Molecular Modeling: Problem Formulation and Wrapping Contexts

Chapter
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 17)

Abstract

In this chapter we start with a brief recap of the general setting of the molecular modeling problem and the quantum mechanical and quantum chemical techniques. It may be of interest for students to follow the description of nonstandard tools of quantum mechanics and quantum chemistry presented after that. These tools are then used to develop a general scheme for separating electronic variables in complex molecular systems, which yields the explicit form of its potential energy surface in terms of the electronic structure variables of the subsystem treated at a quantum mechanical level, of the force fields for the subsystem treated classically, and explicitly expressing the central object of any hybrid scheme – the inter-subsystem junction – in terms of the generalized observables of the classically treated subsystem: its one-electron Green’s function and polarization propagator.

Keywords

Wave Function Young Tableau Slater Determinant Trial Wave Function Exact Ground State 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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