论文标题
基于量子化学的优化
On basis set optimisation in quantum chemistry
论文作者
论文摘要
在本文中，我们提出了一般标准，以在量子化学中构建最佳的原子基础集。我们特别关注两个标准，一个基于系统的地面一体密度矩阵，另一个基于基于基态能量的标准。然后，对这两个标准的性能进行数值测试，并根据参数化的特征值问题进行比较，该问题对应于双原子分子的基态分离的一维玩具版本。
In this article, we propose general criteria to construct optimal atomic centered basis sets in quantum chemistry. We focus in particular on two criteria, one based on the ground-state one-body density matrix of the system and the other based on the ground-state energy. The performance of these two criteria are then numerically tested and compared on a parametrized eigenvalue problem, which corresponds to a one-dimensional toy version of the ground-state dissociation of a diatomic molecule.
