Two computer programs for solving the Schrödinger equation for bound-state eigenvalues and eigenfunctions using the Fourier grid Hamiltonian method

Abstract Two computer programs (FGHEVEN and FGHFFT) for solving the one-dimensional Schrödinger equation for bound-state eigenvalues and eigenfunctions are presented. Both computer programs are based on the Fourier grid Hamiltonian method (J. Chem. Phys. 91 (1989) 3571). The method is exceptionally simple and robust. It relies on using the momentum representation for the kinetic energy operator and the coordinate representation for the potential energy. The first computer program (FGHEVEN) is based on... Title of program: FGHFFT Catalogue Id: ACBQ_v1_0 Nature of problem The program solves the one dimensional Schrodinger equation numerically to any desired degree of accuracy. The solutions are needed in molecular spectroscopy, molecular scattering theory and photodissoci- ation theory. They may also be used as a component of a more extensive code for solving the Schrodinger equation in more than one dimension. Versions of this program held in the CPC repository in Mendeley Data acbq_v1_0; FGHFFT; 10.1016/0010-4655(91)90023-E This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)摘要 本文介绍了两款用于求解一维薛定谔方程（Schrödinger equation）束缚态本征值与本征函数的计算机程序（FGHEVEN与FGHFFT）。两款程序均基于傅里叶网格哈密顿方法（Fourier grid Hamiltonian method，J. Chem. Phys. 91 (1989) 3571），该方法兼具极高的简洁性与鲁棒性，其核心为采用动量表象处理动能算符、坐标表象处理势能项。第一款程序（FGHEVEN）基于…… 程序标题：FGHFFT 目录编号：ACBQ_v1_0 问题描述：本程序可通过数值方法求解一维薛定谔方程，求解精度可按需调整。其解可应用于分子光谱学、分子散射理论与光解离理论，亦可作为多维度薛定谔方程求解扩展代码的组成模块。 曼德列数据（Mendeley Data）的CPC仓库中收录的该程序版本：acbq_v1_0; FGHFFT; 10.1016/0010-4655(91)90023-E 本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2019）