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RRS-PBC: a molecular approach for periodic systems

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  • Special Issue Quantum Chemistry for Extended Systems—In honor of Prof. J.M. André for his 70th birthday
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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.

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Authors and Affiliations

  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

    Igor Ying Zhang & Xin Xu

  2. Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, KTH, Stockholm, Sweden

    Igor Ying Zhang, Jun Jiang, Bin Gao & Yi Luo

  3. Heifei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, 230026, China

    Jun Jiang & Yi Luo

Authors
  1. Igor Ying Zhang
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  2. Jun Jiang
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  3. Bin Gao
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  4. Xin Xu
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  5. Yi Luo
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Correspondence to Xin Xu or Yi Luo.

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Zhang, I.Y., Jiang, J., Gao, B. et al. RRS-PBC: a molecular approach for periodic systems. Sci. China Chem. 57, 1399–1404 (2014). https://doi.org/10.1007/s11426-014-5183-y

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  • DOI: https://doi.org/10.1007/s11426-014-5183-y

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