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

Simple way to apply nonlocal van der Waals functionals within all-electron methods The method based on fast Fourier transforms proposed by G. Román-Pérez and J. M. Soler [Phys. Rev. Lett. 103, 096102 (2009)PRLTAO0031-900710.1103/PhysRevLett.103.096102], 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 Román-Pérez-Soler method relies on a plane-wave expansion of the electron density; therefore it cannot 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

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

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

Abstract

The method based on fast Fourier transforms proposed by G. Román-Pérez and J. M. Soler [Phys. Rev. Lett. 103, 096102 (2009)PRLTAO0031-900710.1103/PhysRevLett.103.096102], 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 Román-Pérez-Soler method relies on a plane-wave expansion of the electron density; therefore it cannot 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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Publisher
The American Physical Society
Copyright
Copyright © ©2017 American Physical Society
ISSN
1098-0121
eISSN
1550-235X
D.O.I.
10.1103/PhysRevB.96.054103
Publisher site
See Article on Publisher Site

Abstract

The method based on fast Fourier transforms proposed by G. Román-Pérez and J. M. Soler [Phys. Rev. Lett. 103, 096102 (2009)PRLTAO0031-900710.1103/PhysRevLett.103.096102], 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 Román-Pérez-Soler method relies on a plane-wave expansion of the electron density; therefore it cannot 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.

Journal

Physical Review BAmerican Physical Society (APS)

Published: Aug 2, 2017

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