Density functional theory plus dynamical mean-field theory with natural atomic orbital projectors

Cited 2 time in webofscience Cited 0 time in scopus
  • Hit : 186
  • Download : 0
We introduce natural atomic orbitals as the local projector to define the correlated subspace for DFT+DMFT (density functional theory plus dynamical mean-field theory) calculation. The natural atomic orbitals are found to be stably constructed against the number and the radius of basis orbitals. It can also be self-consistently updated inside the DFT+DMFT loop. The spatial localization, electron occupation and the degree of correlation are investigated and compared with other conventional techniques. As a "natural" choice to describe the electron numbers, adopting natural atomic orbitals has advantage in terms of electron number counting. We further explore the reduction of computation cost by separating correlated orbitals into two subgroups based on the orbital occupancy. Our new recipe can serve as a useful choice for DFT+DMFT and related methods.
Publisher
AMER PHYSICAL SOC
Issue Date
2019-09
Language
English
Article Type
Article
Citation

PHYSICAL REVIEW B, v.100, no.11, pp.115151

ISSN
2469-9950
DOI
10.1103/PhysRevB.100.115151
URI
http://hdl.handle.net/10203/268048
Appears in Collection
PH-Journal Papers(저널논문)
Files in This Item
There are no files associated with this item.
This item is cited by other documents in WoS
⊙ Detail Information in WoSⓡ Click to see webofscience_button
⊙ Cited 2 items in WoS Click to see citing articles in records_button

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0