周期体系Kohn-Sham方程求解的数值误差研究
序号 | 标题 | 类型 | 作者 |
---|---|---|---|
1 | Tests on the accuracy and scalability of the full-potential DFT method based on multiple scattering theory | 期刊论文 | Cao Peiyu;Fang Jun;Gao Xingyu;Tian Fuyang;Song Haifeng |
2 | Implementation of the Projector Augmented-Wave Method: The Use of Atomic Datasets in the Standard PAW-XML Format | 期刊论文 | Fang Jun;Gao Xingyu;Song Haifeng |
3 | A discontinuous Galerkin scheme for full-potential electronic structure calculations | 期刊论文 | Li Xiaoxu;Chen Huajie |
4 | Structure and thermodynamic properties of zirconium hydrides by structure search method and first principles calculations | 期刊论文 | Zhu Xueyan;Lin De Ye;Fang Jun;Gao Xing Yu;Zhao Ya Fan;Song Hai Feng |