PROJECTOR AUGMENTED-WAVE METHOD
PROJECTOR AUGMENTED-WAVE METHOD
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DOI：
10.1103/physrevb.50.17953
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发表时间：
1994-12-15
影响因子：
3.7
通讯作者：
BLOCHL, PE
中科院分区：
文献类型：
--
作者：
BLOCHL, PE
介绍了一种将赝势法和线性增强平面波法自然推广的电子结构计算方法。该方法允许使用Car和Parrinello的原始虚构拉格朗日方法进行高质量的第一性原理分子动力学计算。与LAPW方法一样，它可以用于处理第一行和过渡金属元素，并且可以获得完整的波函数。对增广过程进行了推广，即部分波的扩展不是由包络函数在某个松饼半径处的值和导数决定的，而是由与局部投影函数的重叠决定的。基于广义可分离伪势的伪势方法可以通过一个简单的近似得到。
An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way. The method allows high-quality first-principles molecular-dynamics calculations to be performed using the original fictitious Lagrangian approach of Car and Parrinello. Like the LAPW method it can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function. The augmentation procedure is generalized in that partial-wave expansions are not determined by the value and the derivative of the envelope function at some muffin-tin radius, but rather by the overlap with localized projector functions. The pseudopotential approach based on generalized separable pseudopotentials can be regained by a simple approximation.