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Understanding excitonic effects in two-dimensional (2D) materials is critical for advancing their potential in next-generation electronic and photonic devices. In this study, we introduce a machine learning (ML)-based framework to predict…
Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes and transmutation, high temperature and temperature gradients, stresses, and corrosive coolants. They also have a…
The observation of superconductivity in hydride-based materials under ultrahigh pressures (for example, H$_3$S and LaH$_{10}$) has fueled the interest in a more data-driven approach to discovering new high-pressure hydride superconductors.…
Prediction of the electronic structure of functional materials is essential for the engineering of new devices. Conventional electronic structure prediction methods based on density functional theory (DFT) suffer from not only high…
To guide improved properties coincident with reduction of critical materials in permanent magnets, we investigate via density functional theory (DFT) the intrinsic magnetic properties of a promising system,…
The development of permanent magnets containing less or no rare-earth elements is linked to profound knowledge of the coercivity mechanism. Prerequisites for a promising permanent magnet material are a high spontaneous magnetization and a…
Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous molecular solids. Chemical shift driven structure elucidation…
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…
Rare earth (RE)-free permanent magnets, as alternative substitutes for RE-containing magnets for sustainable energy technologies and modern electronics, have attracted considerable interest. We performed a comprehensive search for new hard…
We present a machine learning (ML) method for predicting electronic structure correlation energies using Hartree-Fock input.The total correlation energy is expressed in terms of individual and pair contributions from occupied molecular…
Accurate interatomic potentials are in high demand for large-scale atomistic simulations of materials that are prohibitively expensive by density functional theory (DFT) calculation. In this study, we apply machine learning potentials in a…
Density-functional theory with extended Hubbard functionals (DFT+$U$+$V$) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction…
Nuclear magnetic resonance (NMR) is a powerful spectroscopic technique that is sensitive to the local atomic structure of matter. Computational predictions of NMR parameters can help to interpret experimental data and validate structural…
Understanding and accurately predicting hydrogen diffusion in materials is challenging due to the complex interactions between hydrogen defects and the crystal lattice. These interactions span large length and time scales, making them…
Due to the resource criticality of rare-earths (RE), an alternative to the well-known Nd$_2$Fe$_{14}$B magnets with a lower amount of critical elements is required. In this work, density functional theory (DFT) calculations to investigate…
Corrosion has a wide impact on society, causing catastrophic damage to structurally engineered components. An emerging class of corrosion-resistant materials are high-entropy alloys. However, high-entropy alloys live in high-dimensional…
We perform machine learning (ML) simulations and density functional theory (DFT) calculations to search for materials with low lattice thermal conductivity, $\kappa_L$. Several cadmium (Cd) compounds containing elements from the…
We employ interpretable explicit machine learning to analyze the material dependence of the magnetic transition temperature $T_c$ in ferromagnetic and ferrimagnetic Heusler compounds. For around 200 compounds, we consider both experimental…
Magnetism prediction is of great significance for Fe-based metallic glasses (FeMGs), which have shown great commercial value. Theories or models established based on condensed matter physics exhibit several exceptions and limited accuracy.…
Accelerating the design of materials with targeted properties is one of the key materials informatics tasks. The most common approach takes a data-driven motivation, where the underlying knowledge is incorporated in the form of…