Solving Multi-Dimensional Schr\"{o}dinger Equations Based on EPINNs

TL;DR

This paper introduces a neural network-based numerical method for solving multi-dimensional Schr"{o}dinger equations, accurately computing multiple excited states and eigenvalues with improved precision and efficiency, applicable to complex quantum systems.

Contribution

It presents a novel neural network approach incorporating orthogonal normalization and energy-based loss to accurately solve multi-dimensional Schr"{o}dinger equations for multiple excited states.

Findings

Achieves at least an order of magnitude higher accuracy than previous methods.

Effectively computes excited states of hydrogen-like atoms.

Demonstrates potential for multi-electron atomic molecule solutions.

Abstract

Due to the good performance of neural networks in high-dimensional and nonlinear problems, machine learning is replacing traditional methods and becoming a better approach for eigenvalue and wave function solutions of multi-dimensional Schr\"{o}dinger equations. This paper proposes a numerical method based on neural networks to solve multiple excited states of multi-dimensional stationary Schr\"{o}dinger equation. We introduce the orthogonal normalization condition into the loss function, use the frequency principle of neural networks to automatically obtain multiple excited state eigenfunctions and eigenvalues of the equation from low to high energy levels, and propose a degenerate level processing method. The use of equation residuals and energy uncertainty makes the error of each energy level converge to 0, which effectively avoids the order of magnitude interference of error convergence, improves the accuracy of wave functions, and improves the accuracy of eigenvalues as well. Comparing our results to the previous work, the accuracy of the harmonic oscillator problem is at least an order of magnitude higher with fewer training epochs. We complete numerical experiments on typical analytically solvable Schr\"{o}dinger equations, e.g., harmonic oscillators and hydrogen-like atoms, and propose calculation and evaluation methods for each physical quantity, which prove the effectiveness of our method on eigenvalue problems. Our successful solution of the excited states of the hydrogen atom problem provides a potential idea for solving the stationary Schr\"{o}dinger equation for multi-electron atomic molecules.