PMID- 20025318
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20100302
LR  - 20091222
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 131
IP  - 23
DP  - 2009 Dec 21
TI  - A simple nonlocal model for exchange.
PG  - 234111
LID - 10.1063/1.3274824 [doi]
AB  - This work presents a new nonlocal model for the exchange energy density. The 
      model is obtained from the product of the Kohn-Sham one-particle density matrix 
      used to construct exact [Hartree-Fock-like (HF)] exchange, and an approximate 
      density matrix used to construct local spin-density approximation (LSDA) 
      exchange. The proposed exchange energy density has useful formal properties, 
      including correct spin and coordinate scaling and the correct uniform limit. It 
      can readily be evaluated in finite basis sets, with a computational scaling 
      intermediate between HF exchange and semilocal quantities such as the 
      noninteracting kinetic energy density. Applications to representative systems 
      indicate that its properties are typically intermediate between HF and LSDA 
      exchange, and often similar to global hybrids of HF and LSDA exchange. The model 
      is proposed as a novel "Rung 3.5" ingredient for constructing approximate 
      exchange-correlation functionals.
FAU - Janesko, Benjamin G
AU  - Janesko BG
AD  - Department of Chemistry, Texas Christian University, Fort Worth, Texas 76109, 
      USA. b.janesko@tcu.edu
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2009/12/23 06:00
MHDA- 2009/12/23 06:01
CRDT- 2009/12/23 06:00
PHST- 2009/12/23 06:00 [entrez]
PHST- 2009/12/23 06:00 [pubmed]
PHST- 2009/12/23 06:01 [medline]
AID - 10.1063/1.3274824 [doi]
PST - ppublish
SO  - J Chem Phys. 2009 Dec 21;131(23):234111. doi: 10.1063/1.3274824.