Density functional theory in quantum chemistry

F. Furche, K. Burke. Time-dependent density functional theory in quantum chemistry. Ann. Rev. Comp. Chem., chapter XX. 2004. 

BECKE Density Functional Theories in Quantum Chemistry... 

T. Tsuneda, Density Functional Theory in Quantum Chemistry, DOI 10.1007/978-4-43 l-54825-6 l, Springer Japan 2014... 

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ACS Syntp. Ser. 394, American Chemical Society, VDhshington, DC, 1989, p. 165. Density-Functional Theories in Quantum Chemistry Beyond the Loc Density Approximation. 

Ed., Elsevier, Amsterdam, 2005, pp. 19-30. Time-Dependent Density Functional Theory in Quantum Chemistry. 

Tsuneda T (2014) Density functional theory in quantum chemistry. Springer, Tokyo 39. 

Kryachko, E. S., Petkov, I. Zh., Stoitsov, M. V. (1987). Method of local-scaling transformations and density functional theory in quantum chemistry. II. The procedure for reproducing a many-electron wave function tiom x-ray diffraction data on one-electron density. Int J. Quantum Chem. 32,467-472. 

When in 2004 Volumes 112 and 113 of Structure and Bonding were devoted to the Principles and Applications of Density Functional Theory in Inorganic Chemistry the editors N. Kaltsoyanis and J.E. McGardy noted It is difficult to overestimate the impact that Density Functional Theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoretical curiosity to become a central tool in the computational chemist s armory. In these volumes they described recent applications in inorganic and biochemistry and addressed key issues in spectroscopy, mechanistic studies, and magnetism. 

Parr, R.G. Aspects of Density Functional Theory . In Local Density Approximations in Quantum Chemistry and Solid State Physics , Dahl, J.P. and Avery, J., Eds. Plenum Press New York, 1984, pp. 21-31. 

Dunlap, B. I., 1987, Symmetry and Degeneracy in Xa and Density Functional Theory in Ab Initio Methods in Quantum Chemistry - II, Lawley, K. P. (ed.), Wiley, Chichester. 

Handy, N. C., 1994, Density Functional Theory in Lecture Notes in Quantum Chemistry II, Roos, B. O. (ed.), Springer, Heidelberg. 

Vargas, R., Cedillo, A., Garza, J., and Galvan, M. 2002. Reactivity criteria in spin-polarized density functional theory. In Reviews of Modem Quantum Chemistry, ed. 

Jorge M. Seminario, Density Functional Theory, in Advances in Quantum Chemistry, Vol. 33, Academic Press, San Diego, 1998. 

The hrst hve chapters (Part 1) present an overview of some methods that have been used in the recent hterature to calculate rate constants and the associated case studies. The main topics covered in this part include thermochemistry and kinetics, computational chemistry and kinetics, quantum instanton, kinetic calculations in liquid solutions, and new applications of density functional theory in kinetic calculations. The remaining hve chapters (Part II) are focused on apphcations even though methodologies are discussed. The topics in the second part include the kinetics of molecules relevant to combustion processes, intermolecular electron transfer reactivity of organic compounds, lignin model compounds, and coal model compounds in addition to free radical polymerization. 

Density functional theory A quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of atoms, molecules. 

The next block of chapters (by T.Helgaker, K.Ruud and P.R.Taylor, by W.Quapp, O.Imig, and D.Heidrich, and by G.Seifert and K.Kruger) is dedicated to the mathematical and quantum chemical techniques of calculating points on the RP. The last of these chapters includes a review of applications of the density functional theory in chemistry. 

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