Real-space electronic-structure calculations with a time-saving double-grid technique
Real-space electronic-structure calculations with a time-saving double-grid technique
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DOI：
10.1103/physrevb.72.085115
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发表时间：
2004-12
影响因子：
3.7
通讯作者：
T. Ono;K. Hirose
中科院分区：
文献类型：
--
作者：
T. Ono;K. Hirose
我们提出了一套利用实空间有限差分法进行第一性原理电子结构计算的有效技术。这些技术大大减少了执行积分的开销，包括范数守恒伪势、求解泊松方程和处理具有特定周期性的模型，同时保持了高度的准确性。由于实空间方法本质上是局部的，与传统的平面波方法相比，它们在适用性和灵活性方面具有很多优势，并且有望非常适合于大规模和精确的从头计算。为了证明这些技术的潜在力量，我们提出了原子、分子和螺旋纳米管的电子结构计算的几个应用。
We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve norm-conserving pseudopotentials, solving Poisson equations, and treating models which have specific periodicities, while keeping a high degree of accuracy. Since real-space methods are inherently local, they have a lot of advantages in applicability and flexibility compared with the conventional plane-wave approach, and promise to be well suited for large and accurate {\it ab initio} calculations. In order to demonstrate the potential power of these techniques, we present several applications for electronic structure calculations of atoms, molecules and a helical nanotube.