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In this article, we discuss the efficient ways of implementing the transparent boundary condition (TBC) and its various approximations for the free Schr\"{o}dinger equation on a hyperrectangular computational domain in $\field{R}^d$ with periodic boundary conditions along the $(d-1)$ unbounded directions. In particular, we consider Pad\'e approximant based rational approximation of the exact TBC and a spatially local form of the exact TBC obtained under its high-frequency approximation. For the spatial discretization, we use a Legendre-Galerkin spectral method with a boundary-adapted basis to ensure the bandedness of the resulting linear system. Temporal discretization is then addressed with two one-step methods, namely, the backward-differentiation formula of order 1 (BDF1) and the trapezoidal rule (TR). Finally, several numerical tests are presented to demonstrate the effectiveness of the methods where we study the stability and convergence behaviour empirically., Comment: 27 pages, 9 figures, 5 tables. arXiv admin note: substantial text overlap with arXiv:2403.07787

This paper addresses the numerical implementation of the transparent boundary condition (TBC) and its various approximations for the free Schr\"odinger equation on a rectangular computational domain. In particular, we consider the exact TBC and its spatially local approximation under high frequency assumption along with an appropriate corner condition. For the spatial discretization, we use a Legendre-Galerkin spectral method where Lobatto polynomials serve as the basis. Within variational formalism, we first arrive at the time-continuous dynamical system using spatially discrete form of the initial boundary-value problem incorporating the boundary conditions. This dynamical system is then discretized using various time-stepping methods, namely, the backward-differentiation formula of order 1 and 2 (i.e., BDF1 and BDF2, respectively) and the trapezoidal rule (TR) to obtain a fully discrete system. Next, we extend this approach to the novel Pad\'e based implementation of the TBC presented by Yadav and Vaibhav [arXiv:2403.07787(2024)]. Finally, several numerical tests are presented to demonstrate the effectiveness of the boundary maps (incorporating the corner conditions) where we study the stability and convergence behavior empirically., Comment: 36 pages, 8 figures and 4 tables. arXiv admin note: text overlap with arXiv:2403.07787

The transparent boundary condition for the free Schr\"{o}dinger equation on a rectangular computational domain requires implementation of an operator of the form $\sqrt{\partial_t-i\triangle_{\Gamma}}$ where $\triangle_{\Gamma}$ is the Laplace-Beltrami operator. It is known that this operator is nonlocal in time as well as space which poses a significant challenge in developing an efficient numerical method of solution. The computational complexity of the existing methods scale with the number of time-steps which can be attributed to the nonlocal nature of the boundary operator. In this work, we report an effectively local approximation for the boundary operator such that the resulting complexity remains independent of number of time-steps. At the heart of this algorithm is a Pad\'e approximant based rational approximation of certain fractional operators that handles corners of the domain adequately. For the spatial discretization, we use a Legendre-Galerkin spectral method with a new boundary adapted basis which ensures that the resulting linear system is banded. A compatible boundary-lifting procedure is also presented which accommodates the segments as well as the corners on the boundary. The proposed novel scheme can be implemented within the framework of any one-step time marching schemes. In particular, we demonstrate these ideas for two one-step methods, namely, the backward-differentiation formula of order 1 (BDF1) and the trapezoidal rule (TR). For the sake of comparison, we also present a convolution quadrature based scheme conforming to the one-step methods which is computationally expensive but serves as a golden standard. Finally, several numerical tests are presented to demonstrate the effectiveness of our novel method as well as to verify the order of convergence empirically., Comment: 53 pages, 16 figures, 5 tables