Papers › First principles physics-informed neural network for quantum wavefunctions and...
First principles physics-informed neural network for quantum wavefunctions and eigenvalue surfaces
Marios Mattheakis, Gabriel R. Schleder, Daniel T. Larson, Efthimios Kaxiras
Physics-informed neural networks have been widely applied to learn general parametric solutions of differential equations. Here, we propose a neural network to discover parametric eigenvalue and eigenfunction surfaces of quantum systems. We apply our method to solve the hydrogen molecular ion. This is an ab-initio deep learning method that solves the Schrodinger equation with the Coulomb potential yielding realistic wavefunctions that include a cusp at the ion positions. The neural solutions are continuous and differentiable functions of the interatomic distance and their derivatives are analytically calculated by applying automatic differentiation. Such a parametric and analytical form of the solutions is useful for further calculations such as the determination of force fields.
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