Chushan Wang

Weizhu Bao, Chushan Wang

We analyze a first-order exponential wave integrator (EWI) for the nonlinear Schrödinger equation (NLSE) with a singular potential that is locally in $L^2$, which might be locally unbounded. A typical example is the inverse power potential such as the Coulomb potential, which is the most fundamental potential in quantum physics and chemistry. We prove that, under the assumption of $L^2$-potential and $H^2$-initial data, the $L^2$-norm convergence of the EWI is, roughly, first-order in one dimension (1D) and two dimensions (2D), and $\frac{3}{4}$-order in three dimensions (3D). In addition, under a stronger integrability assumption of $L^p$-potential for some $p>2$ in 3D, the $L^2$-norm convergence increases to almost ${\frac{3}{4}} + 3(\frac{1}{2} - \frac{1}{p})$ order if $p \leq \frac{12}{5}$ and becomes first-order if $p > \frac{12}{5}$. In particular, our results show, to the best of our knowledge for the first time, that first-order $L^2$-norm convergence can be achieved when solving the NLSE with the Coulomb potential in 3D. The key advancements are the use of discrete (in time) Strichartz estimates, which allow us to handle the loss of integrability due to the singular potential that does not belong to $L^\infty$, and the more favorable local truncation error of the EWI, which requires no (spatial) smoothness of the potential. Extensive numerical results in 1D, 2D, and 3D are reported to confirm our error estimates and to show the sharpness of our assumptions on the regularity of the singular potentials.

Weizhu Bao, Chushan Wang, Yifei Wu

We establish error estimates of the first-order exponential wave integrator (EWI) for the nonlinear Schrödinger equation (NLSE) with a highly singular potential in $\R^d$ with $1 \leq d \leq 3$. Our results deal with singular potentials in $L^p_\text{\rm loc}(\R^d)$ with $p > \frac{d}{2}$ and $p \geq 1$, which is (almost) the weakest regularity of the potential required by the well-posedness of the NLSE. First, for $L^p_\text{loc}$-potentials with $p>2$, we establish an optimal first-order $L^2$-norm convergence for the EWI, with the convergence order slightly reduced to $1^-$ when $p=2$. To the best of our knowledge, the optimal first-order convergence for the three-dimensional $L^2$-potential is for the first time in the literature. The optimality of such an error bound is two-fold: (i) the first-order $L^2$-norm convergence is optimal for the EWI (and its higher-order versions) under the given $L^2$-regularity assumption on the potential, and (ii) to achieve the first-order $L^2$-norm convergence for the EWI, such an assumption is optimally weak. For more singular potentials in $L^p_\text{\rm loc}(\R^d)$ with $\frac{d}{2} < p < 2$ and $p \geq 1$, we prove that the $L^2$-norm convergence is (almost) of $(1 - α)$-order when $d=1, 2$, and of $(1 - \frac{3}{2}α)$-order when $d=3$, where $α:= d(1/p - 1/2)$ when $d =1,2,3$, $p>1$ and $α:= \frac{1}{2}^+$ when $d=1$, $p=1$. Notably, this result pushes the error estimate to the threshold regularity of the potential that matches the threshold regularity for the well-posedness of the NLSE, which is also for the first time. Two main ingredients are adopted in the proof: (i) the use of discrete space-time Lebesgue spaces together with discrete Strichartz estimates to establish the stability of the numerical scheme, and (ii) the use of normal form transformation and frequency decompositions to obtain optimal error bounds.