319 citations · 867 across the 13 of their papers we have counts for
13 papers
Basis-set-error-free RPA correlation energies for atoms based on the Sternheimer equation
Hao Peng, Sixian Yang, Hong Jiang +2
The finite basis set errors for all-electron random-phase approximation (RPA) correlation energy calculations are analyzed for isolated atomic systems. We show that, within the res…
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…
All-electron periodic implementation with numerical atomic orbital basis functions: algorithm and benchmarks
Xinguo Ren, Florian Merz, Hong Jiang +5
We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) ap…
The influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical spectra of hexagonal boron nitride
Tong Shen, Xiao-Wei Zhang, Honghui Shang +5
We report band diagram and optical absorption spectra of hexagonal boron nitride (-BN), focusing on unravelling how the completeness of basis set for calculat…
Electronic Band Structure of Cuprous and Silver Halides: a Numerically Accurate All-Electron Study
Min-Ye Zhang, Hong Jiang
Group IB metal halides (CuX and AgX, X=Cl, Br and I) are widely used in optoelectronic devices and photochemical catalysis due to their appropriate optical and electronic propertie…
Novel approaches to spectral properties of correlated electron materials: From generalized Kohn-Sham theory to screened exchange dynamical mean field theory
Pascal Delange, Steffen Backes, Ambroise van Roekeghem +3
The most intriguing properties of emergent materials are typically consequences of highly correlated quantum states of their electronic degrees of freedom. Describing those materia…