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Relativistic exchange energies for heavy atoms
Author(s) -
Das M. P.
Publication year - 2009
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.560180809
Subject(s) - physics , electron exchange , dirac (video compression format) , atomic physics , dirac equation , relativistic quantum chemistry , electron , total energy , exchange interaction , density functional theory , quantum mechanics , psychology , ferromagnetism , neutrino , displacement (psychology) , psychotherapist
Abstract We present the results of self‐consistent calculations for the exchange and total energies for several heavy atoms based on the local relativistic density functional theory. Our calculations clearly demonstrate the importance of transverse photon‐electron interaction to the exchange processes. The calculated total energies for all the atoms agree extremely well with that of the nonlocal Dirac‐Fock calculations. It is found that the exchange energy is proportional to Z 1.6 . The commonly used nonrelativistic Slater X α exchange potential in the Dirac equation overestimates the exchange contribution to the total energy.