|
|||||
|
|
RRS-PBC: a molecular approach for periodic systems |
|
| Authors: | Igor Ying Zhang Jun Jiang Bin Gao Xin Xu Yi Luo |
| Affiliation: | 1. Laboratory for Computational Physical Science, Ministry of Education; Shanghai Key Laboratory Mol Catalysis & Innovative Materals, Collaborative Innovation Center of Chemistry for Energy Materials; Department of Chemistry, Fudan University, Shanghai, 200433, China 2. Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, KTH, Stockholm, Sweden 3. Heifei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, 230026, China |
| Abstract: | Technically, when dealing with a perfect crystal, methods in k-(reciprocal) space that impose periodic boundary conditions(PBC) in conjunction with plane-wave basis sets are widely used. Chemists, however, tend to think of a solid as a giant molecule, which offers a molecular way to describe a solid by using a finite cluster model(FCM). However, FCM may fail to simulate a perfect crystal due to its inevitable boundary effects. We propose an RRS-PBC method that extracts the k-space information of a perfect crystalline solid out of a reduced real space(RRS) of an FCM. We show that the inevitable boundary effects in an FCM are eliminated naturally to achieve converged high-quality band structures. |
| Keywords: | periodic boundary condition finite cluster model boundary effects band structures |
| 本文献已被 CNKI SpringerLink 等数据库收录！ | |