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 - Laboratory of Atomistic Simulation

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

Domains: Physics [physics]

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, 2016, 208, pp.1-8. ⟨10.1016/j.cpc.2016.06.012⟩. ⟨cea-01851575⟩