Details

Autor(en) / Beteiligte

• Seminario, J. M
• Politzer, Peter,

Titel

Modern density functional theory : a tool for chemistry [electronic resource]

Beschreibungen/Notizen

• Description based upon print version of record.
• Includes bibliographical references and index.
• Front Cover; Modern Density Functional Theory: A Tool for Chemistry; Copyright Page; Table of Contents; Chapter 1. An Introduction to Density Functional Theory in Chemistry; 1. Introduction; 2. Formalism; 3. Summary; Chapter 2. Semilocal Density Functionals for Exchange and Correlation: Theory and Applications; 1. Introduction; 2. Some Exact Conditions Satisfied by all Electronic Systems; 3. Local and Semilocal Approximations; 4. Recent Progress in Understanding Exact Conditions; 5. Applications of GGA's; 6. Concluding Remarks and Prospects
• Chapter 3. The Local-Scaling Version of Density Functional Theory: A Practical Method for Rigorous Calculations of Many-Electron Systems1. Introduction; 2. Theoretical Foundations of the Local-Scaling Version of Density Functional Theory; 3. Intra-Orbit and Inter-Orbit Optimization Schemes; 4. Density-Constrained Variation of the Kinetic Energy in the Context of the Local-Scaling Version of Density Functional Theory; 5. Applications; Chapter 4. Towards a Practical Algorithm for Large Molecule Calculations; 1. Introduction; 2. Theory; 3. Computational Details; 4. Projection Weights
• 5. Fermi Function6. Basis Sets; 7. Examples and Scaling; 8. Conclusion; Chapter 5. Symmetry and Density-Functional Exchange and Correlation; 1. Introduction; 2. Symmetry as a Computational Tool; 3. Broken Symmetry; 4. High-Magnetic-Moment Icosahedral Clusters; 5. Conclusions; Chapter 6. Development, Implementation and Applications of Efficient Methodologies for Density Functional Calculations; 1. Introduction; 2. Implementation; 3. Applications; 4. Future Directions; Chapter 7. DMol, a Standard Tool for Density Functional Calculations: Review and Advances; 1. Introduction
• 2. Review of Methodology3. Gradient-Dependent Density Functionals; 4. Symmetry and Periodic Boundary Conditions; 5. Fractional Occupations; 6. Application to Silicon Quantum Dots, Wires and Slabs; 7. Application to Some Carbonyl Complexes; 8. Conclusions; Chapter 8. Constrained Optimization Procedure for Finding Transition States and Reaction Pathways in the Framework of Gaussian Based Density Functional Method: the Case of Isomerization Reactions; 1. Introduction; 2. Method; 3. Results and Discussion; 4. Conclusions
• Chapter 9. The Calculation of NMR and ESR Spectroscopy Parameters Using Density Functional Theory1. Introduction; 2. Theory of Magnetic Resonance Parameters; 3. Calculation of Second-Order Properties in Kohn-Sham Density Functional Theory; 4. Gaussian (deMon) Implementation and Computational Details; 5. NMR Parameters; 6. ESR Parameters; 7. Concluding Remarks; Chapter 10. Density Functional Theory and Transition Metal Oxides; 1. Introduction; 2. Brief Resume of Density Functional Theory; 3. Transition Metal Oxide Diatomics as the Quality Gauge for Experiment and Theory
• 4. Ground State Properties of Transition Metal Oxides
• Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool for chemistry. This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covered, many are critically assessed, and some proposals for the future are reviewed. The book demonstrates that DFT is a practical solution to the problems standard ab initio methods have with chemical accuracy. The book is aimed at both the theoretical chemist and the experimentalist who want
• English