PAPERS FOR METHODOLOGIES IN ATLAS PACKAGE:

Wenhui Mi, Xuecheng Shao, Chuanxun Su, Yuanyuan Zhou, Shoutao Zhang, Quan Li, Hui Wang, Lijun Zhang, Maosheng Miao, Yanchao Wang and Yanming Ma

ATLAS: A real-space finite-difference implementation of orbital-free density functional theory

Comput. Phys. Commun. 200, 87(2015)


Xuecheng Shao, Wenhui Mi, Qiang Xu, Yanchao Wang and Yanming Ma

O(NlogN)scaling method to evaluate the ion–electron potential of crystalline solids

J. Chem. Phys. 145, 184110(2016)


Wenhui Mi, Shoutao Zhang, Yanchao Wang, Yanming Ma, and Maosheng Miao

First-principle optimal local pseudopotentials construction via optimized effective potential method

J. Chem. Phys. 144, 134108.(2016)


Xuecheng Shao, Wenhui Mi, Sheng Wang, Qiang Xu, Yanchao Wang and Yanming Ma

Large-scale ab initio simulations for periodic system

Comput. Phys. Commun. 233, 78(2018)


Qiang Xu , Yanchao Wang and Yanming Ma

Nonlocal kinetic energy density functional via line integrals and its application to orbital-free density functional theory

Phys. Rev. B 100, 205132 (2019)


Qiang Xu, Jian Lv, Yanchao Wang and Yanming Ma

Nonlocal kinetic energy density functionals for isolated systems obtained via local density approximation kernels

Phys. Rev. B 101, 045110(2020)