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research article

Multicenter density functionals: revised expression of the standard approximations of exchange-correlation functional

Tavernelli, I.  
•
Lin, I.C.  
•
Rothlisberger, U.  
2009
Physical Review B

We propose to express corrections to the standard approximations of the exchange-correlation functionals in the form of multiatom-centered functionals that can be related to the atoms-in-molecules theory of Bader and a multicenter density expansion. Unlike conventional functionals, the variables of these multicenter functionals are the positions and identities of the nuclei, which can unambiguously be determined from the topology of the electronic density. The proposed multicenter correction is used to provide a theoretical basis for the dispersion-corrected atom-centered potential (DCACP) approach used to improve van der Waals interactions in conventional density functional theory. Convergence to the correct long-range asymptotic behavior of the multicenter expansion for DCACPs is demonstrated in the test case of the H-2 van der Waals dimer.

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Type
research article
DOI
10.1103/PhysRevB.79.045106
Web of Science ID

WOS:000262978400022

Author(s)
Tavernelli, I.  
Lin, I.C.  
Rothlisberger, U.  
Date Issued

2009

Published in
Physical Review B
Volume

79

Article Number

045106

Subjects

density functional theory

•

van der Waals forces

•

Electron-Density

•

Polyatomic-Molecules

•

Systems

•

Biomolecules

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
February 13, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/35305
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