Self-consistent field techniques

The theory of Chaban (16) involves a self-consistent field technique for randomly distributed inclusions at low concentrations. The field at each inclusion is equal to the sum of the incident field and the fields scattered by all other inclusions minus its own self field. Thus, the self consistent approach attempts to improve... 

In order to correctly treat the macromolecular environment, we have partitioned our system in two regions the active site treated at QM level and the outer region treated at MM level. Hybrid QM/MM computations have been performed using a local modified version of Gaussian 09 code [39], in which the local self-consistent field technique (LSCF) [40, 41] has been implemented. The coupling with MM has been performed by a local modified version of the Tinker code [42]. 

Standard Model for Compressible Multicomponent Polymer Melts and Self-Consistent Field Techniques... 

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. 

Asymptotic analysis, electronic states, triatomic quantum reaction dynamics, 317—318 Azulene molecule, direct molecular dynamics, complete active space self-consistent field (CASSCF) technique, 408-410... 

Density functional theory, direct molecular dynamics, complete active space self-consistent field (CASSCF) technique, non-adiabatic systems, 404-411 Density operator, direct molecular dynamics, adiabatic systems, 375-377 Derivative couplings conical intersections, 569-570 direct molecular dynamics, vibronic coupling, conical intersections, 386-389 Determinantal wave function, electron nuclear dynamics (END), molecular systems, final-state analysis, 342-349 Diabatic representation ... 

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