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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2406.15873 |
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| _version_ | 1866916297738027008 |
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| author | Song, Feitong Feng, Ji |
| author_facet | Song, Feitong Feng, Ji |
| contents | Kohn-Sham density functional theory (KS-DFT) has found widespread application in accurate electronic structure calculations. However, it can be computationally demanding especially for large-scale simulations, motivating recent efforts toward its machine-learning (ML) acceleration. We propose a neural network self-consistent fields (NeuralSCF) framework that establishes the Kohn-Sham density map as a deep learning objective, which encodes the mechanics of the Kohn-Sham equations. Modeling this map with an SE(3)-equivariant graph transformer, NeuralSCF emulates the Kohn-Sham self-consistent iterations to obtain electron densities, from which other properties can be derived. NeuralSCF achieves state-of-the-art accuracy in electron density prediction and derived properties, featuring exceptional zero-shot generalization to a remarkable range of out-of-distribution systems. NeuralSCF reveals that learning from KS-DFT's intrinsic mechanics significantly enhances the model's accuracy and transferability, offering a promising stepping stone for accelerating electronic structure calculations through mechanics learning. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_15873 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | NeuralSCF: Neural network self-consistent fields for density functional theory Song, Feitong Feng, Ji Computational Physics Machine Learning Chemical Physics Kohn-Sham density functional theory (KS-DFT) has found widespread application in accurate electronic structure calculations. However, it can be computationally demanding especially for large-scale simulations, motivating recent efforts toward its machine-learning (ML) acceleration. We propose a neural network self-consistent fields (NeuralSCF) framework that establishes the Kohn-Sham density map as a deep learning objective, which encodes the mechanics of the Kohn-Sham equations. Modeling this map with an SE(3)-equivariant graph transformer, NeuralSCF emulates the Kohn-Sham self-consistent iterations to obtain electron densities, from which other properties can be derived. NeuralSCF achieves state-of-the-art accuracy in electron density prediction and derived properties, featuring exceptional zero-shot generalization to a remarkable range of out-of-distribution systems. NeuralSCF reveals that learning from KS-DFT's intrinsic mechanics significantly enhances the model's accuracy and transferability, offering a promising stepping stone for accelerating electronic structure calculations through mechanics learning. |
| title | NeuralSCF: Neural network self-consistent fields for density functional theory |
| topic | Computational Physics Machine Learning Chemical Physics |
| url | https://arxiv.org/abs/2406.15873 |