Solving Schrodinger equations using a physically constrained neural network |
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| Authors: | Kai-Fang Pu Han-Lin Li Hong-Liang Lü Long-Gang Pang |
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| Affiliation: | 1. College of Science, Wuhan University of Science and Technology, Wuhan 430065, China2. HiSilicon Research Department, Huawei Technologies Co., Ltd., Shenzhen 518000, China3. Key Laboratory of Quark and Lepton Physics (MOE) and Institute of Particle Physics, Central China Normal University, Wuhan 430079, China |
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| Abstract: | Deep neural networks (DNNs) and auto differentiation have been widely used in computational physics to solve variational problems. When a DNN is used to represent the wave function and solve quantum many-body problems using variational optimization, various physical constraints have to be injected into the neural network by construction to increase the data and learning efficiency. We build the unitary constraint to the variational wave function using a monotonic neural network to represent the cumulative distribution function (CDF) \begin{document}$F(x) = \int_{-\infty}^{x} \psi^*\psi {\rm d}x'$\end{document}![]() ![]() . Using this constrained neural network to represent the variational wave function, we solve Schrodinger equations using auto-differentiation and stochastic gradient descent (SGD) by minimizing the violation of the trial wave function \begin{document}$ \psi(x) $\end{document}![]() ![]() to the Schrodinger equation. For several classical problems in quantum mechanics, we obtain their ground state wave function and energy with very low errors. The method developed in the present paper may pave a new way for solving nuclear many-body problems in the future. |
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| Keywords: | deep neural network auto differentiation variational problems the cumulative distribution function ground state wave function |
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