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ATLAS: A Real-Space Finite-Difference Implementation of Orbital-Free Density Functional Theory
Wenhui Mi, Xuecheng Shao, Chuanxun Su +8
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost.…
NH: A Novel Polymeric Hydronitrogen as a High Energy Density Material
Ketao Yin, Yanchao Wang, Hanyu Liu +2
The polymeric phase of nitrogen connected by the lower (than three) order N-N bonds has been long sought after for the potential application as high energy density materials. Here…
Metallic Icosahedron Phase of Sodium at Terapascal Pressures
Yinwei Li, Yanchao Wang, Chris J. Pickard +3
Alkali metals exhibit unexpected structures and electronic behavior at high pressures. Compression of metallic sodium (Na) to 200 GPa leads to the stability of a wide-band-gap insu…
Phase Diagram and High-Temperature Superconductivity of Compressed Selenium Hydrides
Shoutao Zhang, Yanchao Wang, Jurong Zhang +6
Recent discovery of high-temperature superconductivity (Tc = 190 K) in sulfur hydrides at megabar pressures breaks the traditional belief on the Tc limit of 40 K for conventional s…
Stable Xenon Nitride at High Pressures
Feng Peng, Yanchao Wang, Hui Wang +2
Nitrides in many ways are fascinating since they often appear as superconductors, high energy density and hard materials. Though there exist a large variety of nitrides, noble gas…