'Hybrid functionals' presentation slideshows

Development and Implementation of Modern Density Functional Methods for Property Calculations

513 views • 49 slides

TDDFT: applications and special topics

TDDFT: applications and special topics. Carsten A. Ullrich University of Missouri. APS March Meeting, Denver March 2, 2014. Outline. PART I: How to do a time-dependent Kohn-Sham calculation, and what to get out of it PART II: TDDFT in the linear-response regime:

783 views • 47 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].

405 views • 32 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 ?. -. -. +.

329 views • 32 slides

Performance of DFT Sergio Aragon San Francisco State University CalTech PASI January 4-16, 2004

Performance of DFT Sergio Aragon San Francisco State University CalTech PASI January 4-16, 2004. H 2 Dissociation Curve. Performance: Ozone. Bond lengths & Bond Angles. Koch & Holthausen. Octahedral Cr Complex. Octahedral Metallic Carbonyls. Vibrational Frequencies. Thermochemistry.

343 views • 17 slides