Self-consistent field theory applications

McWeeny, R., Proc. Roy. Soc. [London) A237, 355, (ii) "The density matrix in self-consistent field theory. II. Applications in the molecular orbital theory of conjugated systems."... 

G. Berthier, M. Defranceschi, J. Delhalle in Self-Consistent Field Theory and Applications. R. Carbo, M. Klobukowski Eds, Elsevier, Amsterdam 1990, "Studies in Physical and Theoretical Chemistry ", n 70, p. 387... 

This chapter is concerned with the application of liquid state methods to the behavior of polymers at surfaces. The focus is on computer simulation and liquid state theories for the structure of continuous-space or off-lattice models of polymers near surfaces. The first computer simulations of off-lattice models of polymers at surfaces appeared in the late 1980s, and the first theory was reported in 1991. Since then there have been many theoretical and simulation studies on a number of polymer models using a variety of techniques. This chapter does not address or discuss the considerable body of literature on the adsorption of a single chain to a surface, the scaling behavior of polymers confined to narrow spaces, or self-consistent field theories and simulations of lattice models of polymers. The interested reader is instead guided to review articles [9-11] and books [12-15] that cover these topics. 

J. Paldus, Hartree-Fock Stability and Symmetry Breaking. In R. Garbo and M. Klobukowski (Eds.) Self-Consistent Field Theory and Applications (Elsevier, Amsterdam, 1990), pp. 1-45. 

The contribution "Application of Meso-Scale Field-based Models to Predict Stability of Particle Dispersions in Polymer Melts" by Prasanna Jog, Valeriy Ginzburg, Rakesh Srivastava, Jeffrey Weinhold, Shekhar Jain, and Walter Chapman examines and compares Self Consistent Field Theory and interfacial Statistical Associating Fluid Theory for use in predicting the thermodynamic phase behavior of dispersions in polymer melts. Such dispersions are of quite some technological importance in the... 

Self-consistent Field Theory and Applications edited by R. Carbo and M. Klobukowski... 

As mentioned earlier, studies of simple linear surfactants in a solvent (i.e, those without any third component) allow one to examine the sufficiency of coarse-grained lattice models for predicting the aggregation behavior of micelles and to examine the limits of applicability of analytical lattice approximations such as quasi-chemical theory or self-consistent field theory (in the case of polymers). The results available from the simulations for the structure and shapes of micelles, the polydispersity, and the cmc show that the lattice approach can be used reliably to obtain such information qualitatively as well as quantitatively. The results are generally consistent with what one would expect from mass-action models and other theoretical techniques as well as from experiments. For example. Desplat and Care [31] report micellization results (the cmc and micellar size) for the surfactant h ti (for a temperature of = ksT/tts = /(-ts = 1-18 and... 

Almlof J, Faegri K Jr (1990) In Carbo R, Klobukowski M (eds) Self-consistent field theory and applications. Elsevier, Amsterdam, p 195... 

The dynamic self-consistent field theory has been widely used in the form of MESODYN [97]. This scheme has been extended to study the effect of shear on phase separation or microstructure formation, and to investigate the morphologies of block copolymers in thin films. In many practical applications, however, rather severe numerical approximations (e.g., very large discretization in space or contour length) have been invoked, that make a quantitative comparison to the the original model of the SCF theory difficult, and only the qualitative behavior could be captured. 

At the age of 23, Felix Bloch published an article called Uberdie QuantemnechanikderElektronen in Kristallgittem" in Zeitschrift filr Physik, 52, 555 (1928) (only two years after Schrodinger s historic publication) on the translational symmetry of the wave function. This was also the first application of LCAO expansion. In 1931, Leon Brillouin published a book entitled Quantenstatistik (Springer Verlag, Berlin), in which the author introduced some of the fundamental notions of band theory. The first at initio calculations for a polymer were made by Jean-Marie Andre in a paper Self-consistent field theory for the electronic structure of polymers , published in the Journal of Chemical Physics, 50, 1536 (1969). 

R. Carbo and J. Klobukowski, Self-Consistent Field Theory and Applications, Elseviei New York, 1990. 

Olsen J and J0rgensen P 1995 Time-dependent response theory with applications to self-consistent field and multiconfigurational self-consistent field wave functions Modern Electronic Structure Theory vo 2, ed D R Yarkony (Singapore World Scientific) pp 857-990... 

J. Olsen and P. Jorgensen. Time-Dependent Response Theory with Applications to Self-Consistent Field and Multiconfigurational Self-Consistent Field Wave Functions, in Modern Electronic Structure Theory, edited by D. R. Yarkony, volume 2, chapter 13, pp. 857-990. World Scientific, Singapore, 1995. 

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