Fast Computation of Fourier Integral Operators

We introduce a general purpose algorithm for rapidly computing certain types of oscillatory integrals which frequently arise in problems connected to wave propagation and general hyperbolic equations. The problem is to evaluate numerically a so-called Fourier integral operator (FIO) of the form $\int e^{2\pi i \Phi(x,\xi)} a(x,\xi) \hat{f}(\xi) \mathrm{d}\xi$ at points given on a Cartesian grid. Here, $\xi$ is a frequency variable, $\hat f(\xi)$ is the Fourier transform of the input $f$, $a(x,\xi)$ is an amplitude and $\Phi(x,\xi)$ is a phase function, which is typically as large as $|\xi|$; hence the integral is highly oscillatory at high frequencies. Because an FIO is a dense matrix, a naive matrix vector product with an input given on a Cartesian grid of size $N$ by $N$ would require $O(N^4)$ operations. This paper develops a new numerical algorithm which requires $O(N^{2.5} \log N)$ operations, and as low as $O(\sqrt{N})$ in storage space. It operates by localizing the integral over polar wedges with small angular aperture in the frequency plane. On each wedge, the algorithm factorizes the kernel $e^{2 \pi i \Phi(x,\xi)} a(x,\xi)$ into two components: 1) a diffeomorphism which is handled by means of a nonuniform FFT and 2) a residual factor which is handled by numerical separation of the spatial and frequency variables. The key to the complexity and accuracy estimates is that the separation rank of the residual kernel is \emph{provably independent of the problem size}. Several numerical examples demonstrate the efficiency and accuracy of the proposed methodology. We also discuss the potential of our ideas for various applications such as reflection seismology.Comment: 31 pages, 3 figure

Systematic calculation of molecular vibrational spectra through a complete Morse expansion

We propose an accurate and efficient method to compute vibrational spectra of molecules, based on exact diagonalization of an algebraically calculated matrix based on powers of Morse coordinate. The present work focuses on the 1D potential of diatomic molecules: as typical examples, we apply this method to the standard Lennard-Jones oscillator, and to the ab initio potential of the H2 molecule. Global cm-1 accuracy is exhibited through the H2 spectrum, obtained through the diagonalization of a 30 x 30 matrix. This theory is at the root of a new method to obtain globally accurate vibrational spectral data in the context of the multi-dimensional potential of polyatomic molecules, at an affordable computational cost.Comment: 30 pages including 6 figure

Kolmogorov widths and low-rank approximations of parametric elliptic PDEs

Kolmogorov $n$-widths and low-rank approximations are studied for families of elliptic diffusion PDEs parametrized by the diffusion coefficients. The decay of the $n$-widths can be controlled by that of the error achieved by best $n$-term approximations using polynomials in the parametric variable. However, we prove that in certain relevant instances where the diffusion coefficients are piecewise constant over a partition of the physical domain, the $n$-widths exhibit significantly faster decay. This, in turn, yields a theoretical justification of the fast convergence of reduced basis or POD methods when treating such parametric PDEs. Our results are confirmed by numerical experiments, which also reveal the influence of the partition geometry on the decay of the $n$-widths.Comment: 27 pages, 6 figure