Work

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

Year: 2023

Type: article

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.

Source: Physical Review Letters

DOI: 10.1103/physrevlett.131.133002

Authors: Pavlo Bilous, Adriana Pálffy, Florian Marquardt

Institutions: Max Planck Institute for the Science of Light, Max Planck Institute for Nuclear Physics, University of Würzburg, Friedrich-Alexander-Universität Erlangen-Nürnberg

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,750

Funder: Deutsche Forschungsgemeinschaft