用含时密度泛函理论计算钠原子跃迁光谱

Calculation of the transition spectra of sodium atom via TDDFT

运用含时密度泛函理论和局域密度近似方法,计算出了Na原子的多个激发态能级和各能级电子波函数的实空间分布,并从中分析出其跃迁光谱Rydberg序列的主要特征谱线.计算结果与实验数据符合得较好,充分验证了密度泛函激发态理论的有效性.

The time dependant density functional theory（TDDFT） and local density approximation （LDA） are used to calculate the transition spectra of sodium atom. Several excited energy levels of valence-electron and the corresponding electronic wave function distribution are calculated in detail. The characteristic transition Rydberg series spectra of sodium are given. The calculated results agree with the experiment data very well, which is a good evidence for the applicability of TDDFT to the description of the excited system.