PMID- 25561554
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20150325
LR  - 20240322
IS  - 1091-6490 (Electronic)
IS  - 0027-8424 (Print)
IS  - 0027-8424 (Linking)
VI  - 112
IP  - 3
DP  - 2015 Jan 20
TI  - Semilocal density functional obeying a strongly tightened bound for exchange.
PG  - 685-9
LID - 10.1073/pnas.1423145112 [doi]
AB  - Because of its useful accuracy and efficiency, density functional theory (DFT) is 
      one of the most widely used electronic structure theories in physics, materials 
      science, and chemistry. Only the exchange-correlation energy is unknown, and 
      needs to be approximated in practice. Exact constraints provide useful 
      information about this functional. The local spin-density approximation (LSDA) 
      was the first constraint-based density functional. The Lieb-Oxford lower bound on 
      the exchange-correlation energy for any density is another constraint that plays 
      an important role in the development of generalized gradient approximations 
      (GGAs) and meta-GGAs. Recently, a strongly and optimally tightened lower bound on 
      the exchange energy was proved for one- and two-electron densities, and 
      conjectured for all densities. In this article, we present a realistic "meta-GGA 
      made very simple" (MGGA-MVS) for exchange that respects this optimal bound, which 
      no previous beyond-LSDA approximation satisfies. This constraint might have been 
      expected to worsen predicted thermochemical properties, but in fact they are 
      improved over those of the Perdew-Burke-Ernzerhof GGA, which has nearly the same 
      correlation part. MVS exchange is however radically different from that of other 
      GGAs and meta-GGAs. Its exchange enhancement factor has a very strong dependence 
      upon the orbital kinetic energy density, which permits accurate energies even 
      with the drastically tightened bound. When this nonempirical MVS meta-GGA is 
      hybridized with 25% of exact exchange, the resulting global hybrid gives 
      excellent predictions for atomization energies, reaction barriers, and weak 
      interactions of molecules.
FAU - Sun, Jianwei
AU  - Sun J
AD  - Departments of Physics and.
FAU - Perdew, John P
AU  - Perdew JP
AD  - Departments of Physics and Chemistry, Temple University, Philadelphia, PA 19122 
      perdew@temple.edu.
FAU - Ruzsinszky, Adrienn
AU  - Ruzsinszky A
AD  - Departments of Physics and.
LA  - eng
PT  - Journal Article
PT  - Research Support, U.S. Gov't, Non-P.H.S.
DEP - 20150105
PL  - United States
TA  - Proc Natl Acad Sci U S A
JT  - Proceedings of the National Academy of Sciences of the United States of America
JID - 7505876
PMC - PMC4311813
OTO - NOTNLM
OT  - density functional theory
OT  - exchange energy
OT  - lower bound
COIS- The authors declare no conflict of interest.
EDAT- 2015/01/07 06:00
MHDA- 2015/01/07 06:01
PMCR- 2015/07/20
CRDT- 2015/01/07 06:00
PHST- 2015/01/07 06:00 [entrez]
PHST- 2015/01/07 06:00 [pubmed]
PHST- 2015/01/07 06:01 [medline]
PHST- 2015/07/20 00:00 [pmc-release]
AID - 1423145112 [pii]
AID - 201423145 [pii]
AID - 10.1073/pnas.1423145112 [doi]
PST - ppublish
SO  - Proc Natl Acad Sci U S A. 2015 Jan 20;112(3):685-9. doi: 10.1073/pnas.1423145112. 
      Epub 2015 Jan 5.