RRS-PBC: a molecular approach for periodic systems

来源 :Science China(Chemistry) | 被引量 : 0次 | 上传用户:ytx200909
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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. 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 about naturally to converging high-quality band structures.
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