A many-electron perturbation theory study of the hexagonal boron nitride bilayer system*Report as inadecuate




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The European Physical Journal B

, 89:235

Topical issue: Ψk Volker Heine Young Investigator Award – 2015 Finalists

Abstract

In this article we explore methods to reduce the computational cost in many-electron wave function expansions including explicit correlation and compact one-electron basis sets for the virtual orbitals. These methods are applied to the calculation of the interlayer binding energy of the h-BN bilayer system. We summarize the optimized interlayer distances as well as their binding energies for various stacking faults on different levels of theory including second-order Møller-Plesset perturbation theory and the random phase approximation. Furthermore, we investigate the asymptotic behavior of the binding energy at large interlayer separation and find that it decays as D in agreement with theoretical predictions, where D is the interlayer distance.

Contribution to the Topical Issue -Ψk Volker Heine Young Investigator Award – 2015 Finalists-, edited by Angel Rubio and Risto Nieminen.

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Author: Felix Hummel - Thomas Gruber - Andreas Grüneis

Source: https://link.springer.com/



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