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Smart local orbitals for efficient calculations within density functional theory and beyond

Guido Gandus1*, Angelo Valli2*, Daniele Passerone1*, Robert Stadler2*

1 Empa, Swiss Federal Laboratories for Materials Science and Technology, CH-8600 Dübendorf, Switzerland

2 Institute for Theoretical Physics, TU Wien, A-1040 Vienna, Austria

* Corresponding authors emails: guido.gandus@empa.ch, angelo.valli@gmail.com, daniele.passerone@empa.ch, robert.stadler@tuwien.ac.at
DOI10.24435/materialscloud:33-h8 [version v1]

Publication date: Jan 19, 2021

How to cite this record

Guido Gandus, Angelo Valli, Daniele Passerone, Robert Stadler, Smart local orbitals for efficient calculations within density functional theory and beyond, Materials Cloud Archive 2021.12 (2021), doi: 10.24435/materialscloud:33-h8.

Description

The record contains data to support our research findings regarding the development of a novel method for deriving localized basis sets in the projector augmented wave formalism, allowing 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.

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License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference (Paper in which the method and results are described)
G. Gandus, A. Valli, D. Passerone, R. Stadler, J. Chem. Phys. 153 (19), 194103 (2020). doi:10.1063/5.0021821

Keywords

MARVEL/DD3 Transport Minimal basis sets Subdiagonalization

Version history:

2021.12 (version v1) [This version] Jan 19, 2021 DOI10.24435/materialscloud:33-h8