The discovery and exploration of quantum materials have fundamentally transformed our understanding of electronic systems, expanding the frontiers of topological matter and opening pathways to revolutionary quantum technologies. This progress has been driven by the synergy between first-principles computational methods and experimental validation, which has enabled breakthroughs in topological materials, moiré physics, and unconventional superconductivity. At the same time, high-throughput quantum-mechanical materials discovery has emerged as a transformative approach to addressing 21st-century challenges in renewable energy, environmental sustainability, and nanoelectronics. Enhanced computational repositories such as AFLOWLIB now allow rapid structure prediction, identification of metastable compounds, and property correlations that were previously inaccessible experimentally. Despite these advances, a critical challenge remains: first-principles electronic structure calculations, while offering unprecedented predictive power, are computationally expensive and often impractical for realistic length and time scales. Recent developments have overcome these limitations through efficient computational frameworks and novel theoretical approaches. This work highlights two key innovations: PAOFLOW, a software tool for rapid post-processing of plane-wave pseudopotential calculations to compute transport, optical, magnetic, and topological properties from interpolated band structures; and the ACBN0 pseudo-hybrid Hubbard density functional, a parameter-free alternative to traditional DFT+U and hybrid functionals. ACBN0 achieves the accuracy of expensive methods at the cost of standard DFT by treating Hubbard U and exchange J parameters as functionals of electron density. Together, these advances establish a robust foundation for accelerating materials genomics and enabling predictive design of advanced technological materials.
Speaker
Marco Buongiorno NardelliExternal Professor