在bader电荷计算中,使用ADDGRID参数会产生错误的电荷计算结果。 ADDGRID Jump to navigation Jump to search ADDGRID = .TRUE. | .FALSE. Default: ADDGRID = .FALSE. Description: ADDGRID determines whether an additional support grid is used for the evaluation of t ...
Jacob's Ladder for Lattice Dynamics:推动建立超越声子的晶格动力学理论 Full Temperature-Dependent Potential and Anharmonicity in Metallic Hydrogen: Colossal NQE and the Consequences, J. Phys. Chem. C 2022, 126, 45, 19355–19366 . https://doi.org/10.1021/acs.jpcc.2c05027