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Domain overlap matrices from plane-wave-based methods of electronic structure calculation

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Baranov,  Alexey I.
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Golub, P., & Baranov, A. I. (2016). Domain overlap matrices from plane-wave-based methods of electronic structure calculation. The Journal of Chemical Physics, 145(15): 154107, pp. 1-10. doi:10.1063/1.4964760.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002C-100A-D
Abstract
Plane waves are one of the most popular and efficient basis sets for electronic structure calculations of solids; however, their delocalized nature makes it difficult to employ for them classical orbital-based methods of chemical bonding analysis. The quantum chemical topology approach, introducing chemical concepts via partitioning of real space into chemically meaningful domains, has no difficulties with plane-wave-based basis sets. Many popular tools employed within this approach, for instance delocalization indices, need overlap integrals over these domains-the elements of the so called domain overlap matrices. This article reports an efficient algorithm for evaluation of domain overlap matrix elements for plane-wave-based calculations as well as evaluation of its implementation for one of the most popular projector augmented wave (PAW) methods on the small set of simple and complex solids. The stability of the obtained results with respect to PAW calculation parameters has been investigated, and the comparison of the results with the results from other calculation methods has also been made. Published by AIP Publishing.