## A chemist's guide to density functional theoryDensity functional theory (DFT) is a shooting star among quantum chemical techniques and has developed into a major player in the computational chemistry arena within only a decade. In particular, its excellent 'price/performance' ratio has stimulated an ever-growing number of DFT applications in almost all fields of chemistry. However, many use DFT programs as black-box tools without having a quantum theoretical background or a concise knowledge about the strengths and weaknesses of this approach. This text is designed to bridge that gap and to guide the non-expert user through the minefield arising from an uncritical use of DFT methods. "Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particulary instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!" Paul von Ragu? Schleyer |

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This is a wonderful book to whomever would like to start and to understand DFT at an introductory as well as at a deeper level. I guess, once you understand the first 7 chapters, your knowledge will be sufficient enough to tackle any advanced topics of DFT and gives you enormous confidence on DFT. Of course, book is more towards molecules (what all you need to know while running a Gaussian, ADF, DMol, Turbomole etc. package). So, other books should be consulted, if your interest is to perform solid-state DFT calculations.

### Contents

Preface VD | 1 |

Electron Density and Hole Functions | 19 |

Early Attempts | 29 |

Copyright | |

11 other sections not shown

### Other editions - View all

A Chemist's Guide to Density Functional Theory Wolfram Koch,Max C Holthausen No preview available - 2001 |

A Chemist's Guide to Density Functional Theory Wolfram Koch,Max C. Holthausen No preview available - 2001 |

### Common terms and phrases

accuracy Adamo applications approach approximate density functional asymptotic atomization energies B3LYP functional B3LYP hybrid Barone barrier basis functions basis set Becke binding energies BLYP bond lengths BVWN calculations CCSD(T chapter charge density chemical shifts chemistry complexes computed contributions correct correlation effects correlation functional corresponding Coulomb density functional methods density functional theory discussion electron correlation electron density equation error exact exchange example exchange and correlation exchange-correlation functional exchange-correlation potential excitation energies experimental Fermi hole func geometries GGA functionals gradient gradient-corrected Hartree-Fock Hence hybrid functionals hydrogen bonds hyperfine coupling integrals interaction ionization energies kcal/mol kinetic energy Kohn-Sham larger molecular molecules non-interacting nuclei obtained open-shell orbitals overestimated particular performance polarizabilities polarized prediction problem properties quantum quantum chemistry reaction respect scheme self-interaction significantly Slater determinant SLYP species structure studies SVWN symmetry Table techniques theoretical tion tional transition-metal underestimated water dimer wave function based