Deep-Learning Approach for the Atomic Configuration Interaction Problem on Large Basis Sets

Bilous P, Pálffy A, Marquardt F (2023)

Publication Type: Journal article

Publication year: 2023

Journal

Physical Review Letters American Physical Society

Book Volume: 131

Article Number: 133002

Journal Issue: 13

DOI: 10.1103/PhysRevLett.131.133002

Abstract

High-precision atomic structure calculations require accurate modeling of electronic correlations typically addressed via the configuration interaction (CI) problem on a multiconfiguration wave function expansion. The latter can easily become challenging or infeasibly large even for advanced supercomputers. Here, we develop a deep-learning approach which allows us to preselect the most relevant configurations out of large CI basis sets until the targeted energy precision is achieved. The large CI computation is thereby replaced by a series of smaller ones performed on an iteratively expanding basis subset managed by a neural network. While dense architectures as used in quantum chemistry fail, we show that a convolutional neural network naturally accounts for the physical structure of the basis set and allows for robust and accurate CI calculations. The method was benchmarked on basis sets of moderate size allowing for the direct CI calculation, and further demonstrated on prohibitively large sets where the direct computation is not possible.

Involved external institutions

Max-Planck-Institut für die Physik des Lichts (MPL) / Max Planck Institute for the Science of Light DE Germany (DE) Max-Planck-Institut für Kernphysik (MPIK) / Max Planck Institute for Nuclear Physics DE Germany (DE)

How to cite

APA:

Bilous, P., Pálffy, A., & Marquardt, F. (2023). Deep-Learning Approach for the Atomic Configuration Interaction Problem on Large Basis Sets. Physical Review Letters, 131(13). https://dx.doi.org/10.1103/PhysRevLett.131.133002

MLA:

Bilous, Pavlo, Adriana Pálffy, and Florian Marquardt. "Deep-Learning Approach for the Atomic Configuration Interaction Problem on Large Basis Sets." Physical Review Letters 131.13 (2023).

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