Efficient projector expansion for the ab initio LCAO method
Efficient projector expansion for the ab initio LCAO method
复制标题
DOI：
10.1103/physrevb.72.045121
复制
发表时间：
2005-07-01
影响因子：
3.7
通讯作者：
Kino, H
中科院分区：
文献类型：
--
作者：
Ozaki, T;Kino, H
提出了一种利用赝势和原子基函数高效、准确地实现第一性原理电子结构计算的投影展开方法。通过用可分离投影展开表示原子核附近快速变化的局部势，在不增加计算量的情况下，显著降低了正则实空间网格积分的难度。为了说明这种能力，表明该方法不仅显著地抑制了弱相互作用（如氢键）中原子位移的能量曲线的伪振荡，而且在适度的网格细度内抑制了几何优化中优化结构对实际空间网格相对位置的依赖。
A projector expansion method is presented for an efficient and accurate implementation of the first-principles electronic structure calculations using pseudopotentials and atomic basis functions. By expressing the rapidly varying local potential in the vicinity of nuclei by a separable projector expansion, the difficulty involved in the grid integration using the regular real-space grid is remarkably reduced without increasing the computational effort. To illustrate the capability, it is shown that the proposed method significantly suppresses not only a spurious oscillation in the energy curve for the atomic displacement involved in a weak interaction such as hydrogen bonding, but also the dependence of optimized structure on relative position to the real-space grid in the geometry optimization within a modest grid fineness.