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arXiv:2012.13268

Approximating Excited States using Neural Networks

Yimeng Min

Published Dec 24, 2020• 0 citations
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Abstract

Recently developed neural network-based wave function methods are capable of achieving state-of-the-art results for finding the ground state in real space. In this work, a neural network-based method is used to compute excited states. We train our network via variational principle, along a further penalty term that imposes the orthogonality with lower-energy eigenfunctions. As a demonstration of the effectiveness of this approach, results from numerical calculations for one-dimensional and two-dimensional harmonic oscillators are presented.

DOI
10.48550/arxiv.2012.13268

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This study explores the application of neural network variational Monte Carlo (NN-VMC) for the computation of low-lying excited states in molecular systems. Our focus lies on the implementation and evaluation of two distinct methodologies, the penalty method and a novel modification of the auxiliary wave function (AW) method, within the framework of the FermiNet-based NN-VMC package. Importantly, this specific application has not been previously reported.Our investigation advocates for the efficacy of the modified AW method, emphasizing its superior robustness when compared to the penalty method. This methodological advancement introduces a valuable tool for the scientific community, offering a distinctive approach to target low-lying excited states. We anticipate that the modified AW method will garner interest within the research community, serving as a complementary and robust alternative to existing techniques. Moreover, this contribution enriches the ongoing development of various neural network ansatz, further expanding the toolkit available for the accurate exploration of excited states in molecular systems.