RRS-PBC: a molecular approach for periodic systems  

作　　者：ZHANG Igor Ying JIANG Jun GAO Bin XU Xin LUO Yi 

机构地区：[1]Laboratory for Computational Physical Science, Ministry of Education [2]Shanghai Key Laboratory Mol Catalysis & Innovative Materals,Collaborative Innovation Center of Chemistry for Energy Materials [3]Department of Chemistry, Fudan University [4]Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, KTH, Sweden [5]Heifei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China

出　　处：《Science China Chemistry》2014年第10期1399-1404,共6页中国科学（化学英文版）

基　　金：sponsored by the National Natural Science Foundation of China(21133004,91027044);the National Basic Research Program of China(2013CB834606,2011CB808505);the Swedish Research Council,and the Swedish National Infrastructure for Computing

摘　　要：Technically, when dealing with a perfect crystal, methods （PBC） in conjunction with plane-wave basis sets are widely in k-（reciprocal） space that impose periodic boundary conditions used. Chemists, however, tend to think of a solid as a giant mole- cule, which offers a molecular way to describe a solid by using a finite cluster model （FCM）. However, FCM may fail to sim- ulate a perfect crystal due to its inevitable boundary effects. We propose an RRS-PBC method that extracts the k-space infor- mation 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.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.

关 键 词：periodic boundary condition finite cluster model boundary effects band structures 

分 类 号：O641[理学—物理化学]