Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists
Two aspects are quintessential if one seeks to successfully perform DFT calculations: A basic understanding of how the concepts and models underlying the various manifestations of DFT are built, and an essential knowledge of what can be expected from DFT calculations and how to achieve the most appropriate results. This chapter expands on the development and philosophy of DFT, and aims to illustrate the essentials of DFT in a manner that is intuitively accessible. An analysis of the performance and applicability of DFT focuses on a representative selection of chemical properties, including bond lengths, bond angles, vibrational frequencies, electron affinities and ionization potentials, atomization energies, heats of formation, energy barriers, bond energies hydrogen bonding, weak interactions, spin states, and excited states.
KeywordsDensity Functional Theory Density Functional Theory Calculation Generalize Gradient Approximation Local Density Approximation Ground State Density
Books on DFT
Conceptual Developments and Applications of DFT
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Practical Developments and Applications of DFT
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- Zhao, Y., & Truhlar, D. G. (2008). The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: Two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theoretical Chemistry Accounts, 120, 215–241.CrossRefGoogle Scholar
- Zhao, Y., Gonzalez-Garcia, N., & Truhlar, D. G. (2005). Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods. The Journal of Physical Chemistry A, 109, 2012–2018.CrossRefGoogle Scholar
- Zhao, Y., Schultz, N. E., & Truhlar, D. G. (2006). Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions. Journal of Chemical Theory and Computation, 2, 364–382.CrossRefGoogle Scholar
Reviews and Overviews of DFT
- ADF. (2010). Amsterdam density functional software. http://www.scm.com/. Accessed 12 Mar 2010.
- Burke, K. (2010). More basics of DFT. http://dft.uci.edu/materials/tutorialsAPS08/tutorialKB.pdf. Accessed 10 Mar 2010.
- Kroto, H. (2010). Autobiography. http://nobelprize.org/nobel_prizes/chemistry/laureates/1996/kroto-autobio.html. Accessed 01 Mar 2010.