2014
DOI: 10.1103/physrevb.90.085134
|View full text |Cite
|
Sign up to set email alerts
|

Testing the Jacob's ladder of density functionals for electronic structure and magnetism of rutileVO2

Abstract: We employ semilocal density functionals (LSDA, PBE GGA, and meta-GGAs), LSDA+U, a nonlocal range-separated hybrid functional (HSE06), and the random phase approximation (RPA), to assess their performances for the groundstate magnetism and electronic structure of a strongly-correlated metal, rutile VO 2 . Using recent quantum Monte Carlo results as the benchmark, all tested semilocal and hybrid functionals as well as RPA (with PBE inputs) predict the correct magnetic ground states for R-VO 2 . The observed para… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
3
1
1

Citation Types

2
13
0

Year Published

2016
2016
2024
2024

Publication Types

Select...
9

Relationship

0
9

Authors

Journals

citations
Cited by 24 publications
(15 citation statements)
references
References 67 publications
2
13
0
Order By: Relevance
“…In this study we use density functional theory (DFT) to predict the origin of the VO 2 transition entropy. The applicability of DFT to describe the transition metal oxide class of solids depends sensitively on technical details [23,24]. We use non-spin-polarized calculations based on the PBE exchange correlation functional [25], with on-site Coulomb correction U eff = 3 eV [26].…”
Section: Introductionmentioning
confidence: 99%
“…In this study we use density functional theory (DFT) to predict the origin of the VO 2 transition entropy. The applicability of DFT to describe the transition metal oxide class of solids depends sensitively on technical details [23,24]. We use non-spin-polarized calculations based on the PBE exchange correlation functional [25], with on-site Coulomb correction U eff = 3 eV [26].…”
Section: Introductionmentioning
confidence: 99%
“…In the random-phase approximation (RPA), this kernel is simply taken to be zero. However, although RPA is accurate for many ground-state properties [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] it fails to describe excitons at insulators and semiconductors.…”
Section: Introductionmentioning
confidence: 99%
“…However, in contrast to what is discussed for the wave function theory, it is not possible to improve the density functionals in a systematic way. A possible DFT hierarchy is given by the ‘Jacob’s Ladder’ depicted by Perdew (see Figure 2 ) [ 33 ]. Starting from the ‘Earth’ level, related to the HF theory, each rung contains new physical content that is missing in lower rungs, hence improved accuracy should be attainable at each higher level.…”
Section: Methodsmentioning
confidence: 99%