【摘要】 提出了利用映射函数来调节有限元离散格点表象的格点分布,从而提高其数值效率.为了测试该新方法的数值效率,将其用于氢原子中电子的本征态和本征能量以及具有长程势的Cs₂分子三重态的振动能级的求解,并与最初的有限元离散格点表象方法作了比较.计算结果表明:利用格点映射的方法可以显著提高限元离散格点表象的数值效率.更多还原

【Abstract】 Efficient numerical solver for the Schrodinger equation is very important in physics and chemistry.The finite element discrete variable representation（FE-DVR） was first proposed by Rescigno and Mc-Curdy[Phys.Rev.A 62,032706（2000）]for solving quantum-mechanical scattering problems.In this work,an FE-DVR method in a mapped coordinate was proposed to improve the efficiency of the original FE-DVR method.For numerical demonstration,the proposed approach is applied for solving the electronic eigenfunctions and eigenvalues of the hydrogen atom and vibrational states of the electronic state ³∑_g⁺ of the Cs₂ molecule which has long-range interaction potential.The numerical results indicate that the numerical efficiency of the original FE-DVR has been improved much using our proposed mapped coordinate scheme.更多还原