平面波赝势

1
PW-PP
...采用基于密度泛函理论(DFT)的平面波赝势(PW-PP)方法, 计算了LiAlH4分解反应中各个产物的晶胞参数、电子结构、生成焓和分解反应的反应焓.

短语

1
使用基于密度泛函理论的第一原理平面波赝势法，研究了W原子链的结构稳定性和电子结构性质。
The structural stabilities and electronic structures of W atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory.
2
结果表明，采用LDA的平面波赝势方法和DFPT方法计算铅的电子结构和声子能量切实可行，计算结果可靠。
The results reveal that it is viable to calculate the electron structure and phonon energy of lead using LDA and DFPT methods, and the calculated results are credible.
3
运用密度泛函平面波赝势方法（PWP）和广义梯度近似（GGA），对替代式掺杂钒（V）的闪锌矿（ZnS）的超晶胞电子结构进行了计算。
The optical properties and electrical structure of V in ZnS supercell have been computed by means of plane wave pseudo-potential method(PWP) with generalized gradient approximation(GGA).

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