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Spin virial theorem in the density functional theory
Author(s) -
Nagy Á.
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560490403
Subject(s) - virial theorem , spin (aerodynamics) , density functional theory , physics , functional theory , quantum mechanics , mathematical physics , thermodynamics , galaxy
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.