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RRS-PBC: a molecular approach for periodic systems
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Fudan University Shanghai, China.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. University of Science and Technology of China Hefei, China.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
Fudan University Shanghai, China.
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2014 (English)In: Science China Chemistry, ISSN 1674-7291, Vol. 57, no 10, 1399-1404 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2014. Vol. 57, no 10, 1399-1404 p.
Keyword [en]
periodic boundary condition, finite cluster model, boundary effects, band structures
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-154754DOI: 10.1007/s11426-014-5183-yISI: 000342463000011Scopus ID: 2-s2.0-84907509252OAI: oai:DiVA.org:kth-154754DiVA: diva2:763066
Funder
Swedish Research Council
Note

QC 20141113

Available from: 2014-11-13 Created: 2014-10-27 Last updated: 2016-12-01Bibliographically approved

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