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Exchange potentials at a metal surface
Author(s) -
Solomatin Alexander,
Sahni Viraht
Publication year - 1995
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.560560805
Subject(s) - jellium , functional derivative , thomas–fermi model , fermi surface , linear combination of atomic orbitals , fermi gas , physics , density functional theory , virial theorem , atomic orbital , quantum mechanics , chemistry , electron , galaxy
In this article we have determined the structure of the exchange potential v (0) x ( r ) at a jellium metal surface previously derived by restricted functional differentiation of the exchange energy functional. The potential, which depends on the Slater potential due to the Fermi hole, the density, and their gradients, is obtained analytically for the orbitals of the infinite barrier model. We have also determined the exchange potential W x ( r ) of the work formalism, which is the work done to move an electron in the forcefield of the Fermi hole, for the same model effective potential, the field being derived analytically. A comparison of these potentials shows them to be close approximations. The functional derivative v (0) x ( r ) is further provided a physical interpretation by rewriting it in Slaterpotential form. The corresponding effective Fermi hole charge distribution, also determined analytically, has a dynamic structure as a function of electron position similar to that of the Fermi hole but smaller in magnitude. Finally, proofs are provided of the satisfaction by v X (0) ( r ) of the virial theorem sum rule, the second functional derivative condition, and the sum rule relating the exchange potential to its functional derivative. © 1995 John Wiley & Sons, Inc.