Calculation of the Ground State of Atom Z=1-4 and High-Order Harmonic Generation for Hydrogen Atom

• Main Authors: Fan, Li-Wen, 范力文
• Other Authors: Jiang, Tsin-Fu
• Format: Others
• Language: en_US
• Published: 2014
• Online Access: http://ndltd.ncl.edu.tw/handle/46626473578147659013

碩士 === 國立交通大學 === 物理研究所 === 102 === The accurate calculation about properties of many-electron atomic system may be performed by numerical method in recent few decades due to the development of density functional theory and computer. The aim of the present research was to perform Kohn-Sham (KS) calculations in ground state of atomic system and investigate the accuracy of the KS calculations with optimized effective potential (OEP) approximated by Krieger-Li-Iafrate (KLI) procedure to correct the self-interaction. Based on the calculation of ground state, simulating dynamics of atomic system in intense field is the other aim. Generalized pseudo-spectral (GPS) was the useful method to numerically solve KS equation to find KS orbitals and Poisson’s equation to find Hartree potential. For time-dependent calculations, spilt operator method was used to deal with the time operators. In the results section, we first obtained the total energies and their components from the KS calculations for atoms Z=1-4 with various exchange-correlation functionals and compared them with other works to make sure our calculation is reliable. Next, we performed the KS calculations with exchange-only functional and OEP approximated by KLI procedure, and we displayed the accuracy of total energies and ionization energies without self-interaction. Finally, we simulated the dynamics of a hydrogen atom in the laser field and obtained the high-order harmonic generation (HHG) spectra.