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Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo

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arxiv 1904.10251 v3 pith:ZXZOBXOT submitted 2019-04-23 physics.comp-ph

classification physics.comp-ph
keywords neuralwavesystemstrialartificialcarlofunctionfunctions
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Inspired by the universal approximation theorem and widespread adoption of artificial neural network techniques in a diversity of fields, we propose feed-forward neural networks as a general purpose trial wave function for quantum Monte Carlo simulations of continous many-body systems. Whereas for simple model systems the whole many-body wave function can be represented by a neural network, the antisymmetry condition of non-trivial fermionic systems is incorporated by means of a Slater determinant. To demonstrate the accuracy of our trial wave functions, we have studied an exactly solvable model system of two trapped interacting particles, as well as the hydrogen dimer.

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  1. Ab-Initio Solution of the Many-Electron Schr\"odinger Equation with Deep Neural Networks

    physics.chem-ph 2019-09 conditional novelty 8.0 of 10

    The Fermionic Neural Network is an antisymmetric neural-network wavefunction which, optimized variationally, recovers most correlation energy and outperforms CCSD(T) on several strongly correlated dissociation curves.

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