A Chemist's Guide to Density Functional Theory

Density functional theory (DFT) has become a major technique in quantum chemical calculations. In particular its excellent "price/performance" ratio has resulted in a growing number of DFT applications in computational chemistry. The fact that modern DFT programs can be used as black box tools on PCs makes them attractive for users without a deep quantum theoretical background. However, the uncritical use of theoretical strategies easily produces misleading or even plainly wrong results. This text is dedicated to such users in the area of chemistry. It provides a detailed discussion of the merits and difficulties of DFT calculations and presents a section with explicit examples of the most important quantum chemical applications. Thus it serves two purposes as: an easy-to-read introduction into DFT and its philosphy; and a practical guide to DFT calculations.