๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Effect of the damping function in dispersion corrected density functional theory

โœ Scribed by Stefan Grimme; Stephan Ehrlich; Lars Goerigk


Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
384 KB
Volume
32
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Sensitivity analysis and uncertainty cal
โœ Felix Hanke ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 326 KB

The precision of binding energies and distances computed with dispersion-corrected density functional theory (DFT-D) is investigated by propagation of uncertainties, yielding relative uncertainties of several percent. Sensitivity analysis is used to calculate the geometry-dependent relative importan

Exploring the limits of gradient correct
โœ Becke, Axel D. ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 146 KB ๐Ÿ‘ 2 views

We have recently proposed a simple and systematic approach to the generation of exchange-correlation functionals in density-functional theory by linear least-squares fitting to accurate thermochemical reference data. In a series of four publications, new functionals with gradient corrections of firs

Application of semiempirical long-range
โœ Torsten Kerber; Marek Sierka; Joachim Sauer ๐Ÿ“‚ Article ๐Ÿ“… 2008 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 258 KB

## Abstract Ewald summation is used to apply semiempirical longโ€range dispersion corrections (Grimme, J Comput Chem 2006, 27, 1787; 2004, 25, 1463) to periodic systems in density functional theory. Using the parameters determined before for molecules and the Perdewโ€Burkeโ€Ernzerhof functional, struc

Regional self-interaction correction of
โœ Takao Tsuneda; Muneaki Kamiya; Kimihiko Hirao ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 141 KB

## Abstract We propose a new simple scheme for selfโ€interaction correction (SIC) of exchange functionals in the density functional theory. In the new scheme, exchange energies are corrected by substituting exchange selfโ€interactions for exchange functionals in regions of selfโ€interaction. To classi