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arxiv: 1702.01361 · v3 · pith:CT2KFED7new · submitted 2017-02-05 · ❄️ cond-mat.mtrl-sci · cs.LG· physics.chem-ph

Deep learning and the Schr\"odinger equation

classification ❄️ cond-mat.mtrl-sci cs.LGphysics.chem-ph
keywords energyground-statepotentialsdeepmodelnetworkneuralpredict
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We have trained a deep (convolutional) neural network to predict the ground-state energy of an electron in four classes of confining two-dimensional electrostatic potentials. On randomly generated potentials, for which there is no analytic form for either the potential or the ground-state energy, the neural network model was able to predict the ground-state energy to within chemical accuracy, with a median absolute error of 1.49 mHa. We also investigate the performance of the model in predicting other quantities such as the kinetic energy and the first excited-state energy of random potentials.

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