First-principles norm-conserving pseudopotential with explicit incorporation of semicore states
First-principles norm-conserving pseudopotential with explicit incorporation of semicore states
复制标题
显式结合半核态的第一性原理守范赝势
DOI：
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发表时间：
2003
期刊：
影响因子：
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通讯作者：
J. Martins
中科院分区：
文献类型：
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作者：
C. L. Reis;J. M. Pacheco;J. Martins
我们发展了一种赝势产生方案，它系统地提供了第一原理的、可转移的、范数守恒的赝势，其中除了标准价电子外，还包括半核电子。该方案改善了某些过渡金属多原子系统的赝势的质量，其中半核态在这些系统的化学键中起到了积极的作用。该方法被用来产生钛和铜的赝势，作为过渡金属的极限例子，然后被用来研究同核二聚体和这些元素的块体固体的结构性质。所获得的结果表明，在所有情况下，赝势结果与相同体系的基准全电子计算之间都获得了极好的一致性。
We develop a pseudopotential generation scheme which provides, in a systematic way, first-principles, transferable, norm-conserving pseudopotentials which include, in addition to standard valence electrons, semicore electrons. The scheme improves the quality of the pseudopotential for some transition metal polyatomic systems where the semicore states can play an active role in the chemical bonding of those systems. The method is employed to generate pseudopotentials for Ti and Cu, taken as limiting examples of $3d$ transition metals, which are then used to study the structural properties of both homonuclear dimers and the bulk solid of these elements. The results obtained put in evidence the excellent agreement obtained in all cases between the pseudopotential results and benchmark all-electron calculations for the same systems.