The spin virial theorem is derived in the density functional theory. The theorem establishes a relation between the differences of spin‐up and ‐down kinetic and potential energies. The theorem is useful for checking the accuracy of spin orbitals. As an illustration, the example of the Xα method is studied. © 1994 John Wiley & Sons, Inc.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry