Parallelisation of the computational scheme for solving the non-stationary three-dimensional Schrödinger equation using a two-dimensional DVR basis

Seminars

Laboratory of Information Technologies

Seminar of the scientific department of computational physics

Date and Time: Monday, 23 December 2024, at 11:00 AM

Venue: room 310, Meshcheryakov Laboratory of Information Technologies, online on Webinar

Seminar topic: “Parallelisation of the computational scheme for solving the non-stationary three-dimensional Schrödinger equation using a two-dimensional DVR basis”

Speaker: Vladimir Melezhik

Abstract:

The paper presents a parallelisation scheme for solving the non-stationary three-dimensional Schrödinger equation. The problem is studied in the DVR (Discrete Variable Representation) framework, where the original equation is reduced to a system of ordinary differential equations (ODEs). A component-wise splitting method is used for numerical integration, enabling efficient computation by dividing the problem into independent subproblems. The study demonstrates that key computational steps, such as vector transformations and matrix diagonalisation, can be effectively parallelised. Numerical simulation results are provided, showcasing a significant reduction in computation time for problems requiring a large number of grid points in temporal and spatial variables.