Pseudospherical integration scheme for electronic-structure calculations.
Pseudospherical integration scheme for electronic-structure calculations.
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用于电子结构计算的赝球积分方案。
DOI：
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发表时间：
1989
期刊：
影响因子：
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通讯作者：
Painter
中科院分区：
文献类型：
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作者：
Averill;Painter
当代的电子结构方法避免形状近似，但在这样做遇到的困难的问题，复杂的填隙体积的积分评价。在本文中，我们提出了一个简单而有效的技术，适用于快速收敛的高斯乘积公式一般间隙区域。像最近的方法Boerrigter，te Velde和Baerends，它是基于分割空间到Voronoi细胞和原子球。在目前的工作中，引入一个一般的伪球局部坐标系统一的集成程序和效果的简化方法。一个系统的程序推导出用于确定所需的高斯点的数量为指定级别的数值精度。
Contemporary electronic-structure methods avoid shape approximations but in doing so encounter the difficult problem of integral evaluation over complicated interstitial volumes. In this paper, we present a simple and efficient technique for applying rapidly convergent Gaussian product formulas to general interstitial regions. Like the recent methods of Boerrigter, te Velde, and Baerends, it is based upon partitioning space into Voronoi cells and atomic spheres. In the present work, introduction of a general pseudospherical local-coordinate system unifies the integration procedures and effects a simplified approach. A systematic procedure is derived for determining the number of Gaussian points required for a specified level of numerical precision.