Nature

High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications

High-throughput first-principles calculations using Density Functional Theory (DFT) are finding wide use for screening over candidate materials for a variety of potential applications 1,2,3. Such ...
Nature

A deep learning framework to emulate density functional theory

Density functional theory (DFT) has been a critical component of computational materials research and discovery for decades. However, the computational cost of solving the central Kohn–Sham equation ...