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At least 19 records

Kernel polynomial method for linear spin wave theory

Calculating dynamical spin correlations is essential for matching model magnetic exchange Hamiltonians to momentum-resolved spectroscopic measurements. A major numerical bottleneck is the diagonalization of the dynamical matrix, especially in systems with large magnetic unit cells, such as those with incommensurate magnetic structures or quenched disorder. In this paper, we demonstrate an efficient scheme based on the kernel polynomial method for calculating dynamical correlations of relevance to inelastic neutron scattering experiments. This method reduces the scaling of numerical cost from cubic to linear in the magnetic unit cell size.

97 MATHEMATICS AND COMPUTING↗

Complex envelope Faber polynomial method for the solution of Maxwell’s equations

A complex envelope approach for the numerical solution of Maxwell’s equations based on Faber polynomial expansions is investigated. The Faber polynomial expansion used for the approximation of the exponential time propagator offers a highly accurate and efficient calculation while allowing the application of large time steps. The complex envelope approach incorporates only the envelope around a carrier frequency. This is especially beneficial when bandlimited source field distributions are investigated as it is the case for many applications from terahertz technology or photonics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The optimization of convergence for Chebyshev polynomial methods in an unbounded domain

Grosch and Orszag (1977) have performed a numerical analysis of the problem of solving differential equations in a semiinfinite or infinite domain using Chebyshev polynomials. The principal limitation of the conducted study was that it was entirely empirical. Various differential equations were solved in different ways and the numbers were compared. The present investigation has the objective to extend the studies conducted by Grosch and Orszag by deriving asymptotic approximations to the Chebyshev coefficients of simple model functions. This approach makes it possible to conduct more systematic comparisons of different methods, extend the range of comparisons, and, perhaps most important, give simple analytic formulas for choosing the optimum domain size or mapping parameter L for various situations.

Boyd, J. P.↗

The Legendre Polynomial Axial Expansion Method

This work presents a new formulation of the axial expansion transport method explicitly using Legendre polynomials for arbitrarily high-order expansions. This new formulation also features an alternative method of axial leakage calculation to allow for nonextruded flat source region meshes. This alternative axial leakage is introduced alongside a balance equation requirement to ensure that neutron balance is preserved in the coarse mesh for a given axial leakage formulation, which allows for effective coarse mesh finite difference acceleration. A matrix exponential table method is derived to allow for fast computations of arbitrarily high-order matrix exponentials for this work and precludes the need for further research into matrix exponential calculations for this method. Numerical results are presented that demonstrate the stability of the axial expansion method in systems with voidlike regions, showcase the speedup from matrix exponential tables, and investigate the axial convergence of the method in terms of both expansion order and mesh size.

Herring, Nicholas↗

Vibrational levels of a generalized Morse potential

A Generalized Morse Potential (GMP) is an extension of the Morse Potential (MP) with an additional exponential term and an additional parameter that compensate for MP’s erroneous behavior in the long range part of the interaction potential. Because of the additional term and parameter, the vibrational levels of the GMP cannot be solved analytically, unlike the case for the MP. We present several numerical approaches for solving the vibrational problem of the GMP based on Galerkin methods, namely, the Laguerre Polynomial Method (LPM), the Symmetrized LPM, and the Polynomial Expansion Method (PEM), and apply them to the vibrational levels of the homonuclear diatomic molecules B 2 , O 2 , and F 2 , for which high level theoretical near full configuration interaction (CI) electronic ground state potential energy surfaces and experimentally measured vibrational levels have been reported. Overall, the LPM produces vibrational states for the GMP that are converged to within spectroscopic accuracy of 0.01 cm –1 in between 1 and 2 orders of magnitude faster and with much fewer basis functions/grid points than the Colbert–Miller Discrete Variable Representation (CN-DVR) method for the three homonuclear diatomic molecules examined in this study.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Efficient Unitary Designs from Random Sums and Permutations

A unitary k-design is an ensemble of unitaries that matches the first k moments of the Haar measure. In this work, we provide two efficient constructions of k-designs on n-qubits using new random matrix theory techniques. Our first construction is based on exponentiating sums of random i.i.d. Hermitian matrices and uses O(k2n2)-many gates. In the spirit of central limit theorems, we show that this random sum approximates the Gaussian Unitary Ensemble (GUE). We then show that the product of just two exponentiated GUE matrices is already approximately Haar random. Our second construction is based on products of exponentiated sums of random permutations and uses Õ(k poly (n)) many gates. The k dependence is optimal (up to polylogarithmic factors) and is inherited from the efficiency of existing k-wise independent permutations. Furthermore, replacing random permutations with quantum-secure pseudorandom permutations (PRPs), we also obtain a pseudorandom unitary (PRU) ensemble that is secure under nonadaptive queries. A central feature of both proofs is a new connection between the polynomial method in quantum query complexity and the large-dimension (N) expansion in random matrix theory. In particular, the first construction uses the polynomial method to control high moments of certain random matrix ensembles without requiring delicate Weingarten calculations. In doing so, we define and solve a moment problem on the unit circle, asking whether a finite number of equally weighted points can reproduce a given set of moments. In our second construction, the key step is to exhibit an orthonormal basis for irreducible representations of the partition algebra that has a low-degree large-N expansion. This allows us to show that the distinguishing probability is a low-degree rational polynomial of the dimension N.

algebra↗

On conjugate gradient type methods and polynomial preconditioners for a class of complex non-Hermitian matrices

Conjugate gradient type methods are considered for the solution of large linear systems Ax = b with complex coefficient matrices of the type A = T + i(sigma)I where T is Hermitian and sigma, a real scalar. Three different conjugate gradient type approaches with iterates defined by a minimal residual property, a Galerkin type condition, and an Euclidian error minimization, respectively, are investigated. In particular, numerically stable implementations based on the ideas behind Paige and Saunder's SYMMLQ and MINRES for real symmetric matrices are proposed. Error bounds for all three methods are derived. It is shown how the special shift structure of A can be preserved by using polynomial preconditioning. Results on the optimal choice of the polynomial preconditioner are given. Also, some numerical experiments for matrices arising from finite difference approximations to the complex Helmholtz equation are reported.

Freund, Roland↗

Polynomial interpolation methods for viscous flow calculations

Higher-order collocation procedures which result in block-tridiagonal matrix systems are derived from (1) Taylor series expansions and from (2) polynomial interpolation, and the relationships between the two formulations, called respectively Hermite and spline collocation, are investigated. A Hermite block-tridiagonal system for a nonuniform mesh is derived, and the Hermite approach is extended in order to develop a variable-mesh sixth-order block-tridiagonal procedure. It is shown that all results obtained by Hermite development can be recovered by appropriate spline polynomial interpolation. The additional boundary conditions required for these higher-order procedures are also given. Comparative solutions using second-order accurate finite difference and spline and Hermite formulations are presented for the boundary layer on a flat plate, boundary layers with uniform and variable mass transfer, and the viscous incompressible Navier-Stokes equations describing flow in a driven cavity.

Rubin, S. G.↗

Computing the QRPA level density with the finite amplitude method

Here, we describe a new algorithm to calculate the vibrational nuclear level density of an atomic nucleus. Fictitious perturbation operators that probe the response of the system are generated by drawing their matrix elements from some probability distribution function. We use the Finite Amplitude Method to explicitly compute the response for each such sample. With the help of the Kernel Polynomial Method, we build an estimator of the vibrational level density and provide the upper bound of the relative error in the limit of infinitely many random samples. The new algorithm can give accurate estimates of the vibrational level density. Since it is based on drawing multiple samples of perturbation operators, its computational implementation is naturally parallel and scales like the number of available processing units.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Solutions of some problems in applied mathematics using MACSYMA

Various Symbolic Manipulation Programs (SMP) were tested to check the functioning of their commands and suitability under various operating systems. Support systems for SMP were found to be relatively better than the one for MACSYMA. The graphics facilities for MACSYMA do not work as expected under the UNIX operating system. Not all commands for MACSYMA function as described in the manuals. Shape representation is a central issue in computer graphics and computer-aided design. Aside from appearance, there are other application dependent, desirable properties like continuity to certain order, symmetry, axis-independence, and variation-diminishing properties. Several shape representations are studied, which include the Osculatory Method, a Piecewise Cubic Polynomial Method using two different slope estimates, Piecewise Cubic Hermite Form, a method by Harry McLaughlin, and a Piecewise Bezier Method. They are applied to collected physical and chemical data. Relative merits and demerits of these methods are examined. Kinematics of a single link, non-dissipative robot arm is studied using MACSYMA. Lagranian is set-up and Lagrange's equations are derived. From there, Hamiltonian equations of motion are obtained. Equations suggest that bifurcation of solutions can occur, depending upon the value of a single parameter. Using the characteristic function W, the Hamilton-Jacobi equation is derived. It is shown that the H-J equation can be solved in closed form. Analytical solutions to the H-J equation are obtained.

Punjabi, Alkesh↗

Dynamic testing of a two-dimensional box truss beam

Testing to determine the effects of joint freeplay and pretensioning of diagonal members on the dynamic characteristics of a two-dimensional box truss beam was conducted. The test article was ten bays of planar truss suspended by long wires at each joint. Each bay measured 2 meters per side. Pins of varying size were used to simulate various joint freeplay conditions. Single-point random excitation was the primary method of test. The rational fraction polynomial method was used to extract modal characteristics from test data. A finite element model of the test article was generated from which modal characteristics were predicted. These were compared with those obtained from tests. With the exception of the fundamental mode, correlation of theoretical and experimental results was poor, caused by the resonant coupling of local truss member bending modes with global truss beam modes. This coupling introduced many modes in the frequency range of interest whose frequencies were sensitive to joint boundary conditions. It was concluded that local/global coupling must be avoided in the frequency range where accurate modal characteristics are required.

White, Charles W.↗

Meshless Local Petrov-Galerkin (MLPG) Method with Orthogonal Polynomials for Euler-Bernoulli Beam Problems

In this paper, the feasibility of orthogonal polynomials in the meshless local Petrov Galerkin method (MLPG) method is studied. The orthogonal polynomials, Chebyshev and Legendre polynomials, are used in this MLPG method as trial functions. The test functions used were power functions with smooth derivatives at their ends. The performance of these methods is studied by applying these methods to Euler-Bernoulli beam problems. The MLPG-Galerkin and Legendre methods passed all the patch tests for simple beam problems. Next the formulations are tested on complex beam problems such as beams with partial loadings and continuous beam problems. Problems with load discontinuities and additional supports require special attention. Near discontinuities, judicious choice of number of nodes and nodal placements are needed to obtain accurate deflections, slopes, moments and shear forces. As polynomial functions are used, the large number of nodes can create a transformation matrix that is ill-conditioned, resulting in problems with the inversion of the matrix. The conditioning worsens as the number of nodes are increased beyond 20. Quadruple precision was needed for models to obtain accurate solutions. Even with quadruple precision the accuracy of the method suffers as the number of nodes is increased beyond 20. This appears to be a drawback of the MLPG-Chebyshev and MLPG-Legendre methods.

Raju, Ivatury S.↗

Localization dynamics in a centrally coupled system

In systems in which interactions couple a central degree of freedom and a bath, one would expect signatures of the bath's phase to be reflected in the dynamics of the central degree of freedom. This has been recently explored in connection with many-body localized baths coupled with a central qubit or a single-cavity mode - systems with growing experimental relevance in various platforms. Such models also have an interesting connection with Floquet many-body localization via quantizing the external drive, although this has been relatively unexplored. Here we adapt the multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) method, a well-known tree tensor network algorithm, to numerically simulate the dynamics of a central degree of freedom, represented by a d-level system (qudit), coupled to a disordered interacting one-dimensional spin bath. ML-MCTDH allows us to reach ≈10 2 lattice sites, a far larger system size than what is feasible with exact diagonalization or kernel polynomial methods. From the intermediate time dynamics, we find a well-defined thermodynamic limit for the qudit dynamics upon appropriate rescaling of the system-bath coupling. The spin system shows similar scaling collapse in the Edward-Anderson spin-glass order parameter or entanglement entropy at relatively short times. At longer timescales, we see slow growth of the entanglement, which may arise from dephasing mechanisms in the localized system or long-range interactions mediated by the central degree of freedom. Similar signs of localization are shown to appear as well with unscaled system-bath coupling.

1-dimensional spin chains↗