A comparison of linear scaling tight-binding methods
A comparison of linear scaling tight-binding methods
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DOI：
10.1088/0965-0393/5/3/002
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发表时间：
1997-05-01
影响因子：
1.8
通讯作者：
Pettifor, DG
中科院分区：
文献类型：
--
作者：
Bowler, DR;Aoki, M;Pettifor, DG
四个线性标度紧束缚方法（密度矩阵方法，键序势，全局密度的状态方法，和费米算符展开）进行了描述和比较，以显示相对的计算效率为一个给定的精度。探索了各种示例系统：绝缘体（金刚石结构中的碳），半导体（硅），过渡金属（钛）和分子（苯）。密度矩阵方法被证明是最有效的系统具有狭窄的功能，在他们的能隙，而基于递归的时刻的方法被证明是最有效的金属系统。
Four linear scaling tight-binding methods (the density matrix method, bond order potentials, the global density of states method, and the Fermi operator expansion) are described and compared to show relative computational efficiency for a given accuracy. Various example systems are explored: an insulator (carbon in the diamond structure), a semiconductor (silicon), a transition metal (titanium) and a molecule (benzene). The density matrix method proves to be most efficient for systems with narrow features in their energy gaps, while recursion-based moments methods prove to be most efficient for metallic systems.