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Hohenberg and Kohn have proven that the electronic energy and the one-particle electron density can, in principle, be obtained by minimizing an energy functional with respect to the density. While decades of theoretical work have produced…

This study presents a deep learning approach to predicting structural and electronic properties of materials using Graph Neural Networks (GNNs). Leveraging data from the Materials Project database, we construct graph representations of…

Complex spin-spin interactions in magnets can often lead to magnetic superlattices with complex local magnetic arrangements, and many of the magnetic superlattices have been found to possess non-trivial topological electronic properties.…

The oxygen vacancy formation energy ($\Delta E_{vf}$) governs defect dynamics and is a useful metric to perform materials selection for a variety of applications. However, density functional theory (DFT) calculations of $\Delta E_{vf}$ come…

Representing and reasoning about 3D structures of macromolecules is emerging as a distinct challenge in machine learning. Here, we extend recent work on geometric vector perceptrons and apply equivariant graph neural networks to a wide…

High-entropy materials (HEMs) have recently emerged as a significant category of materials, offering highly tunable properties. However, the scarcity of HEM data in existing density functional theory (DFT) databases, primarily due to…

Orbital-free density functional theory (OFDFT) offers a challenging way of electronic-structure calculations scaled as $\mathcal{O}(N)$ computation for system size $N$. We here develop a scheme of the OFDFT calculations based on the…

We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-network architecture. \textsc{OrbNet} is shown to outperform…

A deep neural network (DNN) has been developed to generate the distributions of nuclear charge density, utilizing the training data from the relativistic density functional theory and incorporating available experimental charge radii of…

We present a theoretical framework to quantify statistical uncertainties in covariant density functional theory (CDFT) for both nuclear matter and finite nuclei, based on a relativistic point-coupling energy density functional (EDF). By…

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

Predicting quantum operator matrices such as Hamiltonian, overlap, and density matrices in the density functional theory (DFT) framework is crucial for material science. Current methods often focus on individual operators and struggle with…

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…

Carbon fiber and graphene-based nanostructures such as carbon nanotubes (CNTs) and defective structures have extraordinary potential as strong and lightweight materials. A longstanding bottleneck has been lack of understanding and…

Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…

Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…

Materials discovery, especially for applications that require extreme operating conditions, requires extensive testing that naturally limits the ability to inquire the wealth of possible compositions. Machine Learning (ML) has nowadays a…

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…

In this research, we introduce an innovative three-network architecture that comprises an encoder-decoder framework with an attention mechanism. The architecture comprises a 1st-order-pre-trainer, a 2nd-order-improver, and a discriminator…

We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…