Semiclassical atom theory applied to solid-state physics

Article

关键词: GENERALIZED GRADIENT APPROXIMATION;    DENSITY-FUNCTIONAL THEORY;    ZETA-VALENCE QUALITY;    THOMAS-FERMI MODEL;    WAVE BASIS-SET;    LINEAR-RESPONSE;    ENERGY;    PERFORMANCE;    CHEMISTRY;    EXPANSION;   

DOI  :  10.1103/PhysRevB.93.045126

来源: SCIE

【 摘 要 】

Using the semiclassical neutral atom theory, we extend to fourth order the modified gradient expansion of the exchange energy of density functional theory. This expansion can be applied both to large atoms and solid-state problems. Moreover, we show that it can be employed to construct a simple and nonempirical generalized gradient approximation (GGA) exchange-correlation functional competitive with state-of-the-art GGAs for solids, but also reasonably accurate for large atoms and ordinary chemistry.

【 授权许可】

Free