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The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a…
Density functional theory (DFT) calculations determine the relaxed atomic positions and lattice parameters that minimize the formation energy of a structure. We present an equivariant graph neural network (EGNN) model to predict the outcome…
We introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state properties can be calculated. The model is…
Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…
Electronic structure is ubiquitously obtained via density functional theory (DFT), where the charge density plays a central role. This work presents EdenGNN (Equivariant Density Graph Neural Network), a machine learning (ML) charge density…
Density functional theory (DFT) is a cornerstone of computational chemistry and materials science, but its computational cost limits its use in large-scale and high-throughput applications. While machine learning has accelerated energy…
Electron density is a fundamental quantity, which can in principle determine all ground state electronic properties of a given system. Although machine learning (ML) models for electron density based on either an atom-centered basis or a…
Equivariant Graph Neural Networks (eGNNs) trained on density-functional theory (DFT) data can potentially perform electronic structure prediction at unprecedented scales, enabling investigation of the electronic properties of materials with…
Charge density is central to density functional theory (DFT), as it fully defines the ground-state properties of a material system. Obtaining it with high accuracy is a computational bottleneck. Existing machine learning models are…
Existing molecular machine learning force fields (MLFFs) generally focus on the learning of atoms, molecules, and simple quantum chemical properties (such as energy and force), but ignore the importance of electron density (ED) $\rho(r)$ in…
Covariant density functional theory (CDFT) is a modern theoretical tool for the description of nuclear structure phenomena. The current investigation aims at the global assessment of the accuracy of the description of the ground state…
The accuracy of density functional theory hinges on the approximation of non-local contributions to the exchange-correlation (XC) functional. To date, machine-learned and human-designed approximations suffer from insufficient accuracy,…
According to density functional theory, any chemical property can be inferred from the electron density, making it the most informative attribute of an atomic structure. In this work, we demonstrate the use of established physical methods…
Electron charge density distribution of materials is one of the key quantities in computational materials science as theoretically it determines the ground state energy and practically it is used in many materials analyses. However, the…
Electron charge density is a fundamental physical quantity, determining various properties of matter. In this study, we have proposed a deep-learning model for accurate charge density prediction. Our model naturally preserves physical…
The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…
The deviation of the electron density around the nuclei from spherical symmetry determines the electric field gradient (EFG), which can be measured by various types of spectroscopy. Nuclear Quadrupole Resonance (NQR) is particularly…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…
Quantum mechanical methods like Density Functional Theory (DFT) are used with great success alongside efficient search algorithms for studying kinetics of reactive systems. However, DFT is prohibitively expensive for large scale…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…