First-Principles and Beyond-DFT Design of Functional Quantum Materials: Magnetism, Perovskites, and Topological Transport

First-principles and beyond-DFT computational methods have become central to predicting and designing functional quantum materials, offering significant opportunities for next-generation electronic, energy-conversion, and quantum technologies. Materials such as magnetic and spintronic compounds, perovskite and oxide systems, and topological semimetals differ widely in their target applications, yet share a common computational foundation: density functional theory and its extensions, high-throughput screening, and structure–property modeling used to understand electronic, magnetic, and transport behavior before or alongside experimental realization. Rapid advances in spin-polarized DFT, hybrid functionals, GW methods, and high-throughput simulations have further accelerated the prediction, understanding, and discovery of novel functional materials. This Research Topic aims to bring together recent first-principles and computational advances toward understanding and designing functional quantum materials across magnetism, energy-relevant applications, and topological transport.The rapid development of computational materials design has opened new possibilities for next-generation electronic, energy-conversion, and quantum technologies; however, several challenges remain in efficiently identifying promising materials with targeted properties and in establishing reliable structure–property relationships from first principles. In particular, capturing the interplay of electron correlation, magnetism, spin–orbit coupling, and lattice or pressure effects often requires careful computational treatment to predict emergent behavior with confidence.This Research Topic aims to address these challenges by bringing together first-principles and beyond-DFT approaches to the discovery, understanding, and design of functional quantum materials. Contributions employing spin-polarized DFT, hybrid functionals, GW and other beyond-DFT methods, high-throughput screening, and pressure- or defect-induced tuning are particularly encouraged. The Topic will highlight strategies for tailoring magnetic, optoelectronic, thermoelectric, and topological transport properties, including in Heusler alloys, perovskite and oxide systems, and topological semimetals. By connecting first-principles methodology with materials design, the Research Topic seeks to accelerate the development of functional quantum materials for future electronic, energy, and quantum technologies.The proposed Research Topic focuses on first-principles and beyond-DFT computational studies of functional quantum materials, including magnetic and spintronic materials, perovskite and oxide systems, topological semimetals and quantum transport, and their applications in future electronic and energy technologies. Topic editors: ARVIND KUMAR, Vikrant Chaudhary, PUSHPENDRA KUMAR Source: https://www.frontiersin.org/research-topics/86258/first-principles-and-beyond-dft-design-of-functional-quantum-materials-magnetism-perovskites-and-topological-transport