用有限元多重网格法快速精确地计算分子Hartree-Fock
Fast and accurate molecular Hartree-Fock with a finite-element multigrid method
摘要：
本文提出了一种求解双原子分子有限元Hartree-Fock方程的多重网格方法。它被证明是快速和准确的，时间的努力线性依赖于变量的数量。给出了LiH、BH、N_2分子和Be原子的计算结果，其结果与原子程序的精确值吻合得很好。通过应用外推方案获得了最高的精度，我们与其他数值方法进行比较。对于N_2，我们得到的精度低于1 nHartree。
英文摘要：
We present a multigrid scheme for the solution of finite-element Hartree-Fock equations for diatomic molecules. It is shown to be fast and accurate, the time effort depending linearly on the number of variables. Results are given for the molecules LiH, BH, N_2 and for the Be atom in our molecular grid which agrees very well with accurate values from an atomic code. Highest accuracies were obtained by applying an extrapolation scheme; we compare with other numerical methods. For N_2 we get an accuracy below 1 nHartree.
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