DFTB+, a sparse matrix-based implementation of the DFTB method
DFTB+, a sparse matrix-based implementation of the DFTB method
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DOI：
10.1021/jp070186p
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发表时间：
2007-07-05
影响因子：
2.9
通讯作者：
Frauenheim, Th.
中科院分区：
文献类型：
--
作者：
Aradi, B.;Hourahine, B.;Frauenheim, Th.
一个新的Fortran 95实现的DFTB（密度泛函为基础的紧束缚）的方法已经开发出来，其中的稀疏性的DFTB方程组已被利用。传统的稠密代数仅用于计算系统的本征问题和长程库仑项，但计划使用O（N）或O（N-2）模块来取代这些所需的小代码部分。详细讨论了稀疏存储结构，并简要概述了新代码的其他功能。
A new Fortran 95 implementation of the DFTB (density functional-based tight binding) method has been developed, where the sparsity of the DFTB system of equations has been exploited. Conventional dense algebra is used only to evaluate the eigenproblems of the system and long-range Coulombic terms, but drop-in O(N) or O(N-2) modules are planned to replace the small code sections that these entail. The developed sparse storage structure is discussed in detail, and a short overview of other features of the new code is given.