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arXiv · 1705.07749

Simple way to apply nonlocal van der Waals functionals within all-electron methods

Fabien Tran·Julia Stelzl·David Koller·Thomas Ruh·Peter Blaha
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Abstract

The method based on fast Fourier transforms proposed by G. Rom\'an-P\'erez and J. M. Soler [Phys. Rev. Lett. 103, 096102 (2009)], which allows for a computationally fast implementation of the nonlocal van der Waals (vdW) functionals, has significantly contributed to making the vdW functionals popular in solid-state physics. However, the Rom\'an-P\'erez-Soler method relies on a plane-wave expansion of the electron density; therefore it can not be applied readily to all-electron densities for which an unaffordable number of plane waves would be required for an accurate expansion. In this work, we present the results for the lattice constant and binding energy of solids that were obtained by applying a smoothing procedure to the all-electron density calculated with the linearized augmented plane-wave method. The smoothing procedure has the advantages of being very simple to implement, basis-set independent, and allowing the calculation of the potential. It is also shown that the results agree very well with those from the literature that were obtained with the projector augmented wave method.

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Fabien Tran, Julia Stelzl, David Koller, Thomas Ruh, Peter Blaha. 2017-05-22. Simple way to apply nonlocal van der Waals functionals within all-electron methods. https://doi.org/10.1103/physrevb.96.054103

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