Optimization of three-dimensional finite difference time domain algorithm for solving Schrödinger equation

Huijuan Tian; Qingjun Liu; Lin Han

doi:10.1117/12.2686139

28 July 2023 Optimization of three-dimensional finite difference time domain algorithm for solving Schrödinger equation

Huijuan Tian, Qingjun Liu, Lin Han

Proceedings Volume 12756, 3rd International Conference on Applied Mathematics, Modelling, and Intelligent Computing (CAMMIC 2023); 127560C (2023) https://doi.org/10.1117/12.2686139
Event: 2023 3rd International Conference on Applied Mathematics, Modelling and Intelligent Computing (CAMMIC 2023), 2023, Tangshan, China

Abstract

The Schrödinger equation is widely used in theoretical research in the fields of atomic and molecular physics, particle physics and nuclear physics, solid state physics, and photonics. As a first principle, it plays an important role in these applications. However, solving the Schrödinger equation numerically requires a relatively large amount of storage space and calculation. The emergence of modern graphics processing units (GPUs) provides an opportunity for the efficient solution of this equation. In this paper, on the basis of using the finite difference method to solve the three-dimensional Schrödinger equation algorithm, using the graphics processor Tesla V100 as the computing platform, through theoretical analysis and numerical simulation, using data structure layout and organization optimization, data merge reduction, synchronization elimination and merge kernel function optimization and other methods give full play to the hardware characteristics of the GPU and optimize the three-dimensional time-dependent algorithm for solving Schrödinger equation on the GPU. Experimental results show that, compared with the original GPU-based algorithm, the optimization method used in this paper can speed up the program by 1.476 times under the same number of loop iterations.

Citation Download Citation

Huijuan Tian, Qingjun Liu, and Lin Han "Optimization of three-dimensional finite difference time domain algorithm for solving Schrödinger equation", Proc. SPIE 12756, 3rd International Conference on Applied Mathematics, Modelling, and Intelligent Computing (CAMMIC 2023), 127560C (28 July 2023); https://doi.org/10.1117/12.2686139

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available

Members: $17.00

Non-members: $21.00 ADD TO CART

PROCEEDINGS
12 PAGES

DOWNLOAD PAPER SAVE TO MY LIBRARY

GET CITATION

RIGHTS & PERMISSIONS

Get copyright permission Get copyright permission on Copyright Marketplace

KEYWORDS

Mathematical optimization

Finite difference methods

Finite-difference time-domain method

Ground state

Data processing

3D modeling

Algorithms

Show All Keywords

Keywords/Phrases

Search In:

Publication Years