A wavelet-based Projector Augmented-Wave (PAW) method: reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set
arXiv:1605.04375 · doi:10.1016/j.cpc.2016.06.012
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.
References in corpus (8)
- Libxc: a library of exchange and correlation functionals for density functional theory
- Truncation of Periodic Image Interactions for Confined Systems
- Efficient solution of Poisson's equation with free boundary conditions
- Accurate and efficient linear scaling DFT calculations with universal applicability
- Electrostatics in Periodic Boundary Conditions and Real-space Corrections
- Efficient and accurate three dimensional Poisson solver for surface problems
- Efficient and accurate solver of the three-dimensional screened and unscreened Poisson's equation with generic boundary conditions
- Multipole-Preserving Quadratures for Discretization of Functions in Real-Space Electronic Structure Calculations