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
Effect of the damping function in dispersion corrected density functional theory
โ 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.
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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
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