Hauptseminar Multiscale Simulations SS 2016/XCfunctionals DFT electronic properties DNA

From ICPWiki
Jump to: navigation, search

More information will become available soon.

Datum
tba"tba" contains an extrinsic dash or other characters that are invalid for a date interpretation.
Thema
Exchange-correlation functionals in density functional theory: electronic properties of DNA
Vortragender
tba
Betreuer
Maria Fyta

Contents

In this topic, various exchange-correlation functionals used within the density functional theory (DFT) approach will be examined. Attention will be given on van der Waals functionals and their accuracy and efficiency in DFT simulations. At a next step, the use of different functionals in simulating DNA and its electronic properties will be discussed.

Literature

  • J Klimeš, A Michaelides, Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory, J. Chem. Phys. 137, 120901 (2012).
  • V.R. Cooper, T. Thonhauser, and D.C. Langreth, An application of the van der Waals density functional: Hydrogen bonding and stacking interactions between nucleobases, J. Chem. Phys. 128, 204102 (2008).
  • B. Santra1, A. Michaelides, and M. Scheffler, On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit, J. Chem. Phys. 127, 184104 (2007).
  • I. Dąbkowska, P. Jurečka, and P. Hobza, On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level, J. Chem. Phys. 122, 204322 (2005).