'Functionals' presentation slideshows

CHEM 938: Density Functional Theory

CHEM 938: Density Functional Theory. exchange-correlation functionals. January 28, 2010. Exchange-Correlation Functionals. the accuracy of a DFT calculation hinges on the exchange-correlation functional that is used. before we begin :.

1.54k views • 58 slides

Chapter 6. Calculation of physical and chemical properties of nanomaterials. (2 hours).

338 views • 33 slides

Chapter 6. Calculation of physical and chemical properties of nanomaterials. (2 hours).

336 views • 33 slides

Electron Correlation

repulsion. attraction. attraction. Electron Correlation. Hartree-Fock results do not agree with experiment. Heirarchy of methods to treat electron-electron interactions electron correlation ie what approximation do we use for H ?. -. -. +.

323 views • 32 slides

More basics of DFT

More basics of DFT. Kieron Burke and friends UC Irvine Physics and Chemistry. References for ground-state DFT. ABC of DFT , by KB and Rudy Magyar, http://dft.uci.edu A Primer in Density Functional Theory , edited by C. Fiolhais et al. (Springer- Verlag , NY, 2003)

312 views • 31 slides

Improving the present nuclear energy functionals

268 views • 20 slides

The two main stream approaches

354 views • 2 slides

Pd(PH 3 ) 2 C 10 H 12 n = 10

Orbital-Dependent Density Functionals for Catalysis Pd interactions with polyenes in complexes Boris B. Averkiev, Yan Zhao, and Donald G. Truhlar, University of Minnesota.

106 views • 1 slides