27 citations · 54 across the 5 of their papers we have counts for
5 papers
Comparative study of first-principles approaches for effective Coulomb interaction strength between localized -electrons: lanthanide metals as an example
Bei-Lei Liu, Yue-Chao Wang, Yu Liu +6
As correlation strength has a key influence on the simulation of strongly correlated materials, many approaches have been proposed to obtain the parameter using first-principles ca…
The underestimation of high pressure in DFT+ simulation for the wide range cold-pressure of lanthanide metals
Yue-Chao Wang, Bei-Lei Liu, Yu Liu +7
Density functional theory plus (DFT+) is one of the most efficient first-principles methods to simulate the cold pressure properties of strongly-correlated materials. Howeve…
Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first principles
Bao-Tian Wang, Ping Zhang, Hongzhou Song +3
We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH and ThH) based on the d…
Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface: A first-principles study
Yanfang Li, Yu Yang, Bo Sun +3
Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes of the hydrogen molecule on the Mg(0001) surface. It is found…
First-Principles calculation of atomic hydrogen adsorption on Be(10\={1}0) thin films
Ping Zhang, Hong-Zhou Song
We present a first-principles study of the atomic hydrogen adsorption onto the Be(10\={1}0) thin film. There are two types of Be(10\={1}0) surfaces according to the interlayer spac…