| Scope |
Recent advances in first-principles electronic-structure methods and high-performance computing are enabling predictive discovery and mechanistic understanding of emerging materials for technologically important applications. In particular, quantum mechanical approaches based on density functional theory (DFT) and beyond-DFT techniques have become central tools for uncovering fundamental mechanisms governing structure, stability, and functional properties of complex materials systems. This symposium focuses on the use of physics-based computational methods, particularly first-principles and atomistic simulation approaches, to discover, design, and understand materials from the electronic to atomic scales. Emphasis is placed on rigorous theoretical modeling and predictive simulations that provide mechanistic insight into materials behavior, including defect physics, phase stability, interfacial phenomena, and emergent functional properties. Contributions that integrate first-principles modeling with targeted experiments to validate predictions and reveal new physical mechanisms are especially encouraged. While data-driven or machine learning methods may be included where they support or accelerate physics-based modeling workflows, the primary focus of the symposium is on fundamental computational approaches grounded in electronic structure theory and atomistic simulation.
The symposium will bring together researchers working on the development and application of first-principles computational methods to advance understanding and discovery of functional, energy, and quantum materials.
Topics of interest include, but are not limited to:
• First-principles modeling of electronic, magnetic, optical, and quantum properties of emerging materials
• First-principles design of functional materials including superconductors, quantum materials, catalysts, and energy-storage materials
• Ab initio prediction of phase stability, defect energetics, and thermodynamic properties
• First-principles studies of surfaces, interfaces, and heterostructures
• Atomistic simulations of defects, disorder, diffusion, and microstructural evolution
• Rare-event and accelerated dynamics methods for phase transformations and degradation mechanisms
• First-principles investigations of materials for extreme environments and reliability-critical applications
• Integration of ab initio simulations with targeted experimental validation
• Physics-guided computational screening and discovery of novel materials systems
• Data-assisted acceleration of first-principles workflows (e.g., surrogate potentials or limited machine-learning approaches supporting ab initio simulations) |