EurekAlert!

An AI–DFT integrated framework accelerates materials discovery and design

Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a ...
Nature

First-Principles Calculations of Mechanical and Thermodynamic Properties

First-principles calculations, rooted in quantum mechanics and executed without recourse to empirical parameters, provide a robust framework for predicting the mechanical and thermodynamic properties ...
EurekAlert!

USTC achieves million core parallel first-principles computing simulation on Sunway TaihuLight

Prof. YANG Jinlong and Prof. AN Hong from University of Science and Technology of China (USTC) of the Chinese Academy of Sciences (CAS), along with domestic collaborators, have realized ...
Mirage News

AI-DFT Framework Speeds Up Materials Discovery

Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a comprehensive review of ...