Reducing the Quantum Many-electron Problem to Two Electrons with Machine Learning

• URL: http://arxiv.org/abs/2301.00672v1
• Date: Thu, 29 Dec 2022 16:30:37 GMT
• Title: Reducing the Quantum Many-electron Problem to Two Electrons with Machine Learning
• Authors: LeeAnn M. Sager-Smith and David A. Mazziotti
• Abstract summary: We introduce a new paradigm for electronic structure where approximate geminal-occupation distributions are learned'' via a convolutional neural network. We show that the neural network learns the $N$-representability conditions, constraints on the distribution for it to represent an $N$-electron system.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: An outstanding challenge in chemical computation is the many-electron problem where computational methodologies scale prohibitively with system size. The energy of any molecule can be expressed as a weighted sum of the energies of two-electron wave functions that are computable from only a two-electron calculation. Despite the physical elegance of this extended ``aufbau'' principle, the determination of the distribution of weights -- geminal occupations -- for general molecular systems has remained elusive. Here we introduce a new paradigm for electronic structure where approximate geminal-occupation distributions are ``learned'' via a convolutional neural network. We show that the neural network learns the $N$-representability conditions, constraints on the distribution for it to represent an $N$-electron system. By training on hydrocarbon isomers with only 2-7 carbon atoms, we are able to predict the energies for isomers of octane as well as hydrocarbons with 8-15 carbons. The present work demonstrates that machine learning can be used to reduce the many-electron problem to an effective two-electron problem, opening new opportunities for accurately predicting electronic structure.

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