A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set - Archive ouverte HAL Access content directly
Journal Articles Computer Physics Communications Year : 2016

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

(1) , (2) , (2) , (1)
1
2

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.

Dates and versions

cea-01851575 , version 1 (30-07-2018)

Identifiers

Cite

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⟩
105 View
0 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More