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Molecular DFT

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

Modified: Sun Mar 30 17:00:00 1997 GMT
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