Basis functions for linear-scaling first-principles calculations
Basis functions for linear-scaling first-principles calculations
复制标题
线性缩放第一原理计算的基函数
DOI：
10.1103/physrevb.55.13485
复制
发表时间：
1996
影响因子：
3.7
通讯作者：
C. Goringe
中科院分区：
文献类型：
--
作者：
E. Hernández;M. Gillan;C. Goringe
在最近报道的密度泛函赝势计算的线性标度方法的框架中，我们研究了使用局部基函数进行此类工作。这些基函数（称为“blip函数”）以网格的点为中心，并且在围绕每个网格点的有限域之外完全消失。我们分析了blip-function基组和标准赝势方法中使用的平面波基础之间的关系，推导出两者近似等价的标准，并描述了这些标准的实际测试。技术提出了使用blip函数基组在线性尺度计算，和这些技术的数值测试报告为Si晶体使用本地和非本地赝势。我们发现快速收敛的总能量的值由标准的平面波计算的线性尺度局域轨道的半径增加。
In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work. These basis functions (referred to as ``blip functions'') are centered on the points of a grid, and vanish exactly outside a limited domain surrounding each grid point. We analyze the relation between blip-function basis sets and the plane-wave basis used in standard pseudopotential methods, derive criteria for the approximate equivalence of the two, and describe practical tests of these criteria. Techniques are presented for using blip-function basis sets in linear-scaling calculations, and numerical tests of these techniques are reported for Si crystals using both local and nonlocal pseudopotentials. We find rapid convergence of the total energy to the values given by standard plane-wave calculations as the radius of the linear-scaling localized orbitals is increased.