Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Dispersion-Corrected Atom-Centered Potentials for Phosphorous
 
research article

Dispersion-Corrected Atom-Centered Potentials for Phosphorous

Cascella, M.  
•
Lin, I.C.  
•
Tavernelli, I.  
Show more
2009
Journal of Chemical Theory and Computation

Dispersion-corrected atom-centered; potentials (DCACPs) for the element phosphorus were generated and tested for the BLYP, BP, and PBE generalized gradient approximations of the exchange-correlation functional. The accuracy and transferability of the DCACPs were tested by evaluating the interaction energy of different weakly bound molecular systems (P-2, PH3, and PN dimers). These results were compared to reference CCSD(T) calculations and standard density functional theory (DFT). The DCACP were also tested in the case of condensed phase systems. Specifically, the density and cohesive energies of beta-white and black phosphorus were estimated and compared to available experimental data. Our results show an overall strong improvement both at the qualitative and quantitative level, with respect to uncorrected generalized gradient approximation DFT results for all three functionals. In particular, BLYP-corrected results show the maximal transferability, reporting for all systems a deviation from CCSD(T) results of less than 1% in the predicted binding energies.

  • Details
  • Metrics
Type
research article
DOI
10.1021/ct9003756
Web of Science ID

WOS:000271522500002

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

2009

Published in
Journal of Chemical Theory and Computation
Volume

5

Start page

2930

End page

2934

Subjects

Density-Functional Theory

•

Der-Waals Interactions

•

Noncovalent Interactions

•

Empirical Corrections

•

Correlation-Energy

•

Approximation

•

Forces

•

Complexes

•

Benzene

•

Dimers

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
January 4, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/45032
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés