PMID- 15918695
OWN - NLM
STAT- MEDLINE
DCOM- 20070109
LR  - 20131121
IS  - 0021-9606 (Print)
IS  - 0021-9606 (Linking)
VI  - 122
IP  - 18
DP  - 2005 May 8
TI  - First principles local pseudopotential for silver: towards orbital-free 
      density-functional theory for transition metals.
PG  - 184108
AB  - Orbital-free density-functional theory (OF-DFT) with modern kinetic-energy 
      density functionals (KEDFs) is a linear scaling technique that accurately 
      describes nearly-free-electron-like (main group) metals. In an attempt towards 
      extending OF-DFT to transition metals, here we consider whether OF-DFT can be 
      used effectively to study Ag, a metal with a localized d shell. OF-DFT has two 
      approximations: use of a KEDF and local pseudopotentials (LPSs). This paper 
      reports construction of a reasonably accurate LPS for Ag by means of inversion of 
      the Kohn-Sham (KS) DFT equations in a bulk crystal environment. The accuracy of 
      this LPS is determined within KS-DFT (where the exact noninteracting kinetic 
      energy is employed) by comparing its predictions of bulk properties to those 
      obtained from a conventional (orbital-based) nonlocal pseudopotential (NLPS). We 
      find that the static bulk properties of fcc and hcp Ag predicted within KS-DFT 
      using this LPS compare fairly well to those predicted by an NLPS. With the 
      transferability of the LPS established, we then use this LPS in OF-DFT, where 
      several approximate KEDFs were tested. We find that a combination of the 
      Thomas-Fermi (T(TF)) and von Weizsacker (T(vW)) functionals (T(vW)+0.4T(TF)) 
      produces better densities than those from the linear-response-based Wang-Teter 
      KEDF. However, the equations of state obtained from both KEDFs in OF-DFT contain 
      unacceptably large errors. The lack of accurate KEDFs remains the final barrier 
      to extending OF-DFT to treat transition metals.
FAU - Zhou, Baojing
AU  - Zhou B
AD  - Department of Chemistry and Biochemistry, University of California, Los Angeles, 
      California 90095-1569, USA.
FAU - Carter, Emily A
AU  - Carter EA
LA  - eng
PT  - Journal Article
PT  - Research Support, U.S. Gov't, Non-P.H.S.
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
RN  - 0 (Coloring Agents)
RN  - 0 (Transition Elements)
RN  - 3M4G523W1G (Silver)
SB  - IM
MH  - Chemistry, Physical/*methods
MH  - Coloring Agents
MH  - Crystallization
MH  - Models, Chemical
MH  - Models, Statistical
MH  - Models, Theoretical
MH  - Physics/methods
MH  - Silver/*chemistry
MH  - Software
MH  - Staining and Labeling
MH  - Transition Elements/*chemistry
EDAT- 2005/05/28 09:00
MHDA- 2007/01/11 09:00
CRDT- 2005/05/28 09:00
PHST- 2005/05/28 09:00 [pubmed]
PHST- 2007/01/11 09:00 [medline]
PHST- 2005/05/28 09:00 [entrez]
AID - 10.1063/1.1897379 [doi]
PST - ppublish
SO  - J Chem Phys. 2005 May 8;122(18):184108. doi: 10.1063/1.1897379.