Efficient numerical solver for the SchrSdinger 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...Efficient numerical solver for the SchrSdinger 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 3E＋ 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.展开更多
文摘Efficient numerical solver for the SchrSdinger 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 3E＋ 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.
