PMID- 16375511
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20070727
LR  - 20051226
IS  - 0021-9606 (Print)
IS  - 0021-9606 (Linking)
VI  - 123
IP  - 17
DP  - 2005 Nov 1
TI  - Energy band gaps and lattice parameters evaluated with the 
      Heyd-Scuseria-Ernzerhof screened hybrid functional.
PG  - 174101
AB  - This work assesses the Heyd-Scuseria-Ernzerhof (HSE) screened Coulomb hybrid 
      density functional for the prediction of lattice constants and band gaps using a 
      set of 40 simple and binary semiconductors. An extensive analysis of both basis 
      set and relativistic effects is given. Results are compared with established pure 
      density functionals. For lattice constants, HSE outperforms local spin-density 
      approximation (LSDA) with a mean absolute error (MAE) of 0.037 A for HSE vs 0.047 
      A for LSDA. For this specific test set, all pure functionals tested produce MAEs 
      for band gaps of 1.0-1.3 eV, consistent with the very well-known fact that pure 
      functionals severely underestimate this property. On the other hand, HSE yields a 
      MAE smaller than 0.3 eV. Importantly, HSE correctly predicts semiconducting 
      behavior in systems where pure functionals erroneously predict a metal, such as, 
      for instance, Ge. The short-range nature of the exchange integrals involved in 
      HSE calculations makes their computation notably faster than regular hybrid 
      functionals. The current results, paired with earlier work, suggest that HSE is a 
      fast and accurate alternative to established density functionals, especially for 
      solid state calculations.
FAU - Heyd, Jochen
AU  - Heyd J
AD  - Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA.
FAU - Peralta, Juan E
AU  - Peralta JE
FAU - Scuseria, Gustavo E
AU  - Scuseria GE
FAU - Martin, Richard L
AU  - Martin RL
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2005/12/27 09:00
MHDA- 2005/12/27 09:01
CRDT- 2005/12/27 09:00
PHST- 2005/12/27 09:00 [pubmed]
PHST- 2005/12/27 09:01 [medline]
PHST- 2005/12/27 09:00 [entrez]
AID - 10.1063/1.2085170 [doi]
PST - ppublish
SO  - J Chem Phys. 2005 Nov 1;123(17):174101. doi: 10.1063/1.2085170.