Virial theorem and exact properties of density functionals for periodic systems

Article

关键词: INHOMOGENEOUS ELECTRON-GAS;    HELLMANN-FEYNMAN;   

DOI  :  10.1103/PhysRevB.89.220102

来源: SCIE

【 摘 要 】

In the framework of density functional theory, scaling and the virial theorem are essential tools for deriving the exact properties of density functionals. Preexisting mathematical difficulties in deriving the virial theorem via scaling for periodic systems are resolved via a particular scaling technique. This methodology is employed to derive universal properties of the exchange-correlation energy functional for periodic systems.

【 授权许可】

Free