期刊
JOURNAL OF CHEMICAL PHYSICS
卷 116, 期 4, 页码 1269-1276出版社
AIP Publishing
DOI: 10.1063/1.1427712
关键词
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The finite-basis-set optimized effective potential (OEP) method is presented from an integral equation point of view. It is shown that the projection method for solving the OEP integral equation provides a consistent and convenient approach for including orbital-dependent functionals and potentials in the finite-basis-set implementations of the Kohn-Sham theory. Different finite-basis-set realizations of the OEP method are introduced and tested within the exchange-only approximation. An exact condition involving the local multiplicative exchange potential and the nonlocal Hartree-Fock exchange potential built from Kohn-Sham orbitals is incorporated in our schemes. Numerical results are presented. (C) 2002 American Institute of Physics.
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