Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals.
Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals.
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DOI：
10.1063/1.1787832
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发表时间：
2004-09
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影响因子：
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通讯作者：
T. Miyazaki;D. Bowler;R. Choudhury;M. Gillan
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文献类型：
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作者：
T. Miyazaki;D. Bowler;R. Choudhury;M. Gillan
基于密度泛函理论、赝势和定域轨道基组的电子结构方法提供了一系列用于模拟复杂凝聚态系统的技术，具有广泛的精度和计算速度。我们分析了原子力的算法之间的关系，在这个层次的技术，从经验的紧束缚从头算紧束缚到完整的从头算。分析给出了一个统一的概述的力算法内应用的技术无论是基于对角化或线性缩放的方法。这些力的算法的使用说明了实际的计算与CONQUEST代码，其中不同的技术层次中应用在一个协调一致的方式。
Electronic structure methods based on density-functional theory, pseudopotentials, and local-orbital basis sets offer a hierarchy of techniques for modeling complex condensed-matter systems with a wide range of precisions and computational speeds. We analyze the relationships between the algorithms for atomic forces in this hierarchy of techniques, going from empirical tight-binding through ab initio tight-binding to full ab initio. The analysis gives a unified overview of the force algorithms as applied within techniques based either on diagonalization or on linear-scaling approaches. The use of these force algorithms is illustrated by practical calculations with the CONQUEST code, in which different techniques in the hierarchy are applied in a concerted manner.