A chemist's guide to density functional theory
Density 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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Electron Density and Hole Functions
11 other sections not shown
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