Fundamentals of DFT R. Wentzcovitch U of Minnesota VLab Tutorial Hohemberg-Kohn and Kohn-Sham theorems Self-consistency cycle Extensions of DFT.
Fundamentals of DFT R. Wentzcovitch U of Minnesota VLab Tutorial
Lecture 11. Basis Functions & Basis Set Molecular Quantum Mechanics, Atkins & Friedman (4 th ed. 2005), Ch. 9.1-9.6 Essentials of Computational Chemistry.
RELATIVISTIC QUANTUM CHEMISTRY: FROM THE YELLOW COLOUR OF GOLD TO THE LEAD BATTERY Pekka PYYKKÖ (Department of Chemistry, University of Helsinki, Finland)
Ionization cross sections for W I and W II; Codes ATOM and MZ for atomic calculations
WAVES & WAVELETS Wayne M. Lawton Department of Mathematics National University of Singapore 2 Science Drive 2 Singapore 117543 Email [email protected].
