Optimized ultrasoft pseudopotentials

被引:2
作者
Fujiwara, T
Hoshi, T
机构
[1] Department of Applied Physics, University of Tokyo, Bunkyo-ku
关键词
first principle molecular dynamical simulation; ultra-soft pseudopotential; real space method;
D O I
10.1143/JPSJ.66.1723
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Optimization of ultrasoft pseudopotentials is discussed from two points, i.e. (1) parametrization and function forms of pseudo-wavefunctions and local part of pseudopotentials, and (2) pseudization of augmentation charge. The cutoff energy for the Fourier components of the nonlocal part of the ultrasoft pseudopotential should be carefully chosen, because calculated cohesive energy often changes drastically with a change of the cutoff energy for the non-local part. Proposed optimization for the pseudized augmentation charge can efficiently make short wavelength components vanish. Examples of pseudopotentials are shown for a carbon atom. Charge density and cohesive energy are exemplified for diamond.
引用
收藏
页码:1723 / 1729
页数:7
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