Density Functionals

1. Front Matter

   Pages i-vii

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2. Accurate Thermochemistry for Large Molecules with Modern Density Functionals

   • Marc Steinmetz, Andreas Hansen, Stephan Ehrlich, Tobias Risthaus, Stefan Grimme

   Pages 1-23

3. Density Functional Theory Beyond the Generalized Gradient Approximation for Surface Chemistry

   • Benjamin G. Janesko

   Pages 25-51

4. Short-Range Cut-Off of the Summed-Up van der Waals Series: Rare-Gas Dimers

   • Abhirup Patra, Bing Xiao, John P. Perdew

   Pages 53-80

5. Judging Density-Functional Approximations: Some Pitfalls of Statistics

   • Andreas Savin, Erin R. Johnson

   Pages 81-95

6. The Ring and Exchange-Ring Approximations Based on Kohn–Sham Reference States

   • Andreas Heßelmann

   Pages 97-144

7. Non-analytic Spin-Density Functionals

   • Martín A. Mosquera, Adam Wasserman

   Pages 145-174

8. Fractional Kohn–Sham Occupancies from a Strong-Correlation Density Functional

   • Axel D. Becke

   Pages 175-186

9. Back Matter

   Pages 187-189

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The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.

• Functional Development
• Homodesmotic Reactions
• Isodesmic Fractional Charges and Spins
• Local-Hybrid Functionals
• Non-local Functionals
• RPA
• Range-Separated Functionals
• Substituent Effects
• Wavefunction Methods

• Department of Chemistry, Dalhousie University, Halifax, Canada

  Erin R. Johnson

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