Density kernel optimization in the ONETEP code
Density kernel optimization in the ONETEP code
复制标题
ONETEP 代码中的密度内核优化
DOI：
10.1088/0953-8984/20/29/294207
复制
发表时间：
2008
期刊：
影响因子：
--
通讯作者：
M. Payne
中科院分区：
文献类型：
--
作者：
P. D. Haynes;Chris;A. Mostofi;M. Payne
ONETEP是一个线性缩放代码，用于在密度泛函理论（DFT）中执行第一原理总能量计算。该方法是基于密度矩阵制定的DFT和涉及的迭代最小化的总能量相对于一组本地轨道和密度核。概述了在文献中提出并在ONETEP中实现的内核优化方法，特别关注必须应用的兼容性，幂等性和规范化的约束。本文提出了一种定位化学势的方法，这对应用归一化约束和分析费米能级附近的电子结构可能是有用的。
ONETEP is a linear scaling code for performing first-principles total energy calculations within density-functional theory (DFT). The method is based on the density-matrix formulation of DFT and involves the iterative minimization of the total energy with respect to a set of local orbitals and a density kernel. An overview is given of the kernel optimization methods proposed in the literature and implemented in ONETEP, focusing in particular on the constraints of compatibility, idempotency and normalization that must be applied. A method is proposed for locating the chemical potential which may be useful in applying the normalization constraint and analysing the electronic structure near the Fermi level.