Application of KLI-OEP-SIC in Density Functional Theories of Atoms

• Main Authors: Chung-Yuan Ren, 任中元
• Other Authors: Chen-Shiung Hsue
• Format: Others
• Language: en_US
• Published: 2000
• Online Access: http://ndltd.ncl.edu.tw/handle/24296286761610498780

博士 === 國立清華大學 === 物理學系 === 88 === B-spline basis is employed in the extension version of the optimized effective potential, viz, the KLI-OEP-SIC scheme to calculate the polarizabilities for closed-shell atoms or ions, the photoionization cross sections for Ne, Ar, Kr, and Xe rare gases and the interconfigurational energies (ICE''s) for the second transition-metal row. Calculated dipole, quadrupole, octupole, and 2^4-pole polarizabilities are compared with those obtained by the LDA approach. We analyze the spectrum of the polarizability and confirm that most of the contributions to the polarizability are due to the outer shell electrons.The KLI-OEP-SIC scheme yields better theoretical threshold energies for the photoionization cross section. Besides, owing to having the correct asymptotic behavior at large distances, the KLI-OEP-SIC can study the autoionization resonances for the Rydberg series.The ICE''s for the 5s-4d transition, 5s-, and 4d-ionization are evaluated and comparisons with the results for the first transition row are made. The two-step process 5s^24d^(n-2) -> 4d^(n-1) transition is also presented. The calculations from the full relativistic KLI-OEP-SIC scheme are almost the same with those of the conventional SIC-LSD version corrected by relativistic effects. These results illustrate that the KLI-OEP approach gains the advantage over the SIC-LSD and greatly speeds up the computations in practice. In addition, The efficient and accurate calculations display the feasibility of the B-spline application to the KLI-OEP scheme.