A Deep Dive into Machine Learning Density Functional Theory for Materials Science and Chemistry

Abstract

With the growth of computational resources, the scope of electronic structure simulations has increased greatly. Artificial intelligence and robust data analysis hold the promise to accelerate large-scale simulations and their analysis to hitherto unattainable scales. Machine learning is a rapidly growing field for the processing of such complex datasets. It has recently gained traction in the domain of electronic structure simulations, where density functional theory takes the prominent role of the most widely used electronic structure method. Thus, DFT calculations represent one of the largest loads on academic high-performance computing systems across the world. Accelerating these with machine learning can reduce the resources required and enables simulations of larger systems. Hence, the combination of density functional theory and machine learning has the potential to rapidly advance electronic structure applications such as in-silico materials discovery and the search for new chemical reaction pathways. We provide the theoretical background of both density functional theory and machine learning on a generally accessible level. This serves as the basis of our comprehensive review including research articles up to December 2020 in chemistry and materials science that employ machine-learning techniques. In our analysis, we categorize the body of research into main threads and extract impactful results. We conclude our review with an outlook on exciting research directions in terms of a citation analysis.

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Cited by in corpus (19)

• Electronic Density Response of Warm Dense Matter
• First principles simulations of dense hydrogen
• Predicting electronic structures at any length scale with machine learning
• ænet-PyTorch: a GPU-supported implementation for machine learning atomic potentials training
• Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory
• Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons
• Combining stochastic density functional theory with deep potential molecular dynamics to study warm dense matter
• Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
• Classical and quantum machine learning applications in spintronics
• Machine learning the electronic structure of matter across temperatures
• Morphological evolution via surface diffusion learned by convolutional, recurrent neural networks: extrapolation and prediction uncertainty
• Inverting the Kohn-Sham equations with physics-informed machine learning
• Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: a Way Out of Multiple Minima and Symmetry Breaking
• Extrapolation of polaron properties to low phonon frequencies by Bayesian machine learning
• Effect of molecular and electronic geometries on the electronic density in FLO-SIC
• Coupling-Constant Averaged Exchange-Correlation Hole for He, Li, Be, N, Ne Atoms from CCSD
• Electronic specific heat capacities and entropies from density matrix quantum Monte Carlo using Gaussian process regression to find gradients of noisy data
• Electronic structures of crystalline and amorphous GeSe and GeSbTe compounds using machine learning empirical pseudopotentials
• Physics-enhanced neural networks for equation-of-state calculations