Introduction to Molecular Approaches of Density Functional Theory

Jan K. Labanowski (jkl@ccl.net)

Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43221-1153

INTRODUCTION

WAVE FUNCTIONS

FUNCTION, OPERATOR, AND FUNCTIONAL

HAMILTONIAN

EARLY DFT APPROACHES

HOHENBERG AND KOHN THEOREMS

KOHN SHAM METHOD

DFT PERFORMANCE

DFT FOR LARGE MOLECULES

REFERENCES