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arXiv 1002.28242010-02-15physics.chem-ph

原子和分子在直角坐标网格中的赝势密度泛函处理

Pseudopotential density functional treament of atoms and molecules in cartesian coordinate grid

Amlan K. Roy

备注：: 19 pages, 2 figures,
发表信息：: chemical physics letters, 461, 142-149 (2008)
DOI：: 10.1016/j.cplett.2008.06.076

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摘要：

这是我们最近提出的在DFT框架下用直角坐标网格计算原子和分子赝势的工作（参考文献[21]）的后续工作。详细的结果表明，同样的一组较大的物种（5个原子，53个分子）和交换相关泛函（本地，非本地）的有用性，适用性。将总能量、组分能量、电离能、原子化能、本征值、势能曲线与现有文献数据进行了比较，结果表明两者吻合较好。此外，一系列分子的HOMO能量显示出显着的改善，通过使用Leeuwen-Baerends交换势，相比于其他功能考虑。尽可能与实验进行比较。

英文摘要：

This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness, applicability of the same for a larger set of species (5 atoms; 53 molecules) and exchange-correlation functionals (local, nonlocal). A thorough comparison on total, component, ionization, atomization energies, eigenvalues, potential energy curves with available literature data shows excellent agreement. Additionally, HOMO energies for a series of molecules show significant improvements by using the Leeuwen-Baerends exchange potential, compared to other functionals considered. Comparison with experiments has been made, wherever possible.

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