RECORD
Extension of the basis set of linearized augmented plane wave method (LAPW) by using supplemented tight binding basis functions
Materials Science · Submitted 19 Mar 2015
abstract compiled · 2026-09-23 · no language-model review
The authors' main claim We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.
The compiled record
The paper's own sentences, arranged. Each label is drawn from a closed vocabulary; the number beside it is the probability the classifier gave that label. Numbers in the tables are the authors', checked by code. No sentence in this record was written by a model.
Open the compiled record
The abstract, sentence by sentence
In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the $\dot{u}_l-$component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.
background contribution method result interpretation main claim
| # | sentence | role | the authors' own work | states the main conclusion | strength |
|---|---|---|---|---|---|
| s0 | In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). | contribution 0.91 | 0.87 | 0.13 | asserted 1.00 |
| s1 | We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. | method 0.47 | 0.88 | 0.18 | asserted 0.99 |
| s2 | We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). | background 0.63 | 0.48 | 0.06 | asserted 1.00 |
| s3 | In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. | contribution 0.40 | 0.88 | 0.19 | asserted 1.00 |
| s4 | The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the $\dot{u}_l-$component in the canonical LAPW method. | interpretation 0.95 | 0.65 | 0.07 | asserted 0.99 |
| s5 | We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. | contribution 0.50 | 0.95 | 0.06 | asserted 0.98 |
| s6 | We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets. | result 1.00 | 0.96 | 0.66 | asserted 1.00 |
What was examined, and what was not
- arXiv listing abstract v2
- full text
- figures and tables
- references and citing sentences
- relations to other papers
- P abstract
- S sections
- T body sentences
- C citations
- R cross-paper relations
The paper
Original abstract
In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the $\dot{u}_l-$component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.
Human review
How the literature uses it
1 arXiv paper cite this in 1 sentence
Papers citing it
Uses its method or tool 1 paper
-
Finally, we have carried out ab initio numerical calculations inside and outside the nuclear region within the density functional method (DFT) taking the full account of the electron self-consistent field by employing the atomic part of the code [ref] .
Magnetic hyperfine structure of the ground-state doublet in highly charged ions $^{229}$Th$^{89+,87+}$ and the Bohr-Weisskopf effect · Calculation of electron wave functions · 1.00
Discussion
Know something about this paper? Leave a comment, or highlight any passage above to comment on it.