10,965 research outputs found
Parallel eigensolvers in plane-wave Density Functional Theory
We consider the problem of parallelizing electronic structure computations in
plane-wave Density Functional Theory. Because of the limited scalability of
Fourier transforms, parallelism has to be found at the eigensolver level. We
show how a recently proposed algorithm based on Chebyshev polynomials can scale
into the tens of thousands of processors, outperforming block conjugate
gradient algorithms for large computations
Preconditioned Locally Harmonic Residual Method for Computing Interior Eigenpairs of Certain Classes of Hermitian Matrices
We propose a Preconditioned Locally Harmonic Residual (PLHR) method for
computing several interior eigenpairs of a generalized Hermitian eigenvalue
problem, without traditional spectral transformations, matrix factorizations,
or inversions. PLHR is based on a short-term recurrence, easily extended to a
block form, computing eigenpairs simultaneously. PLHR can take advantage of
Hermitian positive definite preconditioning, e.g., based on an approximate
inverse of an absolute value of a shifted matrix, introduced in [SISC, 35
(2013), pp. A696-A718]. Our numerical experiments demonstrate that PLHR is
efficient and robust for certain classes of large-scale interior eigenvalue
problems, involving Laplacian and Hamiltonian operators, especially if memory
requirements are tight
Underdetermined-order recursive least-squares adaptive filtering: The concept and algorithms
Published versio
Tomographic reconstruction algorithms using optoelectronic devices
During the last two decades, iterative computerized tomography (CT) algorithms, such as ART (Algebraic Reconstruction Technique) and SIRT (Simultaneous Iterative Reconstruction Technique), have been applied to the solution of overdetermined and underdetermined systems. These algorithms arrive at the least squares solution of normal equations. In theory, such algorithms converge to the minimum-norm solution when a system is underdetermined if there are no computational errors and the initial vector is chosen properly. In practice, computational errors may lead to failure to converge to a unique solution.;The dissertation introduces a method called the projection iterative reconstruction technique (PIRT) which differs from the other reconstruction algorithms used for solving underdetermined systems. Even though the differences between the method outlined in this dissertation and the algorithms proposed earlier are subtle, the proposed scheme guarantees convergence to a unique minimum-norm solution. Several acceleration techniques are discussed in the dissertation. Furthermore, the iterative algorithm can also be generalized and employed to solve other large and sparse linear systems
A spectral scheme for Kohn-Sham density functional theory of clusters
Starting from the observation that one of the most successful methods for
solving the Kohn-Sham equations for periodic systems -- the plane-wave method
-- is a spectral method based on eigenfunction expansion, we formulate a
spectral method designed towards solving the Kohn-Sham equations for clusters.
This allows for efficient calculation of the electronic structure of clusters
(and molecules) with high accuracy and systematic convergence properties
without the need for any artificial periodicity. The basis functions in this
method form a complete orthonormal set and are expressible in terms of
spherical harmonics and spherical Bessel functions. Computation of the occupied
eigenstates of the discretized Kohn-Sham Hamiltonian is carried out using a
combination of preconditioned block eigensolvers and Chebyshev polynomial
filter accelerated subspace iterations. Several algorithmic and computational
aspects of the method, including computation of the electrostatics terms and
parallelization are discussed. We have implemented these methods and algorithms
into an efficient and reliable package called ClusterES (Cluster Electronic
Structure). A variety of benchmark calculations employing local and non-local
pseudopotentials are carried out using our package and the results are compared
to the literature. Convergence properties of the basis set are discussed
through numerical examples. Computations involving large systems that contain
thousands of electrons are demonstrated to highlight the efficacy of our
methodology. The use of our method to study clusters with arbitrary point group
symmetries is briefly discussed.Comment: Manuscript submitted (with revisions) to Journal of Computational
Physic
Automatic alignment for three-dimensional tomographic reconstruction
In tomographic reconstruction, the goal is to reconstruct an unknown object
from a collection of line integrals. Given a complete sampling of such line
integrals for various angles and directions, explicit inverse formulas exist to
reconstruct the object. Given noisy and incomplete measurements, the inverse
problem is typically solved through a regularized least-squares approach. A
challenge for both approaches is that in practice the exact directions and
offsets of the x-rays are only known approximately due to, e.g. calibration
errors. Such errors lead to artifacts in the reconstructed image. In the case
of sufficient sampling and geometrically simple misalignment, the measurements
can be corrected by exploiting so-called consistency conditions. In other
cases, such conditions may not apply and we have to solve an additional inverse
problem to retrieve the angles and shifts. In this paper we propose a general
algorithmic framework for retrieving these parameters in conjunction with an
algebraic reconstruction technique. The proposed approach is illustrated by
numerical examples for both simulated data and an electron tomography dataset
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