APPLICATION OF FINITE-ELEMENT METHOD TO THE TWO-DIMENSIONAL SCHRODINGER-EQUATION
APPLICATION OF FINITE-ELEMENT METHOD TO THE TWO-DIMENSIONAL SCHRODINGER-EQUATION
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DOI：
10.1002/jcc.540090306
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发表时间：
1988-04-01
影响因子：
3
通讯作者：
IWATA, S
中科院分区：
文献类型：
--
作者：
SATO, N;IWATA, S
提出了一种基于有限元法求解二维薛定谔方程的算法。在我们的方案中，任何内部坐标系下的分子哈密顿量都可以像在笛卡尔坐标系下一样容易地求解。在HITAC S-810巨型机上编制了高效的计算机程序。在下列测试问题中检验了程序的性能：（1）盒子中的自由粒子，（2）具有两个相等力常数的线性三原子分子，（3）耦合莫尔斯振子，（4）Henon-Heiles势，（5）H3 O+对称振动模.该算法被证明是非常适合的向量型超级计算机。
An algorithm to solve the two-dimensional Schrödinger equation based on the finite-element method is proposed. In our scheme, the molecular Hamiltonian with any arbitrary internal coordinate system can be solved as easily as with the Cartesian coordinate system. The efficient computer program based on the algorithm was developed on the HITAC S-810 supercomputer. The performance of the program is examined in the following test problems;(1) free particle in a box,(2) linear triatomic molecule with two equal force constants,(3) coupled Morse oscillators,(4) Henon-Heiles potential,(5) H 3 O+ symmetric vibrational modes. The algorithm is demonstrated to be very suited for the vector-type supercomputer.