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A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set

T. Rangel 1 Damien Caliste 2 Luigi Genovese 2 Marc Torrent 1
1 DAM/DIF - DAM Île-de-France
2 LSIM [?-2019] - Laboratory of Atomistic Simulation [?-2019]
MEM - Modélisation et Exploration des Matériaux : DRF/IRIG/MEM
Abstract : We present a Projector Augmented-Wave (PAW) method based on a wavelet basis set. We implemented our wavelet-PAW method as a PAW library in the ABINIT package [http://www.abinit.org] and into BigDFT [http://www.bigdft.org]. We test our implementation in prototypical systems to illustrate the potential usage of our code. By using the wavelet-PAW method, we can simulate charged and special boundary condition systems with frozen-core all-electron precision. Furthermore, our work paves the way to large-scale and potentially order-N simulations within a PAW method. (C) 2016 Elsevier B.V. All rights reserved.
Keywords : Wavelets PAW Density Functional Theory Electronic structure Periodic Boundary-Conditions Space Gaussian Pseudopotentials Total-Energy Calculations Ab-Initio Poissons-Equation DFT
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Journal articles
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https://hal-cea.archives-ouvertes.fr/cea-01851575
Contributor : Jérôme Planès <>
Submitted on : Monday, July 30, 2018 - 2:31:52 PM
Last modification on : Monday, July 20, 2020 - 2:12:02 PM

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T. Rangel, Damien Caliste, Luigi Genovese, Marc Torrent. A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set. Computer Physics Communications, Elsevier, 2016, 208, pp.1-8. ⟨10.1016/j.cpc.2016.06.012⟩. ⟨cea-01851575⟩

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