It’s often assumed that Dijkstra’s algorithm, or the A* graph traversal algorithm is used, but the reality is that although these pure graph theory algorithms ... but also to model structures ...

INTRODUCTION: Density functional theory (DFT ... U parameter of rare-earth materials using first-principles software and linear response theory. The Hubbard model is a simplified model of interacting ...

Researchers in the Harvard John A. Paulson School of Engineering and Applied Sciences (SEAS) have developed a machine learning framework that can predict with quantum-level accuracy how materials ...