Simple Iterative Procedure for Optimized Effective Potential Method in Density Functional Theory and in Current Density Functional Theory(Atomic and Molecular Physics)
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概要
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The optimized effective potential (OEP) method in the density functional theory is reformulated on the basis of the variable coupling constant scheme. By this formulation, the origin of the so-called 'orbital shift' in the OEP method is revealed. The method leads to a simple iterative procedure of the OEP method using the Thomas-Fermi model. This method is extended to the OEP method in the current density functional theory (CDFT) and in the time-dependent CDFT. As a numerical test, the procedure in the nonmagnetic time-independent case is applied to the exchange-only calculation of the Be atom. The present procedure converges more quickly than that of Kummel and Perdew [Phys. Rev. B 68 (2003) 035103].
- 社団法人日本物理学会の論文
- 2006-01-15
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関連論文
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