Advances in First Principles Study on Functional Materials

Dear Colleagues,

With the rapid development of computational capability, quantum mechanics theory and artificial intelligence, first-principles calculation has become an indispensable theoretical tool in modern materials science. It enables atomic-level exploration of material intrinsic properties without relying on empirical parameters, effectively bridging the gap between microscopic electronic structure and macroscopic performance. Traditional experimental material exploration faces limitations such as high cost, long cycle length and unpredictable trial-and-error processes. In contrast, first-principles methods provide precise theoretical predictions for material composition design, structural regulation and performance optimization. They have gained widespread attention in cutting-edge fields including new energy materials, low-dimensional functional materials, catalytic materials and structural metals, and play a vital role in addressing global challenges such as energy conservation, environmental protection and advanced device development. It is urgent and important to summarize the latest research progress, innovative algorithms and practical applications of first-principles study, allowing us to guide academic research and engineering application for peers in this field.

This Special Issue aims to present and disseminate the most recent advances related to first-principles theory development, computational method innovation, and multi-scenario application in material research. We consider contributions addressing fundamental mechanism analysis, analysis of structure–performance correlation, and the combination of first-principles calculation with machine learning and experimental verification.

Topics of interest for publication include, but are not limited to, the following:

• Fundamental theoretical advances and algorithm optimization of density functional theory and first-principles molecular dynamics;
• First-principles research on electronic structure, band regulation and surface interface characteristics of novel materials;
• Atomic-scale mechanism analysis of material strength, fracture, corrosion and fatigue based on first-principles calculation;
• First-principles design and performance prediction of energy materials, catalytic materials and low-dimensional functional materials;
• Machine learning combined with first-principles high-throughput screening and rational design of materials;
• Multi-scale simulation coupling first-principles methods with finite element and molecular dynamics.

Dr. Yujuan Zhang
Guest Editor

Dr. Wenting Lv
Guest Editor Assistant

Manuscript Submission Information

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