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A Chemist’s Guide to Density Functional Theory. Second Edition

Wolfram Koch, Max C. Holthausen

ISBNs: 3-527-30372-3 (Softcover); 3-527-60004-3 (Electronic)

Wolfram Koch, Max C. Holthausen

A Chemist’s Guide to

Density Functional Theory

Second Edition

A Chemist’s Guide to Density Functional Theory. Second Edition

Wolfram Koch, Max C. Holthausen

ISBNs: 3-527-30372-3 (Softcover); 3-527-60004-3 (Electronic)

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A Chemist’s Guide to Density Functional Theory. Second Edition

Wolfram Koch, Max C. Holthausen

ISBNs: 3-527-30372-3 (Softcover); 3-527-60004-3 (Electronic)

Wolfram Koch, Max C. Holthausen

A Chemist’s Guide to

Density Functional Theory

Second Edition

Weinheim · New York · Chichester · Brisbane · Singapore · Toronto

III

A Chemist’s Guide to Density Functional Theory. Second Edition

Wolfram Koch, Max C. Holthausen

ISBNs: 3-527-30372-3 (Softcover); 3-527-60004-3 (Electronic)

Prof. Dr. Wolfram Koch

Dr. Max C. Holthausen

Gesellschaft Deutscher Chemiker

Fachbereich Chemie

(German Chemical Society)

Philipps-Universität Marburg

Varrentrappstraße 40–42

Hans-Meerwein-Straße

D-60486 Frankfurt

D-35032 Marburg

Germany

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A Chemist’s Guide to Density Functional Theory. Second Edition

Wolfram Koch, Max C. Holthausen

ISBNs: 3-527-30372-3 (Softcover); 3-527-60004-3 (Electronic)

Foreword

It is a truism that in the past decade density functional theory has made its way from a

peripheral position in quantum chemistry to center stage. Of course the often excellent

accuracy of the DFT based methods has provided the primary driving force of this develop-

ment. When one adds to this the computational economy of the calculations, the choice for

DFT appears natural and practical. So DFT has conquered the rational minds of the quan-

tum chemists and computational chemists, but has it also won their hearts? To many, the

success of DFT appeared somewhat miraculous, and maybe even unjust and unjustified.

Unjust in view of the easy achievement of accuracy that was so hard to come by in the wave

function based methods. And unjustified it appeared to those who doubted the soundness of

the theoretical foundations. There has been misunderstanding concerning the status of the

one-determinantal approach of Kohn and Sham, which superficially appeared to preclude

the incorporation of correlation effects. There has been uneasiness about the molecular

orbitals of the Kohn-Sham model, which chemists used qualitatively as they always have

used orbitals but which in the physics literature were sometimes denoted as mathematical

constructs devoid of physical (let alone chemical) meaning.

Against this background the Chemist’s Guide to DFT is very timely. It brings in the

second part of the book the reader up to date with the most recent successes and failures of

the density functionals currently in use. The literature in this field is exploding in such a

manner that it is extremely useful to have a comprehensive overview available. In particu-

lar the extensive coverage of property evaluation, which has very recently been enormously

stimulated by the time-dependent DFT methods, will be of great benefit to many (compu-

tational) chemists. But I wish to emphasize in particular the good service the authors have

done to the chemistry community by elaborating in the first part of the book on the ap-

proach that DFT takes to the physics of electron correlation. A full appreciation of DFT is

only gained through an understanding of how the theory, in spite of working with an orbital

model and a single determinantal wave function for a model system of noninteracting elec-

trons, still achieves to incorporate electron correlation. The authors justly put emphasis on

the pictorial approach, by way of Fermi and Coulomb correlation holes, to understanding

exchange and correlation. The present success of DFT proves that modelling of these holes,

even if rather crudely, can provide very good energetics. It is also in the simple physical

language of shape and extent (localized or delocalized) of these holes that we can under-

stand where the problems of that modelling with only local input (local density, gradient,

Laplacian, etc.) arise. It is because of the well equilibrated treatment of physical principles

and chemical applications that this book does a good and very timely service to the compu-

tational and quantum chemists as well as to the chemistry community at large. I am happy

to recommend it to this audience.

E VERT J AN B AERENDS , Amsterdam

October 1999

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