11 citations · 29 across the 6 of their papers we have counts for
5 papers · 1 filter
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Generative Inverse Design of Crystal Structures via Diffusion Models with Transformers
Izumi Takahara, Kiyou Shibata, Teruyasu Mizoguchi
Recent advances in deep learning have enabled the generation of realistic data by training generative models on large datasets of text, images, and audio. While these models have d…
Crystal orbital overlap population based on all-electron ab initio simulation with numeric atom-centered orbitals and its application to chemical-bonding analysis in Li-intercalated layered materials
Izumi Takahara, Kiyou Shibata, Teruyasu Mizoguchi
Crystal Orbital Overlap Population (COOP) is one of the effective tools for chemical-bonding analysis, and thus it has been utilized in the materials development and characterizati…
interface_master: Python package building CSL and approximate CSL interfaces of any two lattices -- an effective tool for interface engineers
Yaoshu Xie, Kiyou Shibata, Teruyasu Mizoguchi
Crystalline interfaces are of highly importance in many practical applications. To conduct effective simulation and analysis for coincident site lattice (CSL) interfaces, effective…
Accurate Prediction of Bonding Properties by A Machine Learning-based Model using Isolated States Before Bonding
Eiki Suzuki, Kiyou Shibata, Teruyasu Mizoguchi
Given the strong dependence of material structure and properties on the length and strength of constituent bonds and the fact that surface adsorption and chemical reactions are ini…