Difference between revisions of "Hauptseminar Multiscale Simulations SS 2016/XCfunctionals DFT electronic properties DNA"
Jump to navigation
Jump to search
| (One intermediate revision by the same user not shown) | |||
| Line 2: | Line 2: | ||
{{Seminartopic | {{Seminartopic | ||
| − | |topic= Exchange-correlation functionals in density functional theory: | + | |topic= Exchange-correlation functionals in density functional theory: structural properties of DNA |
|speaker=tba | |speaker=tba | ||
|date=tba | |date=tba | ||
| Line 16: | Line 16: | ||
* 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). | * 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). | * 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. | + | * B. Santra, 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). | * 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). | ||
Latest revision as of 15:09, 20 January 2016
More information will become available soon.
- "{{{number}}}" is not a number.
- Date
- tba"tba" contains an extrinsic dash or other characters that are invalid for a date interpretation.
- Topic
- Exchange-correlation functionals in density functional theory: structural properties of DNA
- Speaker
- tba
- Tutor
- 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 structural 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. Santra, 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).