Deep learning for inverse problems in quantum mechanics

AbstractInverse problems are important in quantum mechanics and involve such questions as finding which potential give a certain spectrum or which arrangement of atoms give certain properties to a molecule or solid. Inverse problems are typically very hard to solve and tend to be very compute intense. We here show that neural networks can easily solve inverse problems in quantum mechanics. It is known that a neural network can compute the spectrum of a given potential, a result which we reproduce. We find that the (much harder) inverse problem of computing the correct potential that gives a prescribed spectrum is equally easy for a neural network. We extend previous work where neural networks were used to find the electronic many‐particle density given a potential by considering the inverse problem. That is, we show that neural networks can compute the potential that gives a prescribed many‐electron density.