26,125 research outputs found
A general second order complete active space self-consistent-field solver for large-scale systems
We present a new second order complete active space self-consistent field
implementation to converge wavefunctions for both large active spaces and large
atomic orbital (AO) bases. Our algorithm decouples the active space
wavefunction solver from the orbital optimization in the microiterations, and
thus may be easily combined with various modern active space solvers. We also
introduce efficient approximate orbital gradient and Hessian updates, and step
size determination. We demonstrate its capabilities by calculating the
low-lying states of the Fe(\Roman{2})-porphine complex with modest resources
using a density matrix renormalization group solver in a CAS(22,27) active
space and a 3000 AO basis
A disturbance based control/structure design algorithm
Some authors take a classical approach to the simultaneous structure/control optimization by attempting to simultaneously minimize the weighted sum of the total mass and a quadratic form, subject to all of the structural and control constraints. Here, the optimization will be based on the dynamic response of a structure to an external unknown stochastic disturbance environment. Such a response to excitation approach is common to both the structural and control design phases, and hence represents a more natural control/structure optimization strategy than relying on artificial and vague control penalties. The design objective is to find the structure and controller of minimum mass such that all the prescribed constraints are satisfied. Two alternative solution algorithms are presented which have been applied to this problem. Each algorithm handles the optimization strategy and the imposition of the nonlinear constraints in a different manner. Two controller methodologies, and their effect on the solution algorithm, will be considered. These are full state feedback and direct output feedback, although the problem formulation is not restricted solely to these forms of controller. In fact, although full state feedback is a popular choice among researchers in this field (for reasons that will become apparent), its practical application is severely limited. The controller/structure interaction is inserted by the imposition of appropriate closed-loop constraints, such as closed-loop output response and control effort constraints. Numerical results will be obtained for a representative flexible structure model to illustrate the effectiveness of the solution algorithms
Optimal low-rank approximations of Bayesian linear inverse problems
In the Bayesian approach to inverse problems, data are often informative,
relative to the prior, only on a low-dimensional subspace of the parameter
space. Significant computational savings can be achieved by using this subspace
to characterize and approximate the posterior distribution of the parameters.
We first investigate approximation of the posterior covariance matrix as a
low-rank update of the prior covariance matrix. We prove optimality of a
particular update, based on the leading eigendirections of the matrix pencil
defined by the Hessian of the negative log-likelihood and the prior precision,
for a broad class of loss functions. This class includes the F\"{o}rstner
metric for symmetric positive definite matrices, as well as the
Kullback-Leibler divergence and the Hellinger distance between the associated
distributions. We also propose two fast approximations of the posterior mean
and prove their optimality with respect to a weighted Bayes risk under
squared-error loss. These approximations are deployed in an offline-online
manner, where a more costly but data-independent offline calculation is
followed by fast online evaluations. As a result, these approximations are
particularly useful when repeated posterior mean evaluations are required for
multiple data sets. We demonstrate our theoretical results with several
numerical examples, including high-dimensional X-ray tomography and an inverse
heat conduction problem. In both of these examples, the intrinsic
low-dimensional structure of the inference problem can be exploited while
producing results that are essentially indistinguishable from solutions
computed in the full space
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