Xiang H J, Li Zhenyu, Liang W Z, Yang Jinlong, Hou J G, Zhu Qingshi
Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
J Chem Phys. 2006 Jun 21;124(23):234108. doi: 10.1063/1.2207622.
We have developed a linear scaling algorithm for calculating maximally localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried out to get the density matrix (DM). Through a projection of the DM onto atomic orbitals and a subsequent O(N) orthogonalization, we obtain initial orthogonal localized orbitals. These orbitals can be maximally localized in linear scaling by simple Jacobi sweeps. Our O(N) method is validated by applying it to water molecule and wurtzite ZnO. The linear scaling behavior of the new method is demonstrated by computing the MLWFs of boron nitride nanotubes.
我们已经开发了一种线性缩放算法，用于使用原子轨道基组计算最大局域化万尼尔函数（MLWFs）。通过进行一次O(N)基态计算来获得密度矩阵（DM）。通过将DM投影到原子轨道上并随后进行O(N)正交化，我们得到初始正交局域化轨道。通过简单的雅可比扫描，这些轨道可以在线性缩放中实现最大程度的局域化。我们的O(N)方法通过应用于水分子和纤锌矿型ZnO得到了验证。通过计算氮化硼纳米管的MLWFs，证明了新方法的线性缩放行为。
