RRS-PBC: a molecular approach for periodic systems
2014 (English)In: Science China Chemistry, ISSN 1674-7291, Vol. 57, no 10, 1399-1404 p.Article in journal (Refereed) Published
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.
periodic boundary condition, finite cluster model, boundary effects, band structures
IdentifiersURN: urn:nbn:se:kth:diva-154754DOI: 10.1007/s11426-014-5183-yISI: 000342463000011ScopusID: 2-s2.0-84907509252OAI: oai:DiVA.org:kth-154754DiVA: diva2:763066
FunderSwedish Research Council
QC 201411132014-11-132014-10-272014-11-13Bibliographically approved