PMID- 16526846
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20070830
LR  - 20060310
IS  - 0021-9606 (Print)
IS  - 0021-9606 (Linking)
VI  - 124
IP  - 9
DP  - 2006 Mar 7
TI  - Scaling down the Perdew-Zunger self-interaction correction in many-electron 
      regions.
PG  - 94108
AB  - Semilocal density functional approximations (DFAs) for the exchange-correlation 
      energy suffer from self-interaction error, which is believed to be the cause of 
      many of the failures of common DFAs, such as poor description of charge transfer 
      and transition states of chemical reactions. The standard self-interaction 
      correction (SIC) of Perdew and Zunger mends some of these failures but spoils 
      such essential properties as thermochemistry and equilibrium bond lengths. The 
      Perdew-Zunger SIC seems to overcorrect many-electron systems. In this paper, we 
      propose a modified SIC, which is scaled down in many-electron regions. The new 
      SIC has an improved performance for many molecular properties, including total 
      energies, atomization energies, barrier heights of chemical reactions, ionization 
      potentials, electron affinities, and bond lengths. The local spin-density 
      approximation (LSDA) benefits from SIC more than higher-level functionals do. The 
      scaled-down SIC has only one adjustable parameter. Rationalization of the optimal 
      value of this parameter enables us to construct an almost-nonempirical version of 
      the scaled-down SIC-LSDA, which is significantly better than uncorrected LSDA and 
      even better than the uncorrected generalized gradient approximation. We present 
      an analysis of the formal properties of the scaled-down SIC and define possible 
      directions for further improvements. In particular, we find that exactness for 
      all one-electron densities does not guarantee correct asymptotics for the 
      exchange-correlation potential of a many-electron system.
FAU - Vydrov, Oleg A
AU  - Vydrov OA
AD  - Department of Chemistry, Rice University, Houston, Texas 77005, USA.
FAU - Scuseria, Gustavo E
AU  - Scuseria GE
FAU - Perdew, John P
AU  - Perdew JP
FAU - Ruzsinszky, Adrienn
AU  - Ruzsinszky A
FAU - Csonka, Gabor I
AU  - Csonka GI
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2006/03/11 09:00
MHDA- 2006/03/11 09:01
CRDT- 2006/03/11 09:00
PHST- 2006/03/11 09:00 [pubmed]
PHST- 2006/03/11 09:01 [medline]
PHST- 2006/03/11 09:00 [entrez]
AID - 10.1063/1.2176608 [doi]
PST - ppublish
SO  - J Chem Phys. 2006 Mar 7;124(9):94108. doi: 10.1063/1.2176608.