Asymptotic expansions and fast computation of oscillatory Hilbert transforms

In this paper, we study the asymptotics and fast computation of the one-sided oscillatory Hilbert transforms of the form $$H^{+}(f(t)e^{i\omega t})(x)=-int_{0}^{\infty}e^{i\omega t}\frac{f(t)}{t-x}dt,\qquad \omega>0,\qquad x\geq 0,$$ where the bar indicates the Cauchy principal value and $f$ is a real-valued function with analytic continuation in the first quadrant, except possibly a branch point of algebraic type at the origin. When $x=0$, the integral is interpreted as a Hadamard finite-part integral, provided it is divergent. Asymptotic expansions in inverse powers of $\omega$ are derived for each fixed $x\geq 0$, which clarify the large $\omega$ behavior of this transform. We then present efficient and affordable approaches for numerical evaluation of such oscillatory transforms. Depending on the position of $x$, we classify our discussion into three regimes, namely, $x=\mathcal{O}(1)$ or $x\gg1$, $0<x\ll 1$ and $x=0$. Numerical experiments show that the convergence of the proposed methods greatly improve when the frequency $\omega$ increases. Some extensions to oscillatory Hilbert transforms with Bessel oscillators are briefly discussed as well.Comment: 32 pages, 6 figures, 4 table

Hamiltonian Transformation for Band Structure Calculations

First-principles electronic band structure calculations are essential for understanding periodic systems in condensed matter physics and materials science. We propose an accurate and parameter-free method, called Hamiltonian transformation (HT), to calculate band structures in both density functional theory (DFT) and post-DFT calculations with plane-wave basis sets. The cost of HT is independent of the choice of the density functional and scales as $\mathcal{O}(N_e^3N_k\log N_k)$, where $N_e$ and $N_k$ are the number of electrons and the number of $\mathbf{k}$-points. Compared to the widely used Wannier interpolation (WI), HT adopts an eigenvalue transformation to construct a spatial localized representation of the spectrally truncated Hamiltonian. HT also uses a non-iterative algorithm to change the basis sets to circumvent the construction of the maximally localized Wannier functions. As a result, HT can significantly outperform WI in terms of the accuracy of the band structure calculation. We also find that the eigenvalue transformation can be of independent interest, and can be used to improve the accuracy of the WI for systems with entangled bands.Comment: 5 pages, 4 figure