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Role of nonspherical double counting in DFT plus DMFT: total energy and structural optimization of pnictide superconductors
- 1.0498421 - FZÚ 2019 RIV US eng J - Journal Article
Kristanovski, O. - Shick, Alexander - Lechermann, F. - Lichtenstein, A.I.
Role of nonspherical double counting in DFT plus DMFT: total energy and structural optimization of pnictide superconductors.
Physical Review B. Roč. 97, č. 20 (2018), s. 1-4, č. článku 201116. ISSN 2469-9950. E-ISSN 2469-9969
R&D Projects: GA ČR GA18-06240S
Institutional support: RVO:68378271
Keywords : ground-state properties * mean-field theory * electronic-structure * systems * metals * insulators
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.736, year: 2018
A simple scheme for avoiding nonspherical double counting in the combination of density functional theory with dynamical mean-field theory (DFT+DMFT) is developed. It is applied to total-energy calculations and structural optimization of the pnictide superconductor LaFeAsO. The results are compared to a recently proposed.
Permanent Link: http://hdl.handle.net/11104/0290794
Number of the records: 1