most citedDFT+ within the framework of linear combination of numerical atomic orbitals

12 citations · 12 across the 2 of their papers we have counts for

collaborators

2 papers

cond-mat.str-el2022

Density functional theory plus dynamical mean field theory within the framework of linear combination of numerical atomic orbitals: Formulation and benchmarks

Xin Qu, Peng Xu, Rusong Li +3

The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in…

cond-mat.mtrl-sci2022★ 12 cited

DFT+ within the framework of linear combination of numerical atomic orbitals

Xin Qu, Peng Xu, Hong Jiang +2

We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only…