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 -4 in agreement with theoretical predictions, where D is the interlayer distance.
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Contribution to the Topical Issue “Ψk Volker Heine Young Investigator Award – 2015 Finalists”, edited by Angel Rubio and Risto Nieminen.
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Hummel, F., Gruber, T. & Grüneis, A. A many-electron perturbation theory study of the hexagonal boron nitride bilayer system*. Eur. Phys. J. B 89, 235 (2016). https://doi.org/10.1140/epjb/e2016-70177-4
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DOI: https://doi.org/10.1140/epjb/e2016-70177-4