Large-scale linear system solver using secondary storage: Self-energy in hybrid nanostructures

Abstract We present a Fortran library which can be used to solve large-scale dense linear systems, A x = b . The library is based on the LU decomposition included in the parallel linear algebra library PLAPACK and on its out-of-core extension POOCLAPACK. The library is complemented with a code which calculates the self-polarization charges and self-energy potential of axially symmetric nanostructures, following an induced charge computation method. Illustrative calculations are provided for hybrid sem... Title of program: HDSS - (Huge Dense System Solver) Catalogue Id: AEHU_v1_0 Nature of problem Huge scale dense systems of linear equations, Ax = B, beyond standard LAPACK capabilities. Application to calculations of self-energy potential in dielectrically mismatched semiconductor quantum dots. Versions of this program held in the CPC repository in Mendeley Data AEHU_v1_0; HDSS - (Huge Dense System Solver); 10.1016/j.cpc.2010.10.021 AEHU_v1_1; Huge Dense System Solver (HDSS); 10.1016/j.cpc.2011.06.010 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要 本文提出一款可用于求解大规模稠密线性方程组 $Aoldsymbol{x} = oldsymbol{b}$ 的Fortran库。该库依托并行线性代数库PLAPACK内置的LU分解（LU decomposition）及其外存扩展库POOCLAPACK构建，并配套搭载一段基于感应电荷计算方法的代码，用于计算轴对称纳米结构的自极化电荷与自能量势。本文提供了混合半导体相关的示例计算（原文此处存在截断）。

程序标题：HDSS——（大规模稠密系统求解器）
目录编号：AEHU_v1_0
问题本质：针对超出标准LAPACK处理能力的大规模稠密线性方程组 $Aoldsymbol{x} = B$ 的求解任务，以及介电失配半导体量子点的自能量势计算。

Mendeley数据的CPC程序库中收录的该程序版本如下：
1. AEHU_v1_0; HDSS - (Huge Dense System Solver); 10.1016/j.cpc.2010.10.021
2. AEHU_v1_1; 大规模稠密系统求解器（HDSS）; 10.1016/j.cpc.2011.06.010

本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2018年）。