; Novel Species of Non-Spore-Forming Bacteria; Chamber for Aerosol Deposition of Bioparticles; Hyperspectral Sun Photometer for Atmospheric Characterization and Vicarious Calibrations; Dynamic Stability and Gravitational Balancing of Multiple Extended Bodies; Simulation of Stochastic Processes by Coupled ODE-PDE; Cluster Inter-Spacecraft Communications; Genetic Algorithm Optimizes Q-LAW Control Parameters; Low-Impact Mating System for Docking Spacecraft; Non-Destructive Evaluation of Materials via Ultraviolet Spectroscopy; Gold-on-Polymer-Based Sensing Films for Detection of Organic and Inorganic Analytes in the Air; and Quantum-Inspired Maximizer.

Source record↗

Lieb-Liniger-like model of quantum solvation in CO-{sup 4}He{sub N} clusters

Small {sup 4}He clusters doped with various molecules allow for the study of “quantum solvation” as a function of cluster size. A peculiarity of quantum solvation is that, as the number of {sup 4}He atoms is increased from N = 1, the solvent appears to decouple from the molecule which, in turn, appears to undergo free rotation. This is generally taken to signify the onset of “microscopic superfluidity.” Currently, little is known about the quantum mechanics of the decoupling mechanism, mainly because the system is a quantum (N + 1)-body problem in three dimensions which makes computations difficult. Here, a one-dimensional model is studied in which the {sup 4}He atoms are confined to revolve on a ring and encircle a rotating CO molecule. The Lanczos algorithm is used to investigate the eigenvalue spectrum as the number of {sup 4}He atoms is varied. Substantial solvent decoupling is observed for as few as N = 5 {sup 4}He atoms. Examination of the Hamiltonian matrix, which has an almost block diagonal structure, reveals increasingly weak inter-block (solvent-molecule) coupling as the number of {sup 4}He atoms is increased. In the absence of a dopant molecule the system is similar to a Lieb-Liniger (LL) gas and we find a relatively rapid transition to the LL limit as N is increased. In essence, the molecule initially—for very small N—provides a central, if relatively weak, attraction to organize the cluster; as more {sup 4}He atoms are added, the repulsive interactions between the identical bosons start to dominate as the solvation ring (shell) becomes more crowded which causes the molecule to start to decouple. For low N, the molecule pins the atoms in place relative to itself; as N increases the atom-atom repulsion starts to dominate the Hamiltonian and the molecule decouples. We conclude that, while the notion of superfluidity is a useful and correct description of the decoupling process, a molecular viewpoint provides complementary insights into the quantum mechanism of the transition from a molecular cluster to a quantum solvated molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Metals and Quantum Materials with Spin-orbit Interactions by Quantum Monte Carlo methods

The key goals of this project were as follows: 1) Analysis and benchmarks of electron correlation effects recovered in the fixed-node approximation that is inherent to quantum Monte Carlo (QMC) method as applied to metallic states; 2) development of new algorithms for electron spin-degrees of freedom to be treated as explicit quantum variables; 3) designing electronic structure QMC algorithm for efficient evaluation of spin-orbit effects in systems with heavy atoms; 4) adapting the algorithm to complex wave functions and developing corresponding fixed-phase approximation; 5) design and testing of algorithm for valence-only non-local spin-orbit operators; 6) analysis of fixed-node vs fixed-phase errors and their comparisons. The key accomplishments: i) We carried out a systematic study of Li systems by the fixed-node diffusion Monte Carlo method. This involved Li atom, molecule, cluster and solid calculated by the full range of QMC methods including fixed-node QMC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗