Smart local orbitals for efficient calculations within density functional theory and beyond
Metadata only
Date
2020-11-21Type
- Journal Article
ETH Bibliography
yes
Altmetrics
Abstract
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also poses a fundamental problem for the interpretation of the results. We present a way to obtain a reduced basis set of atomic orbitals through the subdiagonalization of each atomic block of the Hamiltonian. The resulting local orbitals (LOs) inherit the information of the local crystal field. In the LO basis, it becomes apparent that the Hamiltonian is nearly block-diagonal, and we demonstrate that it is possible to keep only a subset of relevant LOs that provide an accurate description of the physics around the Fermi level. This reduces to some extent the redundancy of the original basis set, and at the same time, it allows one to perform post-processing of DFT calculations, ranging from the interpretation of electron transport to extracting effective tight-binding Hamiltonians, very efficiently and without sacrificing the accuracy of the results. Show more
Publication status
publishedExternal links
Journal / series
The Journal of Chemical PhysicsVolume
Pages / Article No.
Publisher
American Institute of PhysicsOrganisational unit
03925 - Luisier, Mathieu / Luisier, Mathieu
More
Show all metadata
ETH Bibliography
yes
Altmetrics