'Exact exchange' 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

Development and Implementation of Modern Density Functional Methods for Property Calculations

510 views • 49 slides

Efficient methods for computing exchange-correlation potentials for orbital-dependent functionals

Efficient methods for computing exchange-correlation potentials for orbital-dependent functionals. Viktor N. Staroverov Department of Chemistry, The University of Western Ontario, London, Ontario, Canada. IWCSE 2013 , Taiwan National University, Taipei , October 14 ?17, 2013.

530 views • 38 slides

GGAs: A History

GGAs: A History. P Briddon. Thomas Fermi. First attempt to write E[n]. An early DFT. Issue with KE: Used n 5/3 Seemed good for absolute energies Not accurate enough for energy differences. Hohenberg and Kohn (1964). Formal proof that can write E[n].

400 views • 32 slides