INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...

Density Functional Theory (DFT) has emerged as a cornerstone in modern computational chemistry, offering a robust framework to predict and elucidate molecular structures and reaction mechanisms. By ...

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

My group started working on hybrid DFT three years ago when we began our collaboration with the Park group, with whom we were trying to understand the properties of conducting metal-organic frameworks ...

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

(a) A feasible route for developing large materials models capable of describing the structure-property relationship of materials. The universal materials model of DeepH accepts an arbitrary material ...