Slide 1 Density Functionals: Basic DFT Theory Sergio Aragon San Francisco State University CalTech PASI January 4-16, 2004 Slide 2 DFT Publications Slide 3 Outline Wavefunction…
Slide 1Fundamentals of DFT R. Wentzcovitch U of Minnesota VLab Tutorial Hohemberg-Kohn and Kohn-Sham theorems Self-consistency cycle Extensions of DFT Slide 2 BO approximation…
Slide 1 Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method Karlheinz Schwarz Institute of Materials Chemistry…
* Currently at the Unilever Center for Molecular Informatics, University of Cambridge Multidimensional de Broglie - Bohm dynamics: the quantum motion with trajectories Dr…